| Full name | Institute & Department | Institute country | Discipline | Research interests | Keywords | Type of researchers |
|---|---|---|---|---|---|---|
| Adams Hieab | Erasmus Mc - Rotterdam (Clinical Genetics) |
Netherlands | Life Sciences & Biotech | The Adams lab focuses on improving our fundamental understanding and clinical care of neurodegenerative disorders using deep characterization of large populations. We work with large-scale neuroimaging data (MRI/CT) and omics technologies (GWAS/WES/EWAS/TWAS). We use software for image processing/analysis, genetic association analyses, and enrichment analyses. We also development methods/software. | neuroimaging, genetics, brain, neuroscience, GWAS, Alzheimer's disease, Parkinson's disease, frontotemporal dementia |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Ala-Nissilä Tapio | Aalto University (Department Of Applied Physics) |
Finland | Physics | Theoretical and computational condensed matter, statistical and quantum physics. | statistical physics, multiscaling, molecular dynamics, coarse-graining, open quantum systems, quantum thermodynamics, transport, grain boundaries and dislocations, classical plasmonics |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Alava Mikko | Aalto University School Of Science (Applied Physics) |
Finland | Physics | My group works on complexity in materials deformation: plasticity, yielding, fracture, friction.... Some materials or systems under study include dislocation plasticity and soft matter such as foams. We also use modern Machine Learning approaches. | plasticity, fracture, friction |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Alcaraz López Onel Luis | University Of Oulu (Centre For Wireless Communications) |
Finland | Information & Communication Technologies | My research focuses on nowadays and future wireless communication systems and networks. The most common software tools that I use in my research are MatLab, Python and Wolfram Mathematica. | wireless communication, sustainable IoT, positioning systems, wireless power transfer, machine-type communications |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Aldinucci Marco | University Of Turin (Computer Science) |
Italy | Information & Communication Technologies | The parallel computing group at UNITO is focused on parallel and distributed programming models. Research interest includes but is not limited to: high-level programming models for exascale, node performance (CPU and GPU), distributed DL learning at scale, scientific computing (simulations, PDE, etc). More information at http://alpha.di.unito.it | Parallel programming models, AI, Distributed DL training, HPC, Scientific Computing |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Alkorta Osoro Ibon | Instituto De Quimica Medica (Csic) (Theoretical Chemisty Group) |
Spain | Chemistry | Dr. Ibon Alkorta has a large experience in the use of high level ab initio calculations for the study of weak interactions (non-standard hydrogen bonds and new non-covalent interactions . He also is involved in the theoretical prediction of NMR parameters (shielding and couling constant). He regularly uses quantum chemistry programs: Gaussian16, Gamess, Molpro, ADF, AIMAll, NBO | Computational Chemistry, Weak interactions, Hydrogen bonds, Halogen bonds, Pnicogen bonds, ab initio calculations, Atoms in Molecules, NMR calculations |
• Senior reasearchers |
| Alvioli Massimiliano | Consiglio Nazionale Delle Ricerche (Istituto Di Ricerca Per La Protezione Idrogeologica) |
Italy | Earth Sciences & Environment | Massi graduated in Physics and conducts landslide modeling research. He mainly deals with numerical modeling and applies parallel and distributed computing techniques borrowed from HPC to Geosciences. He is active in Geomorphology, Geomorphometry, Nuclear Physics. Software: GRASS GIS, QGIS, FORTRAN. Parallel applications: MPI (in FORTRAN), bash scripting (within GRASS GIS) and Pyhton subprocess. |
GIS, GRASS GIS, FORTRAN, MPI, BASH, landslides, modeling, physics |
• Senior reasearchers • Junior reasearchers • PhD students |
| Andolfo Annapaola | Irccs San Raffaele Scientific Institute (Promefa, Proteomics And Metabolomics Facility) |
Italy | Life Sciences & Biotech | Our Facility is equipped with state-of-the-art mass spectrometers for targeted and untargeted approaches, coupled to computational tools and databases (Mascot, MaxQuant, Cytoscape, MarkerView, MS-Dial). We identify biomolecules crucial in pathogenesis, diagnostics and disease monitoring, providing the information needed for the discovery of universal biomarkers as well as personalized medicine. | Quantitative proteomics, metabolomics, high resolution mass spectrometry, biomarkers discovery |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Andrada Diego | Saarland University (Inorganic Chemistry) |
Germany | Chemistry | Our research focuses on the fundamental aspects of chemical bonding in order to predict and build guidelines for the synthesis of hitherto unknown compounds. Additionally, we are also devoted to the design of catalysts for efficient bond activation. | Main Group Chemistry, Computational Chemistry, Chemical Bonding |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Antonopoulos Chris | University Of Essex (Mathematical Sciences) |
United Kingdom | Mathematics | Dr Antonopoulos has been at the University of Essex since Sep. 2015, where he is involved in teaching and in carrying out research in dynamical systems, chaos theory, complex systems and networks, and computational neuroscience. Software: 1) Fortran 2) C 3) C+ 4) Matlab 5) Mathematica 6) R |
Dynamical systems, Chaotic indicators, Weakly and chaotic dynamics, Complex systems, Complex networks, Collective behaviour, Brain dynamics, Computational neuroscience, Synchronisation, Chimera states |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Antonuccio-Delogu Vincenzo | Istituto Nazionale Di Astrofisica (Catania Astrophysical Observatory) |
Italy | Physics | I work on the propagation of relativistic jets produced by Supermassive Black Holes (SMBHs) within their host galaxies. I use code FLASH code to this purpose, with modules developed in my research group. I have recently developed a Python interface between parallel MHD relativistic codes and FLASH, to bridge the spatial and temporal gap between the SMBHs and their host galaxies. |
Jets, relativistic, Galaxy-Black Hole co-evolution, Active Galactic Nuclei: Simulations, High Energy Astrophyics, Supermassive Black Holes. |
• Senior reasearchers • Junior reasearchers • PhD students |
| Arnone Andrea | University Of Florence (Department Of Industrial Engineering) |
Italy | Engineering & Technology | Andrea Arnone is a full professor of Fluid Machinery at the University of Florence. His research involves the use of computational fluid dynamics with a special focus on turbomachinery design and analysis. He has developed two- and three-dimensional codes (Traf) that cover applications from aerodynamics to aero elasticity and noise prediction in turbomachinery. |
CFD, Turbomachinery, Pumps, Compressors, Turbine |
• Senior reasearchers |
| Artacho Emilio | Cic Nanogune (Theory) |
Spain | Physics | Theoretical and computational condensed matter physics, including methodological developments in the SIESTA context. Recently mostly related to TD-DFT in real time for the description of non-equilibrium processes related to radiation damage. Using SIESTA | DFT, TD-DFT, SIESTA, Non-equilibrium, molecular dynamics, water, perovskite oxide heterostructures |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Artrith Nongnuch | Debye Institute For Nanomaterials Science, Utrecht University (Chemistry) |
Netherlands | Material Sciences | Our team includes the main developers of the open-source software ænet (http://ann.atomistic.net), a package for the construction and application of machine learning (ML) models for materials science. Our research focuses on the development and application of first principles and ML methods for the computational discovery of energy materials and for the interpretation of experimental observations. | DFT, Machine learning, Artificial neural networks, Energy materials, Catalysis, Energy storage, Fuel cells |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Artur Nenov | Università Di Bologna (Dipartimento Di Chimica Industriali) |
Italy | Chemistry | development and application of ab initio techniques for nonlinear electronic spectroscopy in the Vis, UV and Xray and for non-adiabatic MQCD simulations to study the photochemistry of DNA/RNA and molecular switches. Code development: COBRAMM (interface of software for ground and excited state molecular modeling), SPECTRON (code for spectroscopy simulations), MOLCAS (code for QM calculations) | multiconfigurational wavefunction methods, photochemistry, transient electronic spectroscopy, non-adiabatic mixed quantum-classical dynamics simulations, DNA/RNA photophysics, molecular switches |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Avila Canellas Marc | University Of Bremen, Center Of Applied Space Technologie And Microgravity (Zarm) (Production Engineering) |
Germany | Engineering & Technology | The Center of Applied Space Technology and Microgravity (ZARM) is an institute at the University of Bremen. ZARM is an internationally recognized research center with multidisciplinary expertise in fluid mechanics, space technology and space science. The Multiphase Flow group at ZARM considers problems in fluid mechanics including heat and mass transfer, where free surfaces are present. |
turbulence, transition to turbulence, multiphase flows, reacting flows, magnetohydrodynamics, microgravity, drop tower |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Bresme Fernando | Imperial College London (Department Of Chemistry) |
United Kingdom | Chemistry | -Ttransport phenomena at nanoscale interfaces. -Development of computational tools to quantify energy transport across interfaces, and application to design high performance materials for energy management problems https://www.imperial.ac.uk/people/f.bresme |
non-equilibrium, molecular simulations, statistical physics, thermodynamics, soft matter, nanoscale heat trasnfer |
• Senior reasearchers • Junior reasearchers • PhD students |
| Badia Rosa M | Bsc (Computer Science) |
Spain | Information & Communication Technologies | My research focuses in task-based programming models for distributed computing systems. The research is integrated in the PyCOMPSs/COMPSs programming model and runtime, that helps to parallelize applications at task level in distributed computing systems, such as clusters or clouds. Our research is around programming model aspects, runtime, integration with persistent storage, and edge-to-cloud. | Parallel programming models, task-based programming models, distributed computing, parallel runtimes |
• Senior reasearchers • Junior reasearchers • PhD students |
| Baldi Marco | Università Degli Studi Di Bologna (Fisica E Astronomia) |
Italy | Cosmological simulations of structure formation, especially for cosmological models beyond the standard LCDM. These include: Dark Energy cosmologies, Modified Gravity, massive neutrinos and other non-cold dark matter particle candidates, Axion Dark Matter, primordial non-Gaussianity, primordial spectral features, small-scale dark matter interactions. | Numerical cosmology, N-body simulations, non-standard cosmological models, Dark Energy, Modified Gravity, Dark Matter, Ultra-Light Axions, non-Gaussianity, primordial features |
• Senior reasearchers • Junior reasearchers • PhD students |
|
| Baletto Francesca | King's College London (Physics) |
United Kingdom | Physics | Prediction of optical, magnetic and catalytic properties of metallic nanoparticles as a function of their size, shape and fluxionality employing ab-initio simulations (Octopus/Quantum Espresso) and classical Molecular Dynamics (LoDiS software, including machine learning force field). | Metallic nanoparticles, nanocatalysis, molecular dynamics |
• Senior reasearchers • Junior reasearchers • PhD students |
| Barone Giampaolo | Università Degli Studi Di Palermo (Scienze E Tecnologie Biologiche, Chimiche E Farmaceutiche) |
Italy | Chemistry | We are interested in the structural and dynamical properties of biomolecules, in particular nucleic acids, and in their possible binding with small natural or synthetic molecules, in particular metal compounds. We are open to different quantum chemical and to classical/quantum molecular dynamics packages | nucleic acid, protein, metal compounds |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Bartok-Partay Livia | University Of Warwick (Department Of Chemistry) |
United Kingdom | Chemistry | My main interest is in sampling the potential energy landscape of different materials and use this information to learn the structural and thermodynamic properties of the system. I am heavily involved in developing the nested sampling algorithm to be used for calculating phase diagrams. | potential energy landscapes, phase diagrams, interatomic potential models, |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Beccuti Marco | University Of Turin (Computer Science) |
Italy | Life Sciences & Biotech | My research is currently mainly focused on computational modeling and simulation of complex systems. In particular I’m interested in: 1)Stochastic and hybrid modeling languages; 2)Exact and approximated techniques to analysis the behavior of complex systems; 3)Applications to computational Systems Biology 4)Design of bioinformatics algorithms and workflows for the analysis of NGS data |
bioinformatics, system biology |
• Senior reasearchers |
| Behler Jörg | Georg-August-Universität Göttingen (Theoretische Chemie) |
Germany | Chemistry | The main research topic is the development and application of machine learning potentials using neural networks and density-functional theory calculations. The obtained atomistic potentials are applied to study problems in materials science, condensed matter physics and chemistry. | Machine Learning Potentials, Molecular Dynamics, Materials Science |
• Senior reasearchers • Junior reasearchers • PhD students |
| Bickelhaupt F. Matthias | Vrije Universiteit Amsterdam (Department Of Chemistry & Pharmaceutical Sciences) |
Netherlands | Chemistry | We develop powerful chemical theories and methods that enable prediction and rational design of target molecules, nano-structures and materials as well as new, more efficient chemical processes toward these compounds, based on quantum mechanics and computer simulations. | Chemical bonding theory, Reactivity theory, Quantum chemistry, Theoretical chemistry, Computational chemistry, Catalysis, DNA replication |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Biferale Luca | Università Di Roma "tor Vergata" (Fisica) |
Italy | Physics | Complex fluids. Turbulence. Anisotropic Flows. Turbulent Transport. Microfluidics and Biofluidic. Lattice Boltzmann equations, Multiphase flows. Multicomponent flows. Transport in Porous Media. Emulsions. Colloids. Fractals and Multifractals. Deterministic chaos. Dynamical Systems. Stochastic Processes. Monte Carlo methods. Machine-Learning. | turbulence, microfluidics, machine learning, complex flows, data assimilation |
• Senior reasearchers • Junior reasearchers • PhD students |
| Blancafort Lluís | Universitat De Girona, Girona, Spain (Departament De Química, Institut De Química Computacional) |
Spain | Simulation of chemical excited states with quantum chemistry and dynamics methods. | Computational photochemistry, conical intersections |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
|
| Bolhuis Peter | University Of Amsterdam (Faculty Of Science - Van 't Hoff Institute For Molecular Sciences) |
Netherlands | Physics | We are interested in developing and applying multiscale simulation techniques for understanding rare events in complex molecular and soft matter systems. Software programs we use include Gromacs, OpenMM, PLUMED, OpenPathSampling, as well as home written code. | molecular simulation, transition path sampling, machine learning |
• Senior reasearchers • Junior reasearchers • PhD students |
| Bonvin Alexandre | Utrecht University (Faculty Of Science - Chemistry) |
Netherlands | Life Sciences & Biotech | Our researchfocuses on the development of reliable bioinformatics and computational approaches to predict, model and dissect biomolecular interactions at atomic level. This is implemented and further developed in the widely used HADDOCK software for the modelling of biomolecular complexes (http://bonvinlab.org/software). | Biomolecular complexes, 3D structure, docking, modelling, bioinformatics |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Borgani Stefano | University Of Trieste (Physics) |
Italy | Physics | Cosmological N-body and hydrodynamic simulations to study the formation and evolution of galaxies, galaxy clusters, intergalactic medium and large-scale structure of the Universe. Development and testing of Lagrangian hydrodynamical methods. Simulations based on the Tree-PM/SPH Gadget-3 code. |
Cosmology, numerical simulations, galaxies, clusters of galaxies, inter-galactic and intra-cluster media. |
• Senior reasearchers • Junior reasearchers • PhD students |
| Bracciali Andrea | University Of Stirling (Computing Science And Mathematics) |
United Kingdom | Information & Communication Technologies | Blockchain technologies and smart contracts: modelling, security verification, programming, data analytics, applications. | Blokchain technologies, models, security, verification, smart contracts, decentralisation, decentralised applications |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Breuer Michael | Helmut Schmidt Universität Hamburg (Professur Für Strömungsmechanik) |
Germany | Engineering & Technology | CFD, FSI, LES, turbulence, multiphase flows Finite-volume, MPI, HPC |
CFD, FSI, LES, multiphase flows |
• Senior reasearchers • Junior reasearchers |
| Brinck Tore | Kth Royal Institute Of Technology (Department Of Chemistry, Applied Physical Chemistry) |
Sweden | Chemistry | Computational Chemistry and Material Science with particular emphasis on chemical reactivity, biochemical activity, catalysis and intermolecular interactions. Quantum chemical and periodic DFT codes, such as Gaussian, Turbomole, Orca and VASP. Developing software for computing molecular surface properties from Kohn Sham wavefunctions and correlations with chemical and catalytic activity. | density functional theory, catalysis, intermolecular interactions, toxicity, molecular surface property, electronic structure |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Bruix Albert | Institut De Química Teòrica I Computacional (Departament De Ciència De Materials I Química Física) |
Spain | Chemistry | Computational modelling of catalytic materials and processes by means of methods based on first principles calculations. Codes for DFT calculations: GPAW, VASP, Quantum Espresso, CASTEP. Code microkinetic modeling via kinetic monte carlo simulations: kmos. Codes for global optimisation: ASE-based Genetic Algorithm and in-house Monte Carlo implementations. | Multiscale Modeling, DFT, kinetic Monte Carlo, Global Optimisation, Catalysis, Energy Conversion, 2D materials, Nanostructured materials |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Buehl Michael | University Of St. Andrews (Chemistry) |
United Kingdom | Chemistry | Application of the tools of computational quantum chemistry to the chemistry of d- and f-block elements including molecular structures, reactivities (homogeneous and enzymatic catalysis), spectroscopic properties (NMR and EPR), including quantum-mechanical/molecular-mechanical calculations. Software includes Gaussian, Turbomole, Orca, CPMD, CP2k, ChemShell. | computational chemistry, homogeneous catalysis, enzymatic catalysis reaction mechanisms, spectroscopic properties, NMR, QM/MM |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Buzzicotti Michele | University Of Rome Tor Vergata And Infn (Department Of Physics) |
Italy | Physics | My research activity is in the study of turbulent flows by numerical simulations, from both Eulerian and Lagrangian points of view. I am interested in the development of models, such as Large-Eddy-Simulation closures for the small-scale dynamics of high Reynolds or magnetohydrodynamic flows. I am also interested in the application of Artificial Intelligence tools to fluid dynamics problems. | Turbulence, Complex Flows, Artificial Intelligence, Data Assimilation |
• Senior reasearchers • Junior reasearchers • PhD students |
| Carretero Jesus | Universidad Carlos Iii De Madrid (Computer Science And Engineering) |
Spain | Information & Communication Technologies | - High-performance computing systems, I/O systems and data intensive computing applications. - Internet of things, edge, fog computing and big data optimizations. In-situ and in-transit data processing. - Convergence of Big data and HPC systems, to mix Spark and MPI applications. On-line simulation steering.- Monitoring large scale systems and application of learning for scheduling decisions. | parallel computing, high-performance I/O, data intensive computing, Edge computing, Health Information Engineering |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Cabaleiro José Carlos | University Of Santiago De Compostela. (Citius, Researche Centre In Intelligent Technologies) |
Spain | Information & Communication Technologies | The research topics include: * Parallel algorithm design and implementation. * Heterogeneous parallel computing: multicores, GPUs, FPGAs. * Monitoring HPC applications using hardware counters. * Threads and page migration strategies. * Optimization of parallel applications. * Applications and middleware for the cloud. * Big Data for scientific applications. |
Parallel applications, OpenMP, MPI, GPUs, FPGAs, Big Data, Hardware Counters |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Califano Francesco | Università Di Pisa (Fisica) |
Italy | Physics | Plasma Physics, Space Plasmas, Theory and simulations Plasma turbulence, Magnetic reconnection, Plasma instabilities and waves using fluid and kinetic numerical codes. 1. Fluid-like partial differential equations (the so-called MagnetoHydrodynamics equations with some modifications) 2. Vlasov equation in phase space coupled to Maxwell equations or reduced models |
Plasma, Space plasmas, computational plasma physics, MHD, Vlasov, turbulence, reconnection, waves, instabilities |
• Junior reasearchers • Master students • PhD students |
| Calle-Vallejo Federico | Universitat De Barcelona (Iqtcub) |
Spain | Chemistry | Electrocatalysis modelling with DFT using the VASP code | Electrocatalysis, DFT, materials design, ab initio thermodynamics |
• PhD students |
| Calzado Carmen J. | Universidad De Sevilla (Departamento De Química Física) |
Spain | Chemistry | Main interests are the electronic structure of transtion-metal based compounds and hybrid organic-inorganic systems, with strong focus on their magnetic, optical and transport properties. We use wave-function based approaches (MOLCAS, ORCA) combined with periodic calculations (VASP, SIESTA). | magnetism, conductivity, spin crossover, spin transition, ab initio calculations, DFT calculations |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Camp Philip | University Of Edinburgh (School Of Chemistry) |
United Kingdom | Chemistry | Molecular dynamics and Monte Carlo simulations of complex fluids: self-assembly, surface adsorption, rheology, and friction in aqueous and non-aqueous surfactant solutions; colloidal ferrofluids; laser-induced nucleation; biomolecular self-assembly and biomineralisation; analysis of neutron and X-ray reflectivity and scattering experiments. Software: LAMMPS; in-house Monte Carlo codes. | molecular dynamics, Monte Carlo, statistical mechanics, liquids, colloids, interfaces |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Candelaresi Simon | University Of Glasgow (School Of Mathematics And Statistics) |
United Kingdom | Physics | Our group studies different aspects of astrophysical and laboratory plasmas, particularly in connection with the magnetic field line topology. We study the solar magnetic field, astrophysical dynamos in stars, the Sun and planets and the magnetic field topology in fusion plasmas. We make use of magnetohydrodynamics codes, like the PencilCode and the ideal code GLEMuR that runs on GPUs. | magnetohydrodynamics, plasmas, Sun, fusion devices |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Carnevale Mauro | University Of Bath (Mechanical Engineering) |
United Kingdom | Engineering & Technology | The CFD group at University of Bath is open to host Master students, PhD students aiming to develop and employ in house CFD solver. The researcher will exploit the solver capabilities on HPC environment focusing on the following topics: - Cavity Flow - LES - Multiphase/multispecies model development - Unsteady flow |
Cavities, Unsteady Flows, LES, Fouling, Multi-phase |
• Junior reasearchers • Master students • PhD students |
| Caro Miguel | Aalto University (Department Of Electrical Engineering And Automation) |
Finland | Physics | I do research in computational condensed matter: DFT, molecular dynamics, machine learning, etc. | DFT, machine learning, materials, molecular dynamics |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Carravetta Vincenzo | Consiglio Nazionale Delle Ricerche (Istituto Dei Processi Chimico-Fisici) |
Italy | Chemistry | Theoretical modelling and interpretation of spectroscopies based on synchrotron radiation with application to small and medium size molecules in gas phase, oligomers, small organic molecules adsorbed on surfaces, amino acids. Theoretical modelling of structure, nucleation and growth processes of nanoparticles obtained by bottom-up synthesis. | Quantum Chemistry , Molecular Modeling, Computational Spectroscopy |
• Junior reasearchers • PhD students |
| Casanova David | Donostia International Physiscs Center (Dipc) (Donostia International Physiscs Center (Dipc)) |
Spain | Chemistry | Development and application of electronic structure methods for ground and excited states of molecular systems. Study of photophysical processes. | Quantum chemistry, excited states, electronic structre, photophysics, photochemistry |
• Senior reasearchers |
| Casciola Carlo Massimo | Sapienza Università Di Roma (Ingegneria Meccanica E Aerospaziale) |
Italy | Physics | Cavitation, bubble nucleation and dynamics trough atomistic and mesoscale models. Rare event techniques for nucleation over complex surfaces. Mesoscale models based on phase field and fluctuating hydrodynamics. Biological applications of cavitation to biological systems and cell membranes. Biological membrane modeling. Particle transport, droplet condensations and evaporation in turbulent flows. | Cavitation, Bubble Nucleation, Phase Field Model, Fluctuating Hydrodynamics, Rare Event Techniques, Biological Membranes, Particle Transport in Turbulence |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Cavallaro Gabriele | Forschungszentrum Jülich (Jülich Supercomputing Centre) |
Germany | Engineering & Technology | The Simulation and Data Lab (SDL) ''AI and Machine Learning for Remote Sensing (RS)'' conducts interdisciplinary research between applications from RS and high-performance computing technologies and parallel programming. This includes distributed computing (i.e., supercomputing, cloud computing), specialized hardware computing and quantum computing. | Remote Sensing, Supercomputing, Machine Learning, Quantum Computing, Cloud Computing |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Cella Giancarlo | Infn Pisa (Physics) |
Italy | Physics | I work on algorithms for detection of stochastic background of gravitational waves, and related parameter estimation. Current activity is about innovative approaches for map reconstruction and optimal analysis on non Gaussian backgrounds. | Gravitational waves, Stochastic background, Data analysis, MCMC, Bayesian statistic |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Charmandaris Vassilis | University Of Crete (Department Of Physics) |
Greece | Physics | The faculty at the Department of Physics at the University of Crete are active in several research areas of theoretical and computational physics as well as in sophisticated data analysis using space and ground based sensors. | physics, astrophysics, materials |
• Senior reasearchers • Junior reasearchers • PhD students |
| Cheptsov Alexey | Hlrs (Spmt) |
Germany | Information & Communication Technologies | Microservices, Big Data, Semantic Web, Performance Tuning | Microservices, Big Data |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Christie Jamieson | Loughborough University (Materials) |
United Kingdom | Material Sciences | Classical (LAMMPS, DLPOLY) and first-principles (CP2K, Quantum-ESPRESSO) simulations of materials at the atomic scale, often amorphous materials, often for biomedical applications. I try to understand connections between material composition, structure and properties. I am also interested in the development of more accurate interatomic potentials for classical molecular dynamics. | molecular dynamics, amorphous materials, potentials, biomaterials |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Cocchi Caterina | Carl Von Ossietzky Universität Oldenburg (Institut Für Physik) |
Germany | Physics | Electronic structure and light-matter interaction in organic, inorganic, and hybrid materials also with low dimensionality. Quantitative description of neutral excitations from many-body perturbation theory (GW-BSE) and ultrafast dynamics of light-matter interaction in the fs time scale from real-time TDDFT. Codes: exciting, OCTOPUS, MOLGW, FHI-aims, QuantumESPRESSO, CP2K |
light-matter interation, hybrid interfaces, organic materials, ultrafast dynamics |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Cole Murray | University Of Edinburgh (Informatics) |
United Kingdom | My research interests are in parallel programming models, emphasising approaches which exploit skeletons to package and optimize well known patterns of computation and interaction as parallel programming abstractions. | patterns, skeletons |
• Senior reasearchers • Junior reasearchers • PhD students |
|
| Colombo Luciano | University Of Cagliari (Department Of Physics) |
Italy | Physics | Theoretical research on nano-materials for energy production and information technologies. Current research interests: - Thermal transport in nano-structured semiconductors and 2D atomic sheets - Physics of systems of discontinuous matter (porous and granular nano-materials) - Hybrid organic/inorganic interfaces for efficient solar energy harvesting. - Large-scale atomistic simulations. |
Molecular dynamics, nano-materials, transport properties, microstructure evolution |
• Senior reasearchers • Junior reasearchers |
| Comas Vives Aleix | Universitat Autònoma De Barcelona (Chemistry) |
Spain | Chemistry | Our research activities focus on using theoretical methods to develop heterogeneous catalysts based on tailored rational design. In particular, we use static and dynamic first principles calculations as well as machine learning and multiscale modelling approaches to learn how heterogeneous catalysts work from the atomic level until the macroscale. Programs: VASP, Quantum Espresso and CP2K. | Theoretical and Computational Chemistry, Heterogeneous Catalysis |
• Senior reasearchers |
| Cosenza Biagio | University Of Salerno (Dept. Of Computer Science) |
Italy | Information & Communication Technologies | My research spans several aspects of high performance computing, including programming models, runtime systems, compilers, automatic parallelization, automatic tuning, machine learning, approximate computing, GPU and heterogeneous computing, agent-based simulations, inter- and multi-disciplinary applications. More information can be found at http://cosenza.eu |
hpc, compilers, programming models, GPUs, approximate computing, autotuning |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Cotter Colin | Imperial College (Mathematics) |
United Kingdom | Mathematics | I design, analyse and implement numerical methods for simulating the atmosphere and ocean, particularly finite element methods that I develop using the Firedrake library. I am also interested in Lagrangian particle tracing, stochastic parameterisation and data assimilation algorithms. | finite element discretisation, numerical weather prediction, ocean modelling, geophysical fluid dynamics, Hamiltonian/variational discretisation. |
• Junior reasearchers • Master students • PhD students |
| Cottone Grazia | Università Degli Studi Di Palermo (Fisica E Chimica) |
Italy | Life Sciences & Biotech | Heme proteins; nicotinic receptors;botulinum proteins; protein-solvent and protein-ligand interaction; bioprotective saccharide matrices, trehalose. Equilibrium and not equilibrium Molecular Dynamics simulations at full atomistic level, with standard and advanced sampling methods for rare events, free energy calculations, bio-informatics tools for structure prediction and docking. Software:NAMD | Molecular Dynamics; standard and advanced sampling methods for rare events; protein biophysics |
• Senior reasearchers • Junior reasearchers • PhD students |
| Crespo Alejandro | Universidade De Vigo (Department Of Applied Physics) |
Spain | Engineering & Technology | Computational Fluid Dynamics, Meshfree Methods, Smoothed Particle Hydrodynamics GPU computing |
CFD, SPH, GPU |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Curchod Basile | Durham University (Chemistry) |
United Kingdom | Chemistry | Our group develops methods for nonadiabatic quantum dynamics and apply them to the photochemistry of molecules in gas and solution phase. More specifically, we have experience with different techniques for excited-state dynamics – surface hopping, multiple spawning, or Ehrenfest dynamics – and electronic-structure methods – LR-TDDFT, SA-CASSCF, (X)MS-CASPT2 – using the software TeraChem. | Nonadiabatic molecular dynamics, computational photochemistry, conical intersections |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| D'abramo Marco | Sapienza University Of Rome (Dept. Of Chemistry) |
Italy | Chemistry | My research activity focuses on the use of theoretical and computational tools to model chemical and biological processes. Research lines - Molecular dynamics simulations to understand and describe the motion of biomolecules and how they affect their function - QM/MM approaches to model the electronic structure of molecules in complex environments Software: Gromacs, Gaussian, Dalton, Matlab |
molecular dynamics, proteins, statistical mechanics, biophysics, quantum mechanics, spectroscopy |
• Senior reasearchers |
| D'elia Massimo | Università Di Pisa (Fisica) |
Italy | My research focuses on Monte-Carlo simulations of quantum field theories discretized on a space-time lattice, in particular Lattice Quantum Chromodynamics and discretized theories of gravity (Causal Dynamical Triangulations). | Lattice QCD, QCD phase diagram, Dynamical Triangulations |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
|
| Damasso Mario | Inaf (Astrophysical Observatory Of Torino) |
Italy | Physics | I am an extrasolar planet hunter. My interests are the detection and characterization of extrasolar planets with the photometric transit and radial velocity techniques. My expertise is in filtering out the stellar activity, to improve the detection and characterization. I collaborate with teams using HARPS, HARPS-N and ESPRESSO spectrographs. I usually work with software written in python and IDL. | extrasolar planets detection and characterization, stellar activity, extrasolar planet demography |
• Senior reasearchers • Junior reasearchers |
| Dawson James | Newcastle University (School Of Natural And Environmental Sciences) |
United Kingdom | Material Sciences | In my group, we utilise molecular dynamics and density functional theory simulations to study ion transport and interfaces in energy materials. We use mainly use LAMMPS and VASP, but have expertise in many other packages. | batteries, photovoltaics, interfaces, ion transport, defect, grain boundaries, molecular dynamics, density functional theory |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| De Fazio Dario | Consiglio Nazionale Delle Ricerche (Istituto Di Struttura Della Materia) |
Italy | Physics | Three bodies quantum reactive scattering (wave packet, hyperpsherical methods) | Quantum reactive Scattering, Reaction mechanism, cold and ultra-cold dynamics, kinetics, Potential Energy Surfaces |
• Senior reasearchers |
| De Siena Luca | Geosciences (Geophysics) |
Germany | Earth Sciences & Environment | Volcano geophysicist specialist of imaging, currently working on linking geodynamic with its geophysical responses. | Seismology, Tomography, Computational Science, Volcano |
• Senior reasearchers |
| Dedoussi Irene | Delft University Of Technology (Aerospace Engineering) |
Netherlands | Engineering & Technology | Our work aims to advance our understanding of the air pollution and other environmental impacts of combustion emissions from different transportation and energy sectors. We apply and further develop atmospheric models (e.g. GEOS-Chem) and combustion/emissions models, as well as apply data-driven, statistical approaches on remotely sensed observations (e.g. satellite data). | atmospheric modeling, adjoint methods, combustion, remote sensing |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Degiacomi Matteo | Durham University (Physics) |
United Kingdom | Physics | Our group focusses on the development and application of methods to study protein conformational spaces and their flexible assembly into complexes. To this end we leverage molecular dynamics simulations (Gromacs, Amber, NAMD) and our own software (Python), including deep neural networks and an optimization engine. | molecular dynamics, integrative modelling, protein docking, deep learning |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Del Sordo Fabio | Institute Of Space Sciences (Ice) |
Spain | Physics | I do magnetohydrodynamical simulations aimed at studying stellar dynamos, stellar magnetic cycles and stellar activity. I use EULAG-MHD code as well as Pencil Code. I also search exoplanets in transit and radial velocity datasets: this is done by using state-of-the-art statistical approaches to analyse time series, namely Gaussian Processes and Multifractal analysis. |
Dynamos, Magnetic fields, Exoplanets, Stellar Activity |
• Senior reasearchers • Junior reasearchers |
| Di Renzo Alberto | Università Della Calabria (Ingegneria Chimica) |
Italy | Engineering & Technology | Interest in fluid-solid hydrodynamics and transport processes, mostly in chemical engineering systems (reactors, separators). Modeling of the solid particles using Discrete Element Method simulations. Coupling with fluid flow in DEM-CFD models. Work in the developments of physical models (drag, cohesion/adhesion) and HPC applications. We currently use the MFIX-DEM code (developed by NETL, USA). | Modelling particle-fluid flows; multiphase reactors; Discrete Element Method; DEM-CFD |
• Senior reasearchers • Junior reasearchers • PhD students |
| Dimakopoulos Vassilios | University Of Ioannina, Greece (Dept. Of Computer Science & Engineering) |
Greece | Engineering & Technology | The Parallel Processing Group is quite active in HPC and systems software. We develop OMPi, a research-oriented OpenMP compiler; we target embedded systems and devices such as GPUs and accelerators; we look into ways of making parallel programs more performant. We are also actively involved in hybrid parallel programming, combining shared-memory and message-passing models over compute clusters. | compilers, parallel programming, systems software, OpenMP, MPI, GPUs |
• Senior reasearchers • Junior reasearchers • PhD students |
| Dimitriou Vasilis | Hellenic Mediterranean University (Institute Of Plasma Physics & Lasers - Ippl) |
Greece | Physics | Applied mathematics, physics and mechanics. FEM and mesh generation methods for mechanical & optoacoustic applications and phenomena. Multiphysics, meshless, boundary and particle simulation methods, for MHD, CFD, Plasma Physics, Laser Matter Interactions, Laser Assisted Machining and Optoacoustic engineering technologies. PDE’s modeling and simulation software development. | FEM, ALE, CFD, MHD, MD, SPH, PIC |
• Senior reasearchers • Junior reasearchers |
| Dini Daniele | Imperial College London (Faculty Of Engineering, Department Of Mechanical Engineering) |
United Kingdom | Engineering & Technology | I work in a number of areas linked to surface science, fludi/solid interactions, material science and applied mechanics. Quantuum mechanics (VASP, Quantuum Espresso), MD (LAMMPS, Gromacs), CFD (OpenFoam, Fluent), FEM (Abaqus), in-house codes, etc... |
Molecular dynamics simulations, ab-initio Molecular dynamics, DFT, multi-scale modelling, tribology, interface science, surfaces and interfaces, applied physics, dislocation dynamics, etc... |
• Senior reasearchers • Junior reasearchers • PhD students |
| Discepolo Valentina | University Of Naples Federico Ii (Department Of Translational Medical Science) |
Italy | Life Sciences & Biotech | We use Systems Biology to identify molecular/immunological footprints of heterogeneity across patients with celiac disease and their genetic causes. We analyze NGS omics data, using R libraries (Bioconductor, CRAN) and ad-hoc pipelines (implemented in R, C, python, Cytoscape), in multidisciplinary collaborations involving immunologists, genomicists, bioinformaticians, mathematical modellers. | Celiac disease, genomics, metagenomics, Systems Biology, Bioinformatics, Gene regulation, Bulk/single-cell transcriptomics, multi-omics integration, translational & personalized medicine, autoimmunity |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Domene Carmen | University Of Bath (Chemistry) |
United Kingdom | Chemistry | Computational biophysics of membranes and membrane proteins and Enzymatic catalysis. Multiscale modeling using a variety of software (NAMD/gromacs/CP2K/gaussian and many othes). |
Enhanced sampling techniques; rare event simulations; free energy methods; Markov models; classical MD; QMMM; DFT-MD; membrane protein biophysics; catalysis; enzymes |
• Senior reasearchers • Junior reasearchers • PhD students |
| Drossos Konstantinos | Tampere University (Computing Sciences Unit, Faculty Of Information Technology And Communication Sciences) |
Finland | Information & Communication Technologies | Audio signal processing using deep learning and mostly focused on representation learning, general audio processing, and inter-modal translation (e.g. automated audio captioning). | audio signal processing, automated audio captioning, representation learning, general audio, deep learning |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Duplouy Anne | University Of Helsinki (Organismal And Evolutionary Biology Research Program) |
Finland | Life Sciences & Biotech | Ecology & Evolutionary Biology of host-symbiont interactions: How microbiomes structure, function and change in time &space? Combining sampling & genotyping of microbiome diversity, to ecological data along environmental gradients, to draw on classic ecological and evolutionary theory, and investigate the drivers of the causes & consequences of host-microbiome interactions in insect networks | Symbiosis, microbiomes, metagenomes, changes |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Díaz-Martín Juan-Carlos | University Of Extremadura (Department Of Computers And Comunications Technology) |
Spain | Engineering & Technology | - Different aspects of Heterogeneous High Performance Computing: Deep Learning, Load Balancing and Simulation - Root Finding in High Degree Polynomials SimGrid, OpenMPI, FuPerMod, CUDA |
Simulation, HPC, Heterogeneous Computing, Load Balancing, Deep Learning, Polynomial root finding |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| E. Singh David | Carlos Iii University De Madrid, Uc3M (Computer Science) |
Spain | Information & Communication Technologies | The research topics include: * Parallel algorithm design and implementation. * Monitoring for HPC applications on clusters and clouds. * Optimization of parallel applications: data reordering for improving locality, malleability on MPI applications, energy-aware scheduling. * High performance I/O: I/O scheduling and development of locality-aware parallel I/O techniques. |
Parallel programming , parallel runtimes, MPI, high performance I/O, monitoring |
• Senior reasearchers • Junior reasearchers • PhD students |
| Ensing Bernd | University Of Amsterdam (Faculty Of Science - Van 't Hoff Institute For Molecular Sciences) |
Netherlands | Chemistry | The workhorse of our simulation work is CP2K combined with the Plumed package. Our research is focussed on the study of chemical reactivity in homogeneous, heterogeneous, and bio-catalysis using multiscale modeling and the development of algorithms and computer code for these studies. | Rare event simulations, metadynamics, DFT-MD, catalysis, liquids, polymers, CGMD, machine learning |
• Junior reasearchers • PhD students |
| Er Süleyman | Dutch Institute For Fundamental Energy Research (Autonomous Energy Materials Discovery) |
Netherlands | Chemistry | We develop and use autonomous virtual materials discovery frameworks – powered by multi-scale high-throughput simulations, artificial intelligence methods, and advanced data-infrastructures – to accelerate the discovery of new functional molecules, 2D and 3D materials for various high-tech energy conversion and storage applications. | Computational chemistry, DFT, High-throughput screening, Machine learning, Energy materials, Solar fuels, Batteries, Catalysis |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Erastova Valentina | University Of Edinburgh (School Of Chemistry) |
United Kingdom | Chemistry | We seek to describe atomic-level interactions at the surfaces of minerals and materials. This knowledge allows us to adapt natural materials for pollution remediation, as well as sugest core properties of ancient/extraterrestrial minerals for the life's origin and preservation of biosignatures. www.erastova.xyz |
molecular dynamics, minerals, clays, layered materials, biochar, solids, interfaces, pollution remediation, extraterrestrial, biosignature preservation, abiogenesis, origin of life, CATEP, GROMACS |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Errea Ion | University Of The Basque Country (Department Of Applied Physics 1 / Centro De Física De Materiales) |
Spain | Physics | Ab initio calculations in CDW materials, hydrides, themoelectric materials. We use DFT codes such as Quantum Espresso and our own developed software for anharmonic phonon calculations and superconductivity. | Ab initio, Superconductivity, Anharmonicity, CDW, Hydrides |
• Senior reasearchers • Junior reasearchers • PhD students |
| Espinosa Leal Leonardo | Arcada University Of Applied Sciences (Department Of Business Management And Analytics) |
Finland | Information & Communication Technologies | I have a very broad range of research interest comprehending, but not limited to, areas such as autonomous intelligent machines, mining of big datasets, clustering of time series, extreme learning machines, computer vision, deep reinforcement learning among many others. Usually use python, scikit-learn, pandas, numpy, Tensorflow/Keras, MXNet. | Machine learning, computer vision, Big data analytics |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Estarellas Carolina | University Of Barcelona (Nutrition, Food Science And Gastronomy) |
Spain | Chemistry | My research is focused on the study of protein targets from two different points of view, one related to the search of cryptic binding pockets and another one related to the comprehension of the molecular recognition between proteins and small molecules to assess the relationship between structure-dynamics-function, by means of molecular dynamic simulations and enhanced sampling techniques. | Protein dynamics, molecular recognition, drug design, binding free energies, molecular dynamics simulations, enhanced sampling techniques |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Evans Richard | University Of York (Physics) |
United Kingdom | Physics | My research focuses on the dynamics of magnetic materials using atomistic spin models, in particular complex materials such as ferrimagnets, antiferromagnets and rare-earth transition-metal intermetallics with applications in magnetic recording, magnetic hyperthermia, magnetic random access memory (MRAM), ultrafast magnetism, permanent magnets and 2D magnets. I am lead developer of VAMPIRE. | magnetism, spintronics, spin models, atomistic spin dynamics, micromagnetics |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Faraji Shirin | University Of Groningen (Zernike Institute For Advanced Materials) |
Netherlands | Chemistry | Prof Faraji's research focus is on the development of mixed classical/quantum dynamical methods to study light-induced processes in biomolecules and novel materials. She is an expert in excited-state non-adiabatic dynamics, electronic structure theory, and hybrid quantum mechanics/molecular mechanics. She is a developer of Q-Chem software, and expert in Quantic, MCTDH, Gromacs software. | Excite-state, non-adiabatic dynamics, MCTDH, QM/MM |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Ferrara Andrea | Scuola Normale Superiore Di Pisa (Physics) |
Italy | Physics | We use several cosmological codes such as RAMSES, GIZMO, GADGET and supporting software/platforms as python, cython, github, slack, jupiter, pymses, and data analysis software as CASA, IDL. | galaxy formation - cosmology |
• Senior reasearchers • Junior reasearchers • PhD students |
| Ferrer Esteban | Etsiae-Upm (School Of Aeronautics In Madrid) (Applied Mathematics) |
Spain | Engineering & Technology | I am Associate Professor at the School of Aeronautics (ETSIAE-UPM) in Madrid and specialise in Computational Fluid Dynamics. My main research interests include: Fluid dynamics and numerical methods, Discontinuous Galerkin high order methods, aerodynamics, aeroacoustics, turbulence modelling, flow stability, aeronautics and renewable energies such as wind and tidal turbines. | CFD, high order discontinuous Galerkin, Dynamic Mode Decomposition, Aeronautics, Wind turbine, Tidal turbines |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Filgueira Vicente Rosa | University Of Edinburgh (Epcc) |
United Kingdom | Information & Communication Technologies | I am involved in a variety of research projects where I am developing new technologies from Data Science and HPC to extract data-driven insights from different domain areas (e.g. applying text mining techniques; extending a streaming programming-model for climate and seismology applications or scaling the performance of a genome analysis toolkit ). I use Python(3), Spark, Docker among others. | data-intensive; high-performance computing; cloud systems; data-streaming frameworks; scientific workflows |
• Senior reasearchers • Junior reasearchers • PhD students |
| Filippi Claudia | University Of Twente (Faculty Of Science And Technology) |
Netherlands | Physics | I am working in electronic structure theory, in particular quantum Monte Carlo calculations with application to the accurate computation of excited-state properties of molecular systems. | Quantum chemical calculations, quantum Monte Carlo methods |
• Senior reasearchers • Junior reasearchers • PhD students |
| Fisher Robert | University Of Edinburgh (Informatics) |
United Kingdom | I am an expert in computer vision and image processing, with specialisation in 3D image data analysis. The intersection with HPC is mainly over deep learning, large datasets, and optimisation. | computer vision, image processing |
• Senior reasearchers • Junior reasearchers • PhD students |
|
| Fortunelli Alessandro | Consiglio Nazionale Delle Ricerche (Chimica Dei Composti Organometallici) |
Italy | Chemistry | predictive theoretical materials science: metal nanoclusters and nanoalloys - supported, ligand-protected, and in other environments; emergent phenomena in oxide nanostructures; electrocatalysis; transport in 2D materials; CVD/CVI (SiC) and ALD growth. structural, catalytic, optical, magnetic, mechanical properties, with applications in the field of energy and environment | oxygen reduction/evolution reaction, ammonia synthesis, CO2 reduction reaction, CO and ethylene oxidation, global optimization, machine learning, potential energy surfaces, high-throughput screening |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Franci Luca | Queen Mary University Of London (School Of Physics And Astronomy) |
United Kingdom | Physics | I study plasma turbulence, instabilities, and magnetic reconnection in space plasmas with hybrid and fully kinetic simulations, modelling the energy cascade and the plasma dynamics from large fluid scales down to ion and electron scales, in agreement with in-situ spacecraft observations in the solar wind. I have years-long experience with massively parallel simulations on HPC systems. | plasma turbulence, kinetic instabilities, magnetic reconnection, kinetic simulations |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Francisco Fernandez Rivera | Citius (Electronics And Computing) |
Spain | Earth Sciences & Environment | - Efficient processing of 3D point clouds from aerial and terrestrial LIDAR sensors and photogrammetry. - Applications: Forest fires, Classification and characterization of vegetation, Classification and characterization of objects, etc. - Use of A.I. techniques. - Use of HPC to improve the efficiency. |
LiDAR, photogrammetry, A.I., 3D point clouds |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Franke Bjoern | University Of Edinburgh (School Of Informatics) |
United Kingdom | Information & Communication Technologies | I am generally interested in compiler technology. My interests span compiler optimisations, parallelisation, just-in-time compilation and dynamic binary translation. | Compilers, Auto-Parallelisation, dynamic binary translation, JIT compilation |
• Senior reasearchers • Junior reasearchers • PhD students |
| Franzese Giancarlo | Universitat De Barcelona (Departament De Física De Materia Condensada) |
Spain | Physics | Fundamental research on hydrated systems of possible interest for nanobiomedicine: nanoparticles interacting with proteins and membranes; protein folding and design; nanoconfined hydrated systems; water at biological and inorganic interfaces. Used software: GROMACS, NAMD, in-house software (e.g., BUBBLES at https://github.com/bubbles-suite/BUBBLES). |
Hydrated Systems, Nanobio Interactions, Multiscale Simulations, Molecular Dynamics, Monte Carlo dynamics. |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Fratesi Guido | University Of Milan (Department Of Physics "aldo Pontremoli") |
Italy | Physics | Ab initio simulations (mostly QuantumESPRESSO) of the electronic properties of surfaces, 2D materials, adsorbed molecules, spectroscopy (especially core-level). | DFT, molecules, interfaces, adsorption, XPS, NEXAFS, QuantumESPRESSO |
• Senior reasearchers • Junior reasearchers • PhD students |
| Frenk Carlos | Institute For Computational Cosmology, Durham University (Physics) |
United Kingdom | Physics | I am involved in the execution and analysis of cosmological simulations. The goal is to simulate the formation of galaxies and other cosmic structures and to constrain the nature of the dark matter and the identity of the cosmic dark energy. | Computational Cosmology, N-body simulations, hydrodyanmical cosmological simulations, dark matter, galaxy formation, large-scale structure |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Fruciano Carmelo | National Research Council (Cnr) (Irbim - Messina) |
Italy | Life Sciences & Biotech | We mainly work on phenotypic evolution (both micro- and macro-evolution). Further details on research interests can be found at Fruciano.org. Areas of methodological/analytical expertise include geometric morphometrics, as well as the joint analysis of geometric morphometric and genetic/genomic/transcriptomic data. | evolutionary biology, evolution, biology, geometric morphometrics, morphometrics, genomics, transcriptomics |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Frutos Gaite Luis Manuel | University Of Alcalá (Department Of Analytical Chemistry, Chemical Physics And Chemical Engineering) |
Spain | Chemistry | I am interested in developing theoretical models to describe physical and chemical processes, especially in photochemistry, photophysics and mechano-photochemistry. I develop software for nonadiabatic MD (OpenMOLCAS) and tools relates with mechanochemistry and machine learning implementations. I am user of OpenMOLCAS, Gaussian,... and math software: MatLab, Maple. I code mostly in FORTRAN. | mechano-photochemistry, nonadiabatic molecular dynamics, theoretical photochemistry, theoretical photophysics, machine learning |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Furthmueller Juergen | Friedrich-Schiller-Universität Jena (Physics) |
Germany | Physics | Main interests are bulk and surface/interface properties of semiconductors/insulators, a bit also "graphene and friends" and clusters/molecules, with some focus on band structures and optical properties (including many-body effects). SiC, III-nitrides, oxides, and fluorides, but also C, Si, Ge, III-Vs, and some II-VIs have been investigated in the past. All work is carried out with the VASP code. | First-principles band structures and dielectric functions, materials science, VASP, semiconductors and insulators, nitrides, oxides, fluorides, III-V, C, Si, Ge, 2D-materials |
• Senior reasearchers • Junior reasearchers • PhD students |
| Garavelli Marco | Bologna University (Department Of Industrial Chemistry Toso Montanari) |
Italy | Chemistry | Development and application of ab initio techniques for nonlinear electronic spectroscopy in the Vis, UV and Xray and for non-adiabatic simulations underlying photoinduced events in natural and artificial organic chromophores in complex environments. Code development: COBRAMM (for QM/MM molecular modeling), SPECTRON (for spectroscopy simulations), MOLCAS (for QM calculations). | multiconfigurational wavefunction methods, photochemistry, transient electronic spectroscopy, non-adiabatic mixed quantum-classical dynamics, photophysics, molecular switches |
• Senior reasearchers |
| Gamallo Belmonte Pablo | Institut De Química Teòrica I Computacional (Universitat De Barcelona) (Química Física) |
Spain | Chemistry | Computational Simulations at different scales (ab initio, molecular dynamics, grand canonic monte carlo, kinetic monte carlo, finite elements). From the study of triatomic reactions (potential energy surfaces and quasiclassical and quantum dynamics), adsorption of gas by adsorbent materials, mechanisms in heterogeneous catalysis for CO2 conversion, ... | DFT, heterogeneous catalysis, kinetic Monte Carlo, Grand Canonic Monte Carlo, adsorption isotherms, CO2 capture, CO2 transformation |
• Senior reasearchers • Junior reasearchers |
| Garcia Jose M. | University Of Murcia (Computer Engineering) |
Spain | Information & Communication Technologies | The research interest has been always centered around the topic of Supercomputing, with greater emphasis in the following lines: a) Interconnection networks; b) Parallel computer architecture – CMPs; c) Code modernization, specifically in the acceleration of bio-inspired algorithms for application in the field of Bioinformatics; and d) High-Performance Computing for Deep Neural Networks. | NoCs, CMPs, Code modernization, Cache coherence, DNNs, Energy efficiency |
• Junior reasearchers • Master students • PhD students |
| Garcia Borràs Marc | University Of Girona (Udg) (Department Of Chemistry, Institut De Química Computacional I Catàlisi (Iqcc)) |
Spain | Chemistry | Mechanistically-driven enzyme design: Development and application of new computationally-guided enzyme design protocols. Computational characterization of newly discovered biosynthetic pathways catalyzed by enzymes. |
Biocatalysis, MD, DFT, QM/MM, enzyme design, reaction dynamics |
• Junior reasearchers • Master students • PhD students |
| Garcia Ojalvo Jordi | Universitat Pompeu Fabra, Barcelona (Department Of Experimental And Health Sciences) |
Spain | Physics | Our lab is interested in the dynamics of biological systems in general, ranging from gene regulatory networks to organisms. We run large-scale simulations of ordinary, partial and delay differential equations, stochastic simulations, and data analysis pipelines on our experimental data. | Systems biology, systems neuroscience, nonlinear systems, complex systems, stochastic processes, nonlinear dynamics |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| García-Serrano Javier | Universitat De Barcelona (Group Of Meteorology) |
Spain | Earth Sciences & Environment | He works exploring teleconnection dynamics for climate prediction. He is involved in QBOi: Towards improving the Quasi-Biennial Oscillation in global climate models. He is member of the Task Team for PAMIP: Polar Amplification Model Intercomparison Project. He employs the intermediate-complexity climate model SPEEDO and the state-of-the-art climate model EC-EARTH; and uses CDO, NCO, R and GrADS. | climate variability and predictability, atmospheric teleconnection dynamics, air-sea interaction, troposphere-stratosphere coupling |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Gebauer Ralph | Ictp (Condensed Matter Section) |
Italy | Physics | Atomistic materials science using density functional theory (DFT). We work mainly with the quantum-ESPRESSO and cp2k codes. Our applications are in the area of surfaces/interfaces and catalysis. A particular focus is materials for renewable energy. Furthermore, we use TD-DFT for optical properties and light-induced phenomena. |
DFT, TDDFT, water splitting, materials |
• Senior reasearchers • Junior reasearchers • PhD students |
| Genoni Marco Giovanni | University Of Milan (Department Of Physics "aldo Pontremoli") |
Italy | Physics | We study problems in quantum control with applications to quantum metrology, quantum information and quantum optomechanics. | quantum information, quantum metrology, quantum control, quantum optomechanics, time-continuous quantum measurements, quantum trajectories |
• Senior reasearchers • Junior reasearchers • PhD students |
| Gent Frederick | Aalto University (Computer Science) |
Finland | Physics | I research solar physics, astrophysics and astroinformatics, via numerical modelling and big data analysis. Simulations using the Pencil Code ( http://pencil-code.nordita.org/ ) include highly parallel 3D time-evolving PDE solutions of dynamo active astrophysical systems and data analysis software includes python and Paraview. Numerical analysis includes simulation and observational data. | magnetohydrodynamics (MHD), astronomy, astrophysics, solar physics, numerical modelling, astroinformatics, dynamo, supernova |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Georgieva Lilia | Heriot Watt University (Macs) |
United Kingdom | Information & Communication Technologies | Artificial Intelligence Modelling and verification Abstraction for security Parallel programming Dependable and distributed systems |
Artificial intelligence, Algorithms, Machine learning, Security |
• Senior reasearchers • Junior reasearchers • PhD students • Other |
| Gerosa Davide | University Of Birmingham (Institute Of Gravitational Wave Astronomy) |
United Kingdom | Physics | Lecturer (assistant professor) at the Institute for Gravitational Wave Astronomy at the University of Birmingham (UK). Relativistic astrophysicist and gravitational-wave astronomer. Research interests include astrophysical inference with gravitational-wave sources, black-hole binary spin dynamics, black-hole recoils, accretion disks and tests of general relativity. | gravitational waves, general relativity, black holes, theoretical astrophysics |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Gervasio Francesco Luigi | University College London (Department Of Chemistry And Institute Of Structural And Molecular Biology) |
United Kingdom | Chemistry | I am an expert of enhanced sampling algorithms and computer aided drug discovery. | Molecular Dynamics, enhanced samplimg, Metadynamcis, computer aided drug discovery, kinases, GPCRs |
• Senior reasearchers • Junior reasearchers • PhD students |
| Ghidoni Antonio | Università Di Brescia (Ingegneria Meccanica E Industriale) |
Italy | Engineering & Technology | High-order accurate (discontinuous Galerkin) methods for computational fluid dynamics (RANS, LES, hybrid RANS-LES), high-order accurate implicit time integrations schemes, shape optimization of turbomachinery based on genetic algorithms, automatic hybrid mesh generation | CFD, discontinuous Galerkin method, turbulence models, transition models, LES, hybrid RANS-LES, shape optimization, mesh generation |
• Senior reasearchers • Junior reasearchers • PhD students |
| Ghiringhelli Luca | Fritz Haber Institute Of The Max Planck Society (Nomad Laboratory) |
Germany | Material Sciences | Artificial Intelligence applied to Materials Science, with a focus on methods working with "small data" and yielding interpretable models. | Artificial Intelligence, Machine Learning, Compressed Sensing, Symbolic Regressions, Materials Science |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Ghorbani-Asl Mahdi | Institute Of Ion Beam Physics And Materials Research (Helmholtz-Zentrum Dresden-Rossendorf) |
Germany | Physics | My research is focused on the simulation of electronic, optical and transport properties of two-dimensional materials such as graphene, transition metal dichalcogenides, hexagonal boron nitrides and vdW heterostructures. The simulation techniques are based on various levels of theory ranging from first-principles to semiempirical methods. | two-dimensional materials, first-principles calculations, semiempirical methods, electronic structure, quantum transport |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Giacomazzo Bruno | Università Di Milano-Bicocca (Fisica) |
Italy | Physics | I am a computational astrophysicist and I do numerical simulations on HPC clusters of compact object binaries, in particular binary neutron star systems. I solve the equations of general relativistic magnetohydrodynamics using both publicly available tools, such as the Einstein Toolkit, and private codes (WhiskyMHD). Data are then visualized using publicly available tools, such as VisIt or python. | numerical relativity, gravitational waves, neutron stars |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Giacomello Alberto | Università Di Roma "la Sapienza" (Ingegneria Meccanica E Aerospaziale) |
Italy | Physics | The group focuses on molecular dynamics simulations of confined liquids, with special regard to their phase behaviour. Topics include superhydrophobic surfaces, nanoporous materials, contact angle hysteresis, and biological ion channels. Rare-event techniques are used in order to sample the multiple timescales typical of nucleation phenomena. | molecular dynamics, rare events, wetting, nucleation, superhydrophobicity, porous materials, ion channels, gating, contact angle hysteresis |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Giannakoglou Kyriakos | National Technical University Of Athens, School Of Mechanical Engineering (Laboratory Of Thermal Turbomachines, Parallel Cfd And Optimization Unit) |
Greece | Engineering & Technology | Development of CFD methods for internal (incl. turbomachinery) and external (incl. cars, aircrafts) aerodynamics, aeroacoustics, aeroelasticity. Topology & shape design-optimization algorithms based on evolutionary algorithms (assisted by computational intelligence & deep neural networks) and gradient-based (adjoint) methods. Activities based on the GPU-enabled in-house code and OpenFOAM. | aero- and hydrodynamics, aeroacoustics, fluid-structure interaction, CFD, optimization methods, GPU-enabled s/w, |
• Senior reasearchers • Junior reasearchers • PhD students |
| Gizzi Alessio | University Of Rome Campus Bio-Medico (Department Of Engineering) |
Italy | Engineering & Technology | Computational modeling of multiphysics systems with application in biomedicine, computational biology and biomechanics. | Multiphysics; Biomechanics; Continuum Mechanics; Mathematical Modeling; FEM Analysis |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Gkotzias Anastasios | National Centre Of Scientific Research Demokritos (Institute Of Nanoscience And Nanotechnology) |
Greece | Material Sciences | My activities are related to molecular simulations and porous solids. I develop codes for post processing simulated isotherms. I revise methods for screening the performance of nanomaterials for gas separation. I combine Gibbs energy evaluation strategies for carbons interacting with solvents, biomolecules and membrane bilayers. I use GROMACS. I script in bash and python. | porous materials, molecular simulation, free energy calculations, adsorption |
• Junior reasearchers • Master students • PhD students |
| Gonzalez Garcia Salvador | University Of Granada (Electromagnetism And Matter Physics) |
Spain | Engineering & Technology | HPC computational electromagnetics in time domain: finite differences, finite volume, discontinuous Galerkin. | FDTD, DGTD, FVTD |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| González Leocadio | Universidad De Almeria (Informatics) |
Spain | Information & Communication Technologies | I belong to High Performace Computing - Applications reserarch group https://hpca.ual.es/en/. Among other subjects, I research on parallelization of Branch-and-Bound algorithms. I use mainly C, C++,PThreads and MPI on multicore systems. |
Parallel Global Optimization. |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Grayson Dr Matthew | University Of Bath (Chemistry) |
United Kingdom | Chemistry | The Grayson Group’s research interests are centred around the use of molecular modelling and artificial intelligence to study organic and biological reaction mechanisms. Current research areas include: automation and artificial intelligence, reaction modelling, computational reaction design, in silico toxicology & drug design. We make use of Gaussian 16 for our DFT calculations. | DFT, Computational organic chemistry, Transition state modelling, Computational toxicology, Automation and artificial intelligence, Computational reaction design |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Greco Dario | Tampere University (Faculty Of Medicine And Health Technology, Institute Of Biosciences And Medical Technologies) |
Finland | Life Sciences & Biotech | Integrated analysis of toxicogenomics and cheminformatics data to build models of chemical exposure mechanism of action. | Toxicogenomics |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Guallar Victor | Barcelona Supercomputer Center (Life Science) |
Spain | Life Sciences & Biotech | Drug design and enzyme engineering by applying molecular modeling (mostly our in house program PELE) and bioinformatic techniques, including both algorithm development and application studies |
PELE, drug design, enzyme engineering, Monte Carlo, protein-ligand |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Guerra Roberto | Università Degli Studi Di Milano (Department Of Physics) |
Italy | Physics | I work in both classical (lammps) and ab-initio (QuantumEspresso, SIESTA) frameworks to study frictional and dissipation processes at the nanoscale, optical and electronic properties of nanostructures, structural and dynamical properties of nanomaterials. | nanostructures, friction, DFT, MD, lammps, QuantumEspresso, SIESTA |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Guidoni Leonardo | Università Dell'aquila (Scienze Fisiche E Chimiche) |
Italy | Chemistry | Research Interests: - Molecular simulations (classical, quantum and QM/MM) of biomolecules involved in Photosynthesis - Structure, spectroscopy and catalysis of biomimetic materials and compounds for artificial photosynthesis. - Structure and spectroscopy of Bio-inorganic complexes. - Development of Quantum Computing algorithms for Quantum Chemistry calculations. |
Photosynthesis, Catalysis, Materials for Energy conversion, Quantum Computing, Quantum Chemistry |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Guillaume Frederic | University Of Helsinki (Organismal And Evolutionary Biology) |
Finland | Life Sciences & Biotech | Evolutionary genetics and eco-evolutionary dynamics. We study the evolutionary process of species' adaptation to environmental changes with forward-in-time individual-based simulations. We develop the software packages Nemo and Nemo-age. Our models are spatially and genetically explicit. Mostly C++ and R, some python. | evolution, genetics, ecology, simulation, computational biology |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Gómez Tato Andrés | Centro De Supercomputación De Galicia (Aplicaciones Y Proyectos) |
Spain | Information & Communication Technologies | I am the Applications & Projects Department Manager at CESGA. CESGA research lines are the development and analysis of HPC/HPDA infrastructures, and their application to several cases, including industrial cases. One of my main research lines is the application of Deep Learning techniques to monitor and control industrial processes. Another research line is the development of quantum algorithms. | HPC, Quantum Computing Software, Industry 4.0, Machine Learning for Industry |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Hagemann Ha | Helmholtz-Zentrum Geesthacht, Institute Of Coastal Research (Regional Atmospheric Modelling) |
Germany | Earth Sciences & Environment | Our main research topic focuses on development and application of regional climate system models (RCSMs) to provide climate simulations and future projections. In an RCSM, different component models such as atmospheric or ocean models are coupled via a coupler, for example OASIS. To communicate and exchange information between models running paralelly in a RCSM, a HPC system is strongly required. | earth system modeling, regional climate system models, the coupler OASIS |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Hager Georg | Friedrich-Alexander-Universität Erlangen-Nürnberg (Erlangen National High Performance Computing Center) |
Germany | Engineering & Technology | Georg Hager leads the Training & Support Division at Erlangen National High Performance Computing Center. Recent research includes architecture-specific optimization strategies for current microprocessors, performance engineering of scientific codes on chip and system levels, and the analytic modeling of structure formation in large-scale parallel codes. | performance engineering, performance modeling, energy modeling |
• Senior reasearchers • Junior reasearchers • PhD students |
| Hanley Kevin | The University Of Edinburgh (School Of Engineering, Institute For Infrastructure And Environment) |
United Kingdom | Engineering & Technology | Simulation of systems of granular materials using the discrete element method (DEM) for a broad range of civil and chemical engineering applications. This includes algorithmic development, both to improve code performance and enable new science. Principally using the LAMMPS code. | discrete element method, LAMMPS, particle technology, granular matter |
• Senior reasearchers • Junior reasearchers • PhD students |
| Havenith Remco | University Of Groningen (Faculty Of Science And Engineering) |
Netherlands | Chemistry | I work in theoretical chemistry and perform quantum chemical calculations. I use different software packs, such as Gamess, Gaussian, ADF, cp2k, dalton... | quantum chemistry |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Herrero José Ramón | Universitat Politècnica De Catalunya (Computer Architecture) |
Spain | Information & Communication Technologies | High Performance Scientific Computing, Parallel computing, Algorithms, Performance-Power Efficiency, Fault Tolerance. | High Performance Scientific Computing, Parallel computing, Algorithms, Performance-Power Efficiency, Fault Tolerance. |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Hindmarsh Mark | University Of Helsinki (Physics) |
Finland | Physics | I study the evolution of fields and fluids at phase transitions in the early Universe, with a particular interest in the generation of gravitational waves. The software is custom-built for the solution of the relevant partial differential equations, on top of a parallel layer using LATfield2 http://www.latfield.org/. | Cosmology, particle physics, phase transitions, massively parallel solution of partial differential equations. |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Holm Christian | Icp (Physics) |
Germany | Physics | Our main research areas are presently to understand the physics of soft matter systems in general, with a particular emphasis on charged systems like polyelectrolytes, charged colloids, ferrofluids and ionic liquids. In addition we are interested in various biophysical problems. Used Software: Espresso (www.espressomd.org), LAMPPS (lammps.sandia.gov), GROMACS (www.gromacs.org) |
MD Simulations, MC Simulations, Soft Matter, ionic liquids, |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Houzeaux Guillaume | Bsc-Cns (Case) |
Spain | Engineering & Technology | I'm working in high performance computational mechanics, with applications in CFD, structure mechanics, particle tracking, in the fields of biomechanics, aeronautics, and energy. I work on the in-house code Alya, which is part of the unified European applications benchmark suite. The main developments I am presently carrying on aim at driving Alya towards the exascale challenge. | high performance computing , computational mechanics , CFD , parallelization techniques , MPI , OpenMP, GPUs |
• Senior reasearchers |
| Huang Jianan | University Of Oulu (Faculty Of Medicine) |
Finland | Physics | One of my research is to use plasmonic nanostructures to enhance Raman spectra of biomolecules such as DNA and proteins at single-molecule level. To validate the experimental spectra, I collaborate with experts of Molecular Dynamics and Density Function Theory to simulate molecular behaviors in strong electromagnetic field and surface-enhanced Raman spectra of the biomolecules. | Surface-enhanced Raman spectroscopy, Single-molecule analysis, plasmonics |
• Senior reasearchers • Junior reasearchers • PhD students |
| Huarte Fermín | Universitat De Barcelona (Material Science And Physical Chemistry / Institute For Theoretical And Computational Chemistry) |
Spain | Chemistry | Our research activity is focused on the development and application of Computational Techniques to the simulation of physico-chemical processes. Current research interests: Dynamics of gases in nanostructured materials / Quantum dynamics of nanoconfined systems. Software: LAMMPS, VASP, MCTDH, in-house software (analysis) | molecular dynamics, gas separation, quantum dynamics, quantum confinement, computational chemistry |
• Junior reasearchers • Master students • PhD students |
| Hub Jochen | Saarland University (Theoretical Physics) |
Germany | Physics | - Molecular dynamics (MD) simulations of biological macromolecules (proteins, DNA etc.) - Free energy calculations - Membrane biophysics - Membrane-protein interactions - Interpretation of experimental data with MD simulations - Interpretation of small-angle X-ray scattering (SAXS) data - protein-nucleotide complexes |
Biophysics, molecular dynamics simulations, MD simulations, membranes, membrane proteins, small-angle X-ray scattering, SAXS |
• Senior reasearchers • Junior reasearchers • PhD students |
| Iapichino Luigi | Leibniz-Rechenzentrum Der Bayerischen Akademie Der Wissenschaften (Lrz) (High-Performance Systems) |
Germany | Information & Communication Technologies | Luigi Iapichino holds a position of application specialist for astrophysics and quantum computing at LRZ. He is LRZ lead in quantum computing and team lead of the Application Lab for Astro and Plasma Physics (AstroLab). Among his interests are quantum computing simulations on high-end HPC systems and code modernization of astrophysical codes for many-core, multi-core and upcoming architectures. | Code optimisation, astrophysical codes, Quantum Computing |
• Senior reasearchers • Junior reasearchers • PhD students |
| Iglesias Roberto | University Of Oviedo (Department Of Physics) |
Spain | Material Sciences | Multiscale modelling of structural, diffusive and magnetic properties of critical raw materials and structural materials subject to radiation damage and deep interest in machine learning based techniques | MMM, DFT, ML, MD, kMC |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Illas Francesc | Universitat De Barcelona (Quimica Fisica & Iqtcub) |
Spain | Chemistry | Our research field is Computational Materials Science with a strong focus on Computational Heterogeneous Catalysis, we rely on DFT calculations carried out with VASP and FHI-aims codes. Recent applications involve transition metal carbides and MXenes as catalyst and realistic models of semiconducting oxide nanoparticles See also http://www.ub.edu/cmsl/xino.html |
DFT, heterogeneous catalysis, VASP, FHI-aims |
• Senior reasearchers • Junior reasearchers • PhD students |
| Infante Ivan | Istituto Italiano Di Tecnologia (Nanochemistry) |
Italy | Chemistry | Theoretical Modeling of Colloidal Nanocrystals for applications in Optoelectronics. Nanocrystals span II-VI, III-V, IV-VI and metal halide perovskites. We mostly use CP2k and ADF, including our own software packages like QMflows. | DFT - classical molecular dynamics - force-field fitting - workflows for automating calculations - |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Innocenti Maria Elena | Ruhr-Universitaet Bochum (Theoretical Physics I - Tp1) |
Germany | Physics | The main focus of the group are kinetic processes (electron and ion scale) in solar wind and magnetospheric plasmas. Research activities combine theoretical investigation and HPC simulations. Expertise in model development and code development. Software: semi-implicit PIC codes, also adaptive-like and Expanding Box. Languages: C++ with MPI parallelization, python and MATLAB for post-processing | PIC, kinetic, semi-implicit, plasma, space, reconnection, turbulence, instabilities |
• Senior reasearchers • Junior reasearchers • PhD students |
| Jackson Adrian | University Of Edinburgh (Epcc) |
United Kingdom | Information & Communication Technologies | Computational simulation optimsation, including C/C++ and Fortran with MPI and OpenMP. Particularly optimising large scale domain decomposition, communication performance, and parallel I/O. Work with different forms of parallel I/O, including non-volatile memory and persistent programming. Work with Python and other languages for parallel computing. | Parallel Computing, Computational Simulation, MPI, OpenMP, GPU, C, Fortran, Decomposition, I/O, Non-volatile memory |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Johnston Karen | University Of Strathclyde (Chemical And Process Engineering) |
United Kingdom | Material Sciences | Multiscale simulations of advanced materials and interfaces Electronic structure calculations (Quantum Espresso, etc) and classical all-atom and coarse-grained molecular dynamics simulations (LAMMPS, Gromacs, etc) |
polymers; nucleation; surfaces and interfaces |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Jover Jesús | Universitat De Barcelona & Iqtcub (Inorganic & Organic Chemistry) |
Spain | Chemistry | My currents research interests focus on catalytic homogeneous and heterogeneous reactions, computational study of reaction mechanisms and kinetics. | homogeneous catalysis, organometallics, inorganic chemistry |
• Junior reasearchers • Master students • PhD students |
| Kalna Karol | Swansea University (College Of Engineering) |
United Kingdom | Information & Communication Technologies | Nanoelectronic Devices Computational Group focuses on 3D simulations of nanoscale and microscale electronics. The group is the international leader in using a state-of-the-art portfolio of in-house developed 3D finite element (FE) quantum corrected FE drift-diffusion, 3D FE Monte Carlo with integrated 2D FE Schrödinger equation, and 3D Non-Equilibrium Green's Functions tools. | 3D finite elements Monte Carlo, 3D Non-Equilibrium Green's Functions, 2D final element Schrödinger equation |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Kapyla Maarit | Aalto University (Department Of Computer Science) |
Finland | Physics | We develop and utilise magnetohydrodynamic (MHD) solvers and related data-analysis tools to study the mysteries related to the magnetic universe (the Sun, stars, accretion disks, galaxies). We work with the PENCIL CODE, which is a high-order, fully compressible, MHD solver for multi physics applications, suitable for massively parallel CPU computing, and extended to take benefit from GPUs. | Magnetohydrodynamics, turbulence, solar and stellar magnetism, galactic magnetic fields, dynamos |
• Senior reasearchers • Junior reasearchers • PhD students |
| Karimirad Madjid | Queen's University Belfast (School Of Natural And Built Environment) |
United Kingdom | Engineering & Technology | Dr Madjid Karimirad [PhD, CEng, MIMechE, M.ASME, PGCHET, FHEA, FIMarEST] is Senior Lecturer (associate professor) in Marine and Coastal Engineering, Queen's University Belfast (QUB), United Kingdom (UK). His knowledge covers salient aspects of offshore mechanics, hydrodynamics, and structural engineering. | Offshore renewable energy, Floating wind turbine, Marine structures, Stochastic dynamics |
• Senior reasearchers • Junior reasearchers |
| Karttunen Antti | Aalto University (Department Of Chemistry And Materials Science) |
Finland | Chemistry | We investigate the structures and properties of inorganic materials using quantum chemical computational methods. Software used in our research: CRYSTAL, TURBOMOLE, Quantum Espresso, CFOUR, Orca, Phonopy, Phono3py, USPEX. | Quantum chemistry, Ab initio calculations, Density functional theory, inorganic materials, inorganic molecules |
• Senior reasearchers • Junior reasearchers • PhD students |
| Katsila Theodora | National Hellenic Research Foundation (Institute Of Chemical Biology) |
Greece | Life Sciences & Biotech | The team works on 3D cancer models, multi-omics and information technologies synergies. From early discovery stages through clinical support and drug discovery, optimal decision- and sense- making become of fundamental importance for tailor-made theranostics and patient stratification. Biomarkers represent a key strategy for innovation and knowledge creation. | multi-omics; 3D models; biomarkers |
• Senior reasearchers • Junior reasearchers • PhD students |
| Keshmiri Amir | University Of Manchester (Mechanical, Aerospace And Civil Engineering (Mace)) |
United Kingdom | Engineering & Technology | Lead a group of researchers with world-class expertise in computational fluid dynamics (CFD) at the University of Manchester. The ManchesterCFD group is a multi-award winning CFD research and CFD consultancy team based at the University of Manchester, UK. | Computational Fluid Dynamics |
• Senior reasearchers |
| Kessler Christoph | Liu - Linköping University (Computer And Information Science (Ida)) |
Sweden | Information & Communication Technologies | Design and implementation of high-level, portable programming models and frameworks (such as SkePU) for parallel and heterogeneous systems. Techniques for efficient resource allocation, scheduling and memory management in parallel and heterogeneous systems. Program analysis and optimization techniques for performance and energy efficiency. |
High-level parallel programming, heterogeneous computing, program optimization, scheduling, resource and memory management, parallel computing, performance portability, autotuning, compiler technology |
• Senior reasearchers • Junior reasearchers • PhD students |
| King Helen | Utrecht University (Department Of Earth Sciences) |
Netherlands | Earth Sciences & Environment | Research interest (selected): - Atomic-scale simulation of crystalline materials using quantum-mechanical techniques. - Structure, spectroscopy, and optical properties of biomaterials and other functional materials. - Light-mater interaction in 2D and 3D systems. Codes employed: CRYSTAL, ABINIT, Wannier90, Phonopy, VASP. |
(TD)DFT, CRYSTAL, vibrational spectra, defect chemistry, DFPT, 2D materials |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Kioseoglou Joseph | Aristotle University Of Thessaloniki (Department Of Physics) |
Greece | Physics | His research activity is focused on materials analysis and design using atomistic simulations, computational methods in structural and electronic properties. He has investigated extended defects (dislocations, point and structural defects), surfaces, interfaces and nanostructures (nanoparticles, quantum dots and nanowires). Software: VASP, Abinit, Quantum Espresso, Siesta, LAMMPS, USPEX, AIMPRO. | ab initio, Density Functional Theory, Molecular Dynamics, Monte Carlo, Interfaces, Nanostructures, Structural & Electronic properties, Elasticity theory, Growth kinetics, Surface Thermodynamics. |
• Senior reasearchers • Junior reasearchers • PhD students |
| Klees Roland | Delft University Of Technology (Earth Observation And Space Systems (Deos)) |
Netherlands | Data science, data assimilation; time series analysis using state space models; global gravity field modelling from satellite gravity data; regional gravity field and quasi-geoid modelling using spherical radial basis functions; climate modelling using CESM; radar altimeter data processing; sea level rise studies; quantification of glacier and ice sheet mass loss. | gravity, climate change, sea level rise, glacial isostatic adjustment, remote sensing, continental hydrology, glaciology |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
|
| Kleinekathöfer Ulrich | Jacobs University Bremen (Department Of Physics & Earth Sciences) |
Germany | Physics | The group performs simulations including method development on a variety of biomolecular systems. Molecular dynamics simulations (GROMACS, NAMD), electronic structure calculations (ORCA, Gaussian) and quantum dynamical simulations (own code) are performed and coupled. Concerning applications, we focus on photosynthesis and transport through (bacterial) membrane channels. | photosynthesis, light harvesting, antibiotics translocation, ion transport, MD, QM/MM, quantum dynamics |
• Senior reasearchers • Junior reasearchers • PhD students |
| Klontzas Emmanuel | National Hellenic Research Foundation (Theoretical And Physical Chemistry Institute) |
Greece | Material Sciences | Our research focuses in studying adsorption in nanoporous materials, like MOF, to get a better understanding on the underlying physicochemical processes. We also study the variation of the electronic properties in pillared 2D materials. We use a variety of software including QC (Gaussian16, Turbomole, Orca, VASP, Quantum Espresso, DFTB+) and MD and MC codes (DL-POLY, GROMACS, RASPA). | quantum chemistry calculations, classical simulations, porous materials, Metal-Organic Frameworks, 2D materials |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Koenigk Torben | Swedish Meteorological And Hydrological Institute (Rossby Centre) |
Sweden | Earth Sciences & Environment | Our group works on Earth System Modelling with the EC-Earth model. We have a particular focus on future climate changes and natural variations based on large amounts of ensemble of climate simulations. We use high-performance computing systems and data intensive computing applications, computational simulation optimsation, including C/C++ and Fortran with MPI and OpenMP. | High Performance Scientific Computing, Parallel computing, Climate modelling |
• Senior reasearchers • Junior reasearchers |
| Komsa Hannu-Pekka | University Of Oulu (Microelectronics Research Unit) |
Finland | Physics | Our group carries out first-principles/density functional theory simulations of materials, focusing on 2D materials and the role of defects on material properties. Theoretical simulations of spectroscopy (optical properties, Raman) and microscopy (scanning tunneling microscopy/transmission electron microscopy). | density functional theory, 2D materials, defects, theoretical spectroscopy and microscopy |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Kopidakis Georgios | University Of Crete (Materials Science And Technology) |
Greece | Material Sciences | Theory and modeling of materials. Activities include atomic-scale simulations with quantum and classical models for the structural, vibrational, mechanical, electronic, optical properties of amorphous, nanostructured and low-dimensional materials, fundamentals and applications of localization and transfer of nonlinear excitations. Codes: GPAW, VASP, in-house software. | molecular dynamics, tight-binding, density functional theory, electronic structure calculations, 2D materials |
• Senior reasearchers • Junior reasearchers • PhD students |
| Koutselos Andreas | National And Kapodistrian University Of Athens (Physical Chemistry Laboratory, Chemistry Department,) |
Greece | Chemistry | Our Computational Chemistry group focuses on the development of methods and computer codes, as well as, their use for the study of chemical and physical properties of simple and complex molecular systems. Previous work involved studies of solution properties of ionic liquids, and the structural, dynamic, and transport properties of flexible peptides in an electric field, among other applications. | Statistical Mechanics, Kinetic theory, non-equilibrium thermodynamics |
• Senior reasearchers • Junior reasearchers • PhD students |
| Krasheninnikov Arkady | Helmholtz-Zentrum Dresden-Rossendorf (Institute Of Ion Beam Physics And Materials Research) |
Germany | Material Sciences | Multi-scale atomistic simulations of low-dimensional materials (especially 2D materials) with defects and impurities. Electronic structure calculations at different levels of sophistication. Analytical potential, DFT, and non-adiabatic Ehrenfest dynamics simulations aimed at modeling defect production in materials under ion and electron irradiation. Codes used: VASP, GPAW, ATK, Wien2k. | Electronic structure calculations, molecular dynamics, Ehrenfest dynamics, 2D materials, defects |
• Senior reasearchers • Junior reasearchers • PhD students |
| Krewald Vera | Theoretical Chemistry (Chemistry) |
Germany | Chemistry | We use computational chemistry (DFT, wavefunction methods; ORCA, Molcas/OpenMolcas) to study open-shell transition metal complexes, chiefly through their spectroscopic and magnetic properties. The systems of interest include mono- and oligonuclear complexes, homogeneous catalysts, and photochemically active species. | transition metals, electronic structure analysis, theoretical spectroscopy, magnetic properties |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Kärnä Tuomas | Finnish Meteorological Institute (Marine Research) |
Finland | Earth Sciences & Environment | Numerical ocean modeling for coastal and global problems. Special focus on the development of novel and efficient unstructured mesh models based on the finite element method. | ocean modeling, finite element method, fluid dynamics |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Lei Zhibin | Cardiff University (School Of Earth And Ocean Sciences) |
United Kingdom | Earth Sciences & Environment | My interest is to understand the role subduction plays in the overriding plate deformation through simulation. The goal is to build a regime diagram showing the critical rheology setup that it takes to preserve or destruct an overriding plate. The running program is 'Fluidity' (Davies et al., 2011), a finite-element, control-volume code which is built upon adaptive, unstructured discretizations. | subduction, overriding plate deformation, rheology, fluidity, |
• PhD students |
| La Penna Giovanni | National Research Council Of Italy (Institute Of Chemistry Of Organometallic Compounds) |
Italy | Chemistry | We are interested in environmental factors that influence structure, dynamics and plasticity of macromolecules, assembies and interfaces. Special interest is on the functional switch of systems with changes in ions' homeostasis and signaling molecules. We apply molecular models of different scales, from density-functional theory approximations of electron density to polymers' theories. |
Molecular statistics, computational chemistry, disordered proteins, metal ions in biology |
• Senior reasearchers |
| Laaksonen Aatto | Su - Stockholm University (Materials And Environmental Chemistry) |
Sweden | Chemistry | Multi-scale modelling and simulations in 1) Materials Science (porous materials, ionic liquids, smart polymers, liquid crystals ) 2) BioScience/BioPharma (DNA systems, controlled drug delivery/release) We use a great variety of software developed for first-principles, classical atomistic and coarse-grain modelling and simulations. Much of it is in-house |
multi-scale modelling, materials science, biomodelling, chemical engineering, biopharma |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Lahtinen Valtteri | Aalto University (Qcd Labs, Department Of Applied Physics) |
Finland | Physics | applied physics; circuit quantum electrodynamics: computational, theoretical and experimental aspects; computational electromagnetics. | quantum technology, quantum physics, quantum computing, circuit quantum electrodynamics, superconducting electronics, superconductors, computational electromagnetics |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Laio Alessandro | Scuola Internazionale Superiore Di Studi Avanzati (Biofisica Molecolare E Statistica) |
Italy | Physics | 1) Data analysis on multidimensional probability landscapes. Clustering and unsupervised learning, for example on trajectories from long molecular dynamics simulations. 2) Enhanced sampling on bimolecular simulations |
Clustering, manifold learning, metadynamics, neural networks |
• Senior reasearchers • Junior reasearchers |
| Langella Ivan | Tu Delft (Aerospace Engineering) |
Netherlands | Engineering & Technology | Our research focuses on the development of efficient, sustainable and low emission power generation systems, and their modelling using high-fidelity numerical simulations. This involves the study of turbulent reacting & multi-phase flows, flame stabilisation and combustion instability analysis in lean-burn systems, and extreme heat transfer and magnetic effects in liquid metal flows. | Turbulent combustion, large eddy simulation, CFD, multi-phase flows, heat transfer |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Lanotte Alessandra Sabina | Cnr National Research Council (Nanotec- Institute Of Nanotechnology - Lecce) |
Italy | Physics | Turbulence. Turbulent Transport. Multi-phase flows. Anisotropic Flows. Quantum fluids. Geophysical Fluid Dynamics, Magnetohydrodynamics. Fragmentation process modelling. | Turbulence, complex flows |
• Senior reasearchers • Junior reasearchers • PhD students |
| Lansner Anders | Stockholm University And Kth Royal Institute Of Technology (Computational Science And Technology) |
Sweden | Information & Communication Technologies | Among other things I develop own brain simulation code in MPI mostly. Also using NEST and Neuron. | computational neuro/brain science brain-like computing |
• Senior reasearchers |
| Lattanzi Gianluca | Università Di Trento (Department Of Physics) |
Italy | Physics | I am mainly focused on the application of classical MD simulations to the investigation of protein function, including conformational changes and allosteric mechanisms. Typical projects start with questions posed by an experimental group: these questions determine the required level of detail. Software programs: NAMD, Gromacs and LAMMPS. | molecular dynamics simulations, protein function, protein assembly, membrane proteins |
• Senior reasearchers • Junior reasearchers • PhD students |
| Laurila Tomi | Aalto University School Of Electrical Engineering (Department Of Electrical Engineering And Automation) |
Finland | Material Sciences | We work with computational materials science as well as with computational electrochemistry. We especially strong with carbonaceous nanomaterials and amorphous carbon in particular. Our group carries out both computational and experimental work, which are strongly interconnected with each other. Typical programs include VASP, GPAW and CP2K. | amorphous carbon, electrochemistry, DFT, MD |
• Senior reasearchers • Junior reasearchers • PhD students |
| Lehtola Susi | University Of Helsinki (Department Of Chemistry) |
Finland | Chemistry | I am a theoretical physicist working in computational chemistry. My expertise is in computer implementations of electronic structure methods for quantum chemistry. I am mostly working with codes I have written myself, which I supplement with free software programs that I am also contributing to, like Psi4 and PySCF. | electronic structure theory, quantum chemistry, finite element, density functional theory, coupled cluster |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Lian Junhe | Aalto University (Department Of Mechanical Engineering) |
Finland | Material Sciences | My group focuses on the multiscale modeling of material mechanics. The main topics include micro and macro plasticity, localization, damage, fracture, toughness, and fatigue. Deformation and failure analysis of Lithium-ion batteries and data-driven model development are ongoing research. The often-used software includes Abaqus, LS-DYNA, Matlab, Python, Fortran, etc. | Additive manufacturing, Machine learning, Lithium-ion batteries, Automotive, Crystal plasticity, Microstructure modeling |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Lindahl Erik | Kth Royal Institute Of Technology (Applied Physics) |
Sweden | Life Sciences & Biotech | We’re a large team working on theoretical and experimental biophysics at Science for Life Laboratory in Stockholm, comprising three faculty (Erik Lindahl, Lucie Delemotte, Berk Hess) and some 30 researchers, postdocs and students. Our work is focused on ion channels (both simulations and experiments), and we're also the GROMACS development site hosting the EU BioExcel center-of-excellence. | Gromacs, molecular dynamics, ion channel, bioinformatics, Markov state model, ligand gated, voltage gated, allosteric modulation, lipid, membrane |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Liò Pietro | University Of Cambridge (Computer Laboratory) |
United Kingdom | Information & Communication Technologies | Machine learning and computational modeling of biomedical, engineering and social systems using HPC | machine learning, deep learning, computational models |
• Senior reasearchers • Junior reasearchers |
| Lluch José María | Universitat Autònoma De Barcelona (Chemistry) |
Spain | Chemistry | We use QM/MM and Molecular Dynamics methods to carry out Biomolecular Simulations in order to design two different kinds of drugs that can play an especially important role in the control and treatment of several life-threatening human diseases: Drugs related to lipoxygenases and cyclooxygenases for inflammatory-based diseases, and photoswitchable drugs. | Biomolecular engineering, Photopharmacology, COVID-19, Biomolecular simulations, Lipoxygenases, Cyclooxygenases, Inflammation, Maresins, Drug design, Multiphotonic absorption |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Lo Gullo Nicolino | University Of Turku (Physics And Astronomy) |
Finland | Physics | We study transport in interacting many-body systems by means of the non-equilibrium Green's function technique. We have developed two libraries one for the real time dynamics of interacting many-body systems coupled to external reservoirs and the other to study the steady state dynamics of the non-equilibrium steady state. |
quantum transport, out-of-equilibrium many body systems, non-equilibrium Green's fuctions, quasiperiodic geometries |
• Senior reasearchers • Junior reasearchers • PhD students |
| Lolicato Fabio | Heidelberg University (Biochemistry Center (Bzh)) |
Germany | Physics | Our research focuses on understanding the physical and chemical principles that regulate the interaction of biological systems with model membrane surfaces. Our research takes advantage of linking atomistic and high-throughput coarse-grained molecular simulation methods with experimental techniques to provide the most accurate representation of biological and soft-matter phenomena. | Biophysics, Molecular dynamics Simulations, GROMACS |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Lombardo Maria Paola | Infn (Firenze) |
Italy | Physics | I work on particle and nuclear physics. My special interest is the study of the phase diagram of strong interactions in the space spanned by temperature and baryon density, including the developments of new methods to deal with the 'sign problem' which arises in this context. I use software programs for Quantum Chromodynamics discretized on a lattice. | Particle physics, nuclear physics, Quark Gluon Plasma, phase transitions and critical phenomena, Lattice QCD |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Luis Josep M. | Institute Of Computational Chemistry And Catalysis (University Of Girona) (Chemistry) |
Spain | Chemistry | My research is focus on: the design of DFT functionals for nonlinear optical properties (NLOPs); development of methods to decompose the NLOPs; development of methods to calculate the vibrational resonant NLOPs; development of methods to predict the impact of electric fields on the reactions; design of molecular electrides; study the mechanism of the C-H activation and CO2 reduction catalysis. | Nonlinear optical properties. Electrical hyperpolarizabilities, External Electric Field induced reactivity, range-separated density functionals, Molecular electrides, C-H activation, CO2 reduction |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Luque F. Javier | University Of Barcelona, Faculty Of Pharmacy And Institute Of Biomedicine (Nutrition, Food Sciences, And Gastronomy) |
Spain | Chemistry | My research is focused on the study of biomolecular systems with the aim to establish the relation between structure, dynamics and function, understand the molecular determinants involved in the recognition between biomolecules, and apply this knowledge in the design of new bioactive compounds, especially drug-like candidates. | Computational biology, quantum mechanical, molecular dynamics, ligand-receptor interaction, drug design, structure-function relationships |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Luri Xavier | Institut De Ciències Del Cosmos, Universitat De Barcelona (-) |
Spain | Earth Sciences & Environment | The Institute of Cosmos Sciences of the University of Barcelona (ICCUB) is an interdisciplinary center devoted to fundamental research in the fields of cosmology, astrophysics and particle physics. In addition, the institute has a strong technology program through its participation in international collaborations in observational astronomy and experimental particle physics. | Astrophysics, Particle Physics, Nuclear Physics |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Lähivaara Timo | University Of Eastern Finland (Department Of Applied Physics) |
Finland | Physics | The research focuses on computational wave problems and their solution methods. An example of the studied problems is porous material characterization. Simulation methods for the forward problem include the software based on the discontinuous Galerkin method. From the inverse problem perspective, the estimate can be obtained, e.g., by the neural network-based machine learning methods. |
wave problems, forward model, inverse problem, machine learning, Bayesian framework |
• Senior reasearchers • PhD students |
| Mace Amber | Uppsala University (Department Of Chemistry - Ånström) |
Sweden | Chemistry | I am a computational physical chemist with focus on studying materials for green energy applications using multiscale modeling approaches. | Diffusion, solid-state chemistry, nanoporous materials, batteries, molecular dynamics, kinetic Monte Carlo, Multiscale modeling, topological data analysis |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Madurga Sergio | Universitat De Barcelona (Material Science And Physical Chemistry Department) |
Spain | Chemistry | Prediction of acidity constants, conformational ensemble of flexible polyelectrolytes and partition coefficients using ab-initio calculation (GAMESS, Gaussian), classical molecular dynamics (Amber, Gromacs) and supervised and unsupervised machine learning techniques (python codes). | Molecular dynamics, polyelectrolytes, IDPs, machine learning |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Mahura Alexander | Institute For Atmospheric And Earth System Research, University Of Helsinki (Faculty Of Science/ Physics) |
Finland | Earth Sciences & Environment | Multi-scales (regional-subregional-urban) and -processes (meteorology-chemistry-aerosols feedbacks and interactions) seamless/online integrated modelling (with Enviro-HIRLAM/HARMONIE) for environmental applications and assessments; multi-level processing, visualization and analysis of modeling results (Metgraf, python, GIS, etc. tools). | integrated modelling; numerical weather prediction and atmospheric chemical transport modelling; meteorology - chemistry - aerosols feedbacks and interactions; PEEX Modelling-Platform |
• Senior reasearchers • Junior reasearchers • PhD students |
| Maragliano Luca | Iit (Center For Synaptic Neuroscience (Nsyn)) |
Italy | Life Sciences & Biotech | Structural modeling and Molecular Dynamics simulations of soluble and transmembrane proteins; ion channels and receptors, paracellular channels; free energy and kinetic rates calculations; enhanced sampling; reaction paths calculations. | Molecular Dynamics; enhanced sampling methods for rare events; free energy; kinetics; computational biophysics |
• Senior reasearchers • Junior reasearchers • PhD students |
| Marchioli Cristian | University Of Udine (Dept. Engineering And Architecture (Dpia)) |
Italy | Engineering & Technology | Direct Numerical Simulation and Large-Eddy Simulation of Turbulent Multiphase Flows (particle-laden, droplet-laden, bubble-laden flows), Particle transport in liquid-liquid systems, Double-diffusive convection | turbulence, CFD, complex flows, non-spherical particles, deformable droplets |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Mariani Stefano | Imperial College London (Mechanical Engineering) |
United Kingdom | Engineering & Technology | We are working at a project involving the use of machine learning for the automated analysis of ultrasonic guided waves for structural health monitoring. | SHM, Machine Learning, guided waves, ultrasound |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Marrink Siewert-Jan | Gbb (Biophysical Chemistry) |
Netherlands | Our group is expert in multiscale molecular dynamics simulations, applied to address a large variety of biomolecular and materials science related processes. We are the core developers of the coarse-grained MARTINI force field, and mostly use GROMACS as engine for our simulations. |
MARTINI force field; Molecular dynamics; Biomembranes; Polymers |
• Junior reasearchers • Master students • PhD students |
|
| Martin Fernando | Universidad Autónoma De Madrid (Chemistry) |
Spain | Chemistry | New computational methoids to describe the ionization continuum of atoms and molecules, theoretical attosecond science, time-dependent Schrodinger equation, scattering methods, surface physics, fullerenes Computer codes: XCHEM, TDSE, MOLCAS, MOLPRO, VASP, etc |
Attosecond science, surfaces, fullerenes |
• Junior reasearchers • PhD students |
| Martinez-Nunez Emilio | School Of Chemistry. University Of Santiago De Compostela (Physical Chemistry) |
Spain | Chemistry | We work on reaction mechanism discovery and use our own codes that are interfaced with semiempirical and ab initio electronic structure packages. For more details visit: https://rxnkin.usc.es/index.php/AutoMeKin | Reaction discovery, MD simulations, Graph Theory, Kinetic Monte Carlo |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Maschio Lorenzo | University Of Torino (Department Of Chemistry) |
Italy | Chemistry | I am a main author of the Cryscor (www.cryscor.unito.it) and Crystal codes (www.crystal.unito.it). My research activity focuses on the development of novel methods and algorithms for the quantum-mechanical simulation of crystalline materials, as well as their application to interesting problems such as response of solids to electric and magnetic fields, transport properties, thermoelectrics. |
DFT; ab initio; crysttaline solids; materials; vibrational spectra; transport properties; electron correlation |
• Senior reasearchers • Junior reasearchers • PhD students |
| Matellán Vicente | Universidad De León (Grupo De Robótica - Ingenenierías Mecánica, Informática Y Aeroespacial) |
Spain | Engineering & Technology | Our group has experience on applying different machine learning techniques, deep learning among them, to different problems related to computer vision, robotics and cybersecurity. We have close relationship with SCAYLE (Castilla y León Supercomputing Center). | artificial intelligence, robotics, computer vision, cybersecurity |
• Senior reasearchers • Junior reasearchers • PhD students |
| Matsoukas Minos | Cloudpharm Pc (Bioinformatics) |
Greece | Life Sciences & Biotech | Cloudpharm is a bio-pharmaceutical R&D Company founded and established in Greece in 2016. Its core business focuses on the discovery of bioactive compounds with pharmacological interest, emphasizing on natural products. Moreover, Cloudpharm provides services for drug identification protocols, as well as in silico services for drug design and discovery and drug repositioning. | drug discovery, bioinformatics, big data |
• Senior reasearchers • Junior reasearchers |
| Melander Marko | University Of Jyväskylä (Department Of Chemistry) |
Finland | Chemistry | I specialize in the study of heterogeneous catalysis and electrocatalysis, supported clusters, solid-liquid interfaces using density functional theory, rate theory, molecular dynamics and multiscale simulations. The main computational tools are the GPAW and ASE codes as well as in-house codes | catalysis; electrocatalysis; interfaces |
• Senior reasearchers • Junior reasearchers • PhD students |
| Mercuri Francesco | Consiglio Nazionale Delle Ricerche (Istituto Per Lo Studio Dei Materiali Nanostrutturati - Bologna) |
Italy | Material Sciences | Modelling and multi-scale simulations of materials and devices; electronic properties, molecular dynamics, device simulations, data-driven modelling (machine learning, deep learning, etc.) enabled by HPC. Applications: ICT; electronics; energy; health. Codes: DFT (QuantumEspresso, CPMD/CP2K, ADF); MD (Gromacs, Lammps); FEM (COMSOL, Synopsys TCAD); in-house codes etc. http://www.daimoners.eu |
Multi-scale simulations, molecular modelling, materials modelling, machine learning |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Miettinen Markus | Max Planck Institute Of Colloids And Interfaces (Theory And Bio-Systems) |
Germany | Physics | We strive towards faithful (bio)molecular dynamics simulations that would match the reality as closely as is possible to measure with NMR/scattering experiments. Assessment of simulations against such sensitive experiments is crucial, as it reveals the limits of our current models, and provides intuitive interpretation of the experimental data. We mostly use Gromacs, Amber, and NAMD. | molecular dynamics, lipids, proteins, amyloids, NMR, scattering, local pressure, local stress |
• Senior reasearchers • Junior reasearchers • PhD students |
| Mihaescu Mihai | Kth Royal Institute Of Technology (Teknisk Mekanik) |
Sweden | Engineering & Technology | Dr. Mihaescu is Associate Professor at KTH in Stockholm. His research is focused on CFD modeling and Computational Aeroacoustics including code development and optimization to address problems in research areas like propulsion, energy conversion, and biomedical fluid dynamics. | Large Eddy Simulations, Aeroacoustics, Flow Control, Gas Exchange Processes, Turbocharging, Compressible Jets, Biofluid Dynamics |
• Senior reasearchers • PhD students |
| Miller Mark | Durham University (Chemistry) |
United Kingdom | Chemistry | Our group specialises in particle-based simulations of soft matter, especially colloidal materials and clusters. We often study problems that cannot be directly tackled using standard software, so we usually write bespoke code for a given project. Hence, we are also interested in methodological developments in the field of simulation. | Monte Carlo simulation, global optimisation, energy landscapes, soft matter, clusters, self-assembly, percolation |
• Senior reasearchers • Junior reasearchers • PhD students |
| Mira Daniel | Barcelona Supercomputing Center (Computer Applications Of Science And Engineering) |
Spain | Engineering & Technology | I work in the field of turbulent combustion modeling from fundamental problems to practical applications using high-fidelity numerical simulations in the context of DNS and LES. It includes numerical methods, physical and turbulence modeling, chemistry reduction and HPC algorithms. I work with in-house codes and open-source software. | LES, DNS, numerical methods, chemical kinetics, fuels, combustion, propulsion |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Mitra Dhrubaditya | Nordita (Theoretical Physics) |
Sweden | Physics | Three research fields : (a) solar astrophysics, e.g., solar convection, dynamo (b) turbulence, e.g., multiscaling and particles in turbulent flows (c) soft-matter, e.g., cells in flows, phase-field models | turbulence, MHD, soft-matter, astrophysics |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Molteni Carla | King's College London (Physics Department) |
United Kingdom | Physics | We study the properties of nanomaterials and biomolecules at the atomistic level with a number of simulation techniques, from classical and ab-initio molecular dynamics to enhanced sampling methods, plus methodologies to deal with excited states. Systems we are interested in include ligand-gated ion channels, molecular rotors as viscosity sensors, ice surfaces and nanocrystals under pressure. | Classical and first principles molecular dynamics; density functional theory; enhanced sampling methods; nanomaterials; biomolecules |
• Senior reasearchers • Junior reasearchers • PhD students |
| Moreno Vega Yamir | University Of Zaragoza (Institute For Biocomputation And Physics Of Complex Systems, Bifi) |
Spain | We study complex networked systems using tools from Physics, Mathematics, and Computational and Data Sciences. For more information, visit our website http://cosnet.bifi.es | networks, complex systems, mathematical epidemiology, machine learning, computational social sciences |
• Junior reasearchers • Master students • PhD students |
|
| Morrison Carole | University Of Edinburgh (School Of Chemistry) |
United Kingdom | Chemistry | We have a broad range of interests in computational chemistry that interface closely with experimental data, particularly for condensed phase applications. | DFT, condensed matter simulations, molecular dynamics, structure/property relationships. |
• Senior reasearchers • Junior reasearchers • PhD students |
| Moscardini Lauro | Università Degli Studi Di Bologna (Fisica E Astronomia) |
Italy | Physics | N-body and hydro cosmological simulations to study the formation and evolution of cosmic structures in the perspective of present and future surveys. Validation and calibration of cosmological probes, like clustering, lensing and galaxy clusters. Cosmological simulations in alternative cosmological models: dark energy, dark matter, primordial non-Gaussianity, modified gravity. | cosmology, structure formation, galaxy clusters, clustering, lensing |
• Senior reasearchers • Junior reasearchers • PhD students |
| Motta Alessandro | Università Di Roma "la Sapienza" (Chimica) |
Italy | Chemistry | Reaction mechanisms of catalytic processes such as olefin polymerization, hydroelementations and hydrogenation obtained with either homogeneous or heterogeneous catalyst. For molecular calculations the most adopted codes are Gaussian16, NWchem and ORCA. For modeling of processes occurring on surfaces (static or ab initio molecular dynamics) the most used codes are CP2K and QE | DFT, catalysis, surfaces, ab initio molecular dinamics, materials science |
• Senior reasearchers |
| Moulinec Charles | Science & Technology Facilities Council (Computational Science And Engineering) |
United Kingdom | Engineering & Technology | The work is based on HPC for Computational Engineering, using mainly open-source software. | Computational Engineering, Computational Fluid Dynamics, High Performance Computing |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Muccioli Luca | University Of Bologna (Department Of Industrial Chemistry "toso Montanari") |
Italy | Material Sciences | My scientific activity focuses on the study of structural and electronic properties of soft matter through computer simulations (Molecular Dynamics, Metropolis and Kinetic Monte Carlo) methods and quantum chemistry calculations, with particular attention to the comparison with experiments and the quantitative accuracy of the results. Software used: NAMD, VMD, Gaussian, Orca |
Computational Chemistry, Soft Matter, Organic Semiconductors, Liquid Crystals, Materials Science |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Neyman Konstantin | Icrea & Universitat De Barcelona (Iqtcub & Ciència De Materials I Química Física) |
Spain | Chemistry | My group deals with modelling of advanced inorganic nanomaterials for catalysis, hydrogen technology, energy storage and related applications. A general aim is to understand by carrying out large-scale quantum mechanical (DFT) computer calculations, how the structure and composition of a material are related with its chemical function. VASP |
computer modelling, DFT, electronic structure, metal and oxide nanostructures, nanoalloys, reactivity, catalysis, hydrogen technology, energy storage |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Niethammer Christoph | Hlrs (Applications, Models And Tools) |
Germany | Information & Communication Technologies | My main interest is in highly scalable applications and tools for HPC. This includes performance optimization of applications as well as the development of tools around performance analysis. I have a strong background in Molecular Dynamics and the ls1-mardyn MD code. Beside I am actively involved in the MPI standardisation and interested in OpenMP, as well as other parallel programming models. | Performance Optimization,Parallel Programming Models,Molecular Dynamics,Tools Development |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Nogueira Perez Juan Jose | Autonomous University Of Madrid (Chemistry) |
Spain | Chemistry | Our research focuses on the understanding of physical and chemical processes that occur in biological environments by applying quantum, classical and hybrid quantum/classical approaches within both static and dynamic frameworks: -Classical Molecular Dynamics -Docking -Enhanced Sampling Approaches -Single- and Multi-reference Quantum Chemistry Methods -QM/MM |
Ion Channels, DNA, Self-Assembled Monolayers, Lipid Membranes, Photochemistry, Molecular Dynamics, QM/MM, Quantum Chemistry |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Nolan Michael | Tyndall National Institute (Mns Centre) |
Ireland | Chemistry | First principles modelling of materials (oxides, nitrides, carbides) and surfaces. Surface chemistry. Use of VASP code | dft, surfaces, interfaces, metal oxides |
• Senior reasearchers • Junior reasearchers • PhD students |
| Nättilä Joonas | Nordita (Astro) |
Sweden | Physics | I work in the intersection of computational plasma physics and high-energy astrophysics. In my research, I mainly focus on particle-energization phenomena like turbulence, shocks, and reconnection. To study these, I use fully kinetic plasma simulations (particle-in-cell method) and magnetohydrodynamics. | plasma, turbulence, shocks, pic, mhd |
• Senior reasearchers • Junior reasearchers • PhD students |
| Ortega Pablo | Barcelona Supercomputing Center (Earth Science) |
Spain | Earth Sciences & Environment | I am a climate scientist with a broad range of interests, including paleoclimatology, ocean dynamics, decadal prediction and climate feedbacks. To date, the bulk of my research efforts has focused on studying the past to learn for the future, with particular interest in the fate of the ocean circulation, its predictability and impacts. | Climate modeling, climate prediction |
• Senior reasearchers • Junior reasearchers • PhD students |
| Ovaskainen Otso | University Of Helsinki (Organismal And Evolutionary Biology) |
Finland | Life Sciences & Biotech | Theoretical spatial ecology using extensive simulations of spatiotemporal point processes (Markov evolutions in the space of locally finite configurations). Statistical ecology with computationally intensive Bayesian models. Molecular species identification with probabilistic models. Python, C++, Mathematica, R, Matlab. | theoretical ecology, statistical ecology, computational ecology |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Oyarzun Guillermo | Barcelona Supercomputing Center (Computer Applications In Science And Engineering (Case)) |
Spain | Engineering & Technology | My scientific activity has been developed in the fields of Computer Science applied to Computational Fluid Dynamics (CFD) , with a focus on the development of new numerical methods and software tools for the emerging technologies in High Performance Computing (HPC). My main research lines are the portability and development of codes/algorithms to efficiently use the GPU-based supercomputers . | GPU, CUDA, OpenACC, Heterogeneous Computing, CPU, MPI, CFD |
• Junior reasearchers • Master students • PhD students |
| Pandini Alessandro | Brunel University London (College Of Engineering, Design And Physical Sciences) |
United Kingdom | Information & Communication Technologies | My research is focused on the development and application of methods for the analysis of biomolecular simulations. | Molecular Dynamics; Protein Design; Machine Learning |
• Senior reasearchers • Junior reasearchers • PhD students |
| Pankaj Pankaj | Institute For Bioengineering (School Of Engineering) |
United Kingdom | Engineering & Technology | My principal expertise has been in the area of nonlinear computational solid mechanics using finite element (FE) methods. One of the major successful application areas of my expertise is computational biomechanics. My group has worked with commercial FE packages and added to open source codes such as ParaFEM. | Finite element methods, computational plasticity, dynamic response of structures, biomechanics |
• Senior reasearchers • Junior reasearchers • PhD students |
| Pantazis Dimitrios | Max-Planck-Institut Für Kohlenforschung (Molecular Theory And Spectroscopy) |
Germany | Chemistry | We use molecular quantum chemistry (DFT & wavefunction methods), often in the context of multiscale simulations, to study the electronic structure, spin states, spectroscopic/magnetic properties, and reactivity of transition metal complexes and metalloenzymes. The main software we use is ORCA. Applications include natural/artificial photosynthesis, bioinorganic chemistry, and solar fuels research. | Quantum chemistry, photosynthesis, bioinorganic chemistry, theoretical spectroscopy |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Papageorgiou Anastassios | University Of Turku (Turku Bioscience Centre) |
Finland | Life Sciences & Biotech | We study the structure and function of various proteins and enzymes using X-ray crystallography as the major technique. Our studies are complemented with biophysical techniques, mutagenesis studies and small-angle X-ray scattering. We use all main crystallographic programs as well as docking and structure prediction software. | Protein structure, X-ray crystallography, directed evolution, protein stability, ligand binding, drug design |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Papakyriakou Athanasios | Ncsr "demokritos" (Institute Of Biosciences & Applications) |
Greece | Life Sciences & Biotech | Structure-based design & synthesis of bioactive molecules and computational study of biomolecular structure & dynamics. We employ structure-based virtual screening of large molecular databases to discover novel hit-compounds and state-of-the-art molecular dynamics simulations to study the structural dynamics of biomolecules. | structure-based drug design, molecular dynamics, biomolecular interactions, RNA, metallo-enzyme, protein-protein interactions, peptides, medicinal chemistry, biophysical study |
• Senior reasearchers • Junior reasearchers • PhD students |
| Parkkila Seppo | Tampere University (Faculty Of Medicine And Health Technology) |
Finland | Life Sciences & Biotech | The multidisciplinary Tampere University is Finland’s second-largest university with over 20.000 students and 330 professors. The research team led by professor Seppo Parkkila focuses on an enzyme, called carbonic anhydrase, which is present in all living cells. The enzyme regulates pH homeostasis and it has also several other important functions which are in the core of the team´s research. | carbonic anhydrase, functional genomics, pH, physiology, molecular biology |
• Senior reasearchers |
| Pascolo Eric | Cineca (Hpc) |
Italy | Information & Communication Technologies | I help companies to innovate using cutting-edge technologies in simulation, AI and supercomputing. | hpc,ai,industrial workload, container, industry 4.0, | • Other |
| Patzschke Michael | Helmholtz-Zentrum Dresden-Rossendorf (Institute For Resource Ecology) |
Germany | Chemistry | We perform dft and multi-reference calculations to elucidate the electronic structure of actinide compounds. Calculated electronic densities are then used to perform QTAIM analysis. We are looking at spectroscopical parameters like NMR, XAS and TRLFS. We also do QM/MM type calculations on actinide-peptide systems. Programs in use: Turbomole, Orca, ADF, DIRAC, ReSpect, OpenMolcas | computational chemistry, relativistic effects, multi-reference calculations, QTAIM |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Pearson John | University Of Edinburgh (School Of Mathematics) |
United Kingdom | Mathematics | Numerical solution of huge-scale PDEs and optimization problems, including parallelizable linear algebra techniques. Applications to scientific applications such as fluid flow control, chemical and biological processes, and imaging. | Partial differential equations, Huge-scale optimization, Parallelizable linear algebra |
• Senior reasearchers • Junior reasearchers • PhD students |
| Pentikäinen Olli | University Of Turku (Institute Of Biomedicine) |
Finland | Life Sciences & Biotech | Development and usage of software in computer-aided drug discovery. | Docking, pharmacophore, molecular dynamics, drug discovery |
• Senior reasearchers • PhD students |
| Perez-Sanchez Horacio | Universidad Católica De Murcia (Ucam) (Computer Engineering Department) |
Spain | Engineering & Technology | Our research (http://bio-hpc.eu) deals with the development and implementation of advanced structural bioinformatics methodologies on High Performance Computing (HPC) architectures, and its application to the discovery and optimization of bioactive compounds in several contexts such as pharmacology, agrochemicals, biocides, food industry, etc. | Biomolecular complexes, 3D structure, docking, molecular modelling, bioinformatics, Molecular Dynamics |
• Senior reasearchers • Junior reasearchers • PhD students |
| Piccinin Simone | Consiglio Nazionale Delle Ricerche (Istituto Officina Dei Materiali) |
Italy | The focus of our research is first-principles (DFT) modeling of materials and processes for catalysis, including metal and oxide surfaces, and solid/liquid interfaces. The techniques we apply are total energy calculations, molecular dynamics, methods to locate transition states, methods to explore the free energy surface, kinetic Monte Carlo. The DFT codes we use are Quantum Espresso and CP2K. | Catalysis, photocatalysis, solid/liquid interfaces, DFT, molecular dynamics, kinetic Monte Carlo |
• Senior reasearchers • Junior reasearchers • PhD students |
|
| Pietropaolo Adriana | Università Degli Studi Magna Graecia Di Catanzaro (Scienze Della Salute) |
Italy | Chemistry | Our research is focused on the design of molecular switch upon irradiation, small ligand binding or coordination with metals. We extensively use Metadynamics-based algorithms, Parallel Tempering, Free-Energy Perturbation Theory and Molecular Dynamics within GROMACS or NAMD codes. The interaction between light and switchable molecules is simulated at the TD-DFT level, within the Gaussian package. |
Free-energy, Simulations, Molecular Dynamics, Metadynamics, chirality, self-assembling, polymers, switch |
• Senior reasearchers • Junior reasearchers • PhD students |
| Pino David | Upc (Applied Physics) |
Spain | Physics | My research focus on two different aspects: - Entrainment processes in the convective boundary layer and their influence in the budget of some pollutants. - Atmospheric processes leading to the occurrence of historical floods. Regarding the models I use from mixed-layer models, to Large-Eddy simulations and mesoscale models (WRF) |
convective boundary layer, entrainment processes, CO2 budget |
• Junior reasearchers • Master students • PhD students |
| Porth Oliver | Anton Pannekoek Institute For Astronomy (Fnwi) |
Netherlands | Physics | I have a keen interest in dynamics of astrophysical plasma from solar- and space plasma over accretion and jet formation to (general) relativistic dynamics. I am also author of the black hole accretion code (www.bhac.science). | Computational fluid dynamics, numerical relativity, black hole accretion, magnetohydrodynamics |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Pringle Gavin | Universty Of Edinburgh (Epcc) |
United Kingdom | Information & Communication Technologies | Over 20 years experience as an HPC Consultant, with a wide experience of many applications employing many systems experience, and particular expertise in parallel particle mesh methods and a background in turbulent flows. | MPI, CFD, astrophyics, N-body, maths |
• Senior reasearchers • Junior reasearchers • PhD students • Other |
| Procacci Piero | University Of Florence (Department Of Chemistry) |
Italy | Chemistry | Molecular dynamics (MD) applications to drug design. Non-equilibrium steered MD. Application of the Crooks and Jarzynsky theorems in computational biology. Free Energy Perturbation. Predictions of solvation energies, partition coefficients and absolute binding free energies of drug-receptor systems using massively parallel hybrid MD codes (gromacs, ORAC). |
Molecular Dynamics simulations, In Silico Drug design, Free energy perturbation, Fast switching, binding free energy, nonequilibrium, Crooks Theorem |
• Senior reasearchers • Junior reasearchers • PhD students |
| Provata Astero | National Center For Sientific Research "demokritos" (Statistical Mechanics And Dynamical Systems Lab.) |
Greece | Physics | Synchronization phenomena and chimera states in networks of coupled oscillators (neurons), using systems of nonlinear partial differential equations. Nodes are characterized by nonlinear dynamics (Integrate-and-Fire, FitzHugh Nagumo, Van der Pol dynamics). The networks consist of a large number of nodes with complex connectivity. Applications mainly (not exclusively) concern the brain dynamics. | Synchronization phenomena, Neuron networks, Brain Dynamics, Chimera States, Nonlinear Dynamics, Complex Networks |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Pruneda Miguel Alonso | Icn2 (Theory And Simulation Group) |
Spain | Material Sciences | Our research is on development of new methods to describe electronic properties of nanostructures, and their implementation in efficient computational codes. Our group is one of the core developers of SIESTA, and is part of the MaX-CoE (www.max-centre.eu). Recently, we have worked with multifunctional oxides, 2D materials and their interfaces, complex magnetic systems, CDW, SDW, etc. | DFT, DFPT, TDDFT, multifunctional materials, nanotechnology, hight-throughput and high-performance computing. |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Pursiainen Sampsa | Tampere University (Computing Sciences) |
Finland | Mathematics | My research concentrates on advancing the mathematical and computational methodology in the imaging applications of life and geosciences, where highly advanced technological applications often comprise incomplete data and scarce a priori information leading to ill-posed inverse problems. | Applied Mathematics, Inverse Problems, Full Wavefield Inversion, Life and Geosciences, Astrophysics |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Quadrio Maurizio | Politecnico Di Milano (Scienze E Tecnologie Aerospaziali) |
Italy | Engineering & Technology | Direct Numerical Simulation of wall turbulence, flow control for drag reduction Numerical simulation (DNS, either proprietary code and OpenFOAM) of the flow in the human nose, machine learning techniques for a decision support system to support ENT surgeons |
turbulence, CFD, machine learning, biological fluid dynamics |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Rago Antonio | University Of Plymouth (School Of Engineering Computing And Mathematics) |
United Kingdom | Physics | Monte-Carlo simulations of discretised quantum field theories. Main topics of research are: 1) Precision QCD. 2) BSM strong dynamics. 3) Algorithmic development. |
QCD, strong BSM, lattice, algorithm, HPC |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Rampino Sergio | Scuola Normale Superiore (Faculty Of Sciences) |
Italy | Chemistry | We develop computational methods and tools for modelling central concepts in chemistry such as chemical reactions and chemical bonding with applications in a broad range of contexts from astrochemistry to catalysis. | Reaction dynamics and kinetics; Astrochemistry; Electronic structure; Chemical bonding; Coordination chemistry; Organometallic complexes; Virtual reality |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Rantala Tapio | Tampere University (Physics) |
Finland | Physics | Development and application of first-principles methods for electronic structure calculations. Presently, we work on development of path integral and quantum Monte Carlo approaches, in particular. Applications are directed to light–matter interaction. See http://orcid.org/0000-0001-8581-502X and https://tuni.fi/EST/ | first-principles, ab initio, electronic structure, path integral, quantum Monte Carlo, QMC, light–matter interaction |
• Senior reasearchers • Junior reasearchers • PhD students |
| Reale Fabio | Università Degli Studi Di Palermo (Fisica E Chimica) |
Italy | We perform MHD modeling of astrophysical plasmas. I am interested in modeling plasma confined in magnetic channels of the solar and stellar coronae (coronal loops), with particular attention to impulsive phenomena, like flares and eruptions. We extensively use 3D MHD codes. | MHD, astrophysics, solar corona, stellar coronae, flares |
• Junior reasearchers • Master students • PhD students |
|
| Reuter Karsten | Technical University Of Munich (Lehrstuhl Für Theoretische Chemie) |
Germany | Chemistry | First-principles multiscale modeling for energy conversion systems: electronic structure theory (DFT, codes like FHI-aims or QuantumEspresso), molecular modeling and force field development (codes like LAMMPS), statistical mechanical simulations (notably kinetic Monte Carlo simulations with the in-house code kmos) and fluid dynamical simulations (using OpenFOAM/CatalyticFOAM). | Multiscale Modeling, DFT, Polarizable Force Fields, kinetic Monte Carlo, CFD, Catalysis, Solid-State Batteries, Organic PV, Energy Conversion |
• Senior reasearchers • Junior reasearchers • PhD students |
| Rico Gallego Juan Antonio | University Of Extremadura (Computer System Engineering And Telematics) |
Spain | Information & Communication Technologies | I am interested in the field of High Performance Computing and parallel computing. In my research group, we work with Heterogeneous platforms for running applications, performance of scientific applications and communications, MPI applications, distributed/parallel training of deep neural networks, and communication and computation performance modeling. | Heterogeneous High Performance Computing, Deep Learning, Distributed Learning, Communication Performance Models. |
• Senior reasearchers • Junior reasearchers • PhD students |
| Riedel Morris | Juelich Supercomputing Centre - Research Centre Juelich (Federated Systems And Data) |
Germany | Engineering & Technology | Prof. Dr. – Ing. Morris Riedel (see: www.morrisriedel.de) is an Associate Professor at the School of Engineering and Natural Sciences of the University of Iceland. He works in parallel computing since 15 years at the Juelich Supercomputing Centre of Forschungszentrum Juelich in Germany. At this institute, he is the head of the research group ‘High Productivity Data Processing’. | machine learning, deep learning, high performance computing, high throughput computing, cloud computing |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Rossi Matteo | University Of Turku (Physics And Astronomy) |
Finland | Physics | I work on different problems in quantum information theory, such as quantum metrology, theory of open quantum systems, quantum walks. I have a strong numerical background and extensive knowledge of programming languages like Python, Julia, Fortran. | quantum metrology, open quantum systems, quantum walks |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Rossi Riccardo | Upc/cimne (Deca) |
Spain | Engineering & Technology | Associate professor (Prof. Agregat) at the UPC, BarcelonaTech and a Full Research Professor at CIMNE. I am one of the main developers of the Kratos Multiphysics platoform , an open source FEM code. Kratos has an HPC infrastructure which was used in many HPC projects, including NUMEXAS and EXAQUTE |
CFD, CSD, HPC, Multiphysics, coupled problems |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Rozzi Carlo Andrea | Consiglio Nazionale Delle Ricerche (Istituto Nanoscienze) |
Italy | Physics | Theory and simulation of ultrafast charge and nuclear dynamics in light-harvesting molecules and nanostructures. Main code: octopus. | TDDFT, ultrafast, light-harvesting |
• Senior reasearchers • Junior reasearchers |
| Rubio Angel | University Of The Basque Country Upv/ehu (Nanobio Spectroscopy Group And Etsf Centre For Scientific Development) |
Spain | Physics | Our research makes use of (TD)DFT for a description of materials: (1) describe strongly correlated systems in the context of transport (charge, spin, and heat) with many-body techniques (DMFT), steady-state DFT or DFT+qCKT, (2) describe the interaction of electrons with quantized electromagnetic fields by further development of QED-DFT. Codes: OCTOPUS (developers), Yambo, Smeagol, ANT. | DFT, TDDFT, Theoretical Spectroscopy, Transport, Strong Correlated Systems, Many Body Theory, Quantum Electrodynamics (QED) |
• Senior reasearchers • Junior reasearchers • PhD students |
| Rubio-Martinez Jaime | Facultad De Quimica . Ub (Quimica Fisica) |
Spain | Life Sciences & Biotech | We are focused on the Drug Design process. Different Molecular Modeling techniques as Molecular Dynamics, Docking or Enhanced sampling methods are used to study protein-protein or protein-ligand systems with the ultimate goal of obtaining dugs. | Computational Chemistry, Drug Design, Enhanced sampling techniques, Molecular Dynamics, Docking, Fragment Based Drug Design |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Ruffert Maximilian | University Of Edinburgh (School Of Mathematics) |
United Kingdom | Mathematics | Numerical hydrodynamic simulations of merging neutron stars and black holes, intra-cluster gas of clusters of galaxies, proto-stellar and proto-planetary disks, Bondi-Hoyle-Lyttleton accretion | numerical simulation, astrophysics, compact binaries |
• Senior reasearchers |
| Ruggieri Paolo | University Of Bologna (Department Of Physics And Astronomy (Difa)) |
Italy | Earth Sciences & Environment | I study climate variability and predictability using general circulation models | Atmospheric dynamics, atmospheric physics, Climate variability, Climate predictions |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Rummukainen Kari | University Of Helsinki (Department Of Physics) |
Finland | Physics | I study theories of elementary particle physics (quantum field theories) using numerical lattice simulations. The applications include quantum field theories, including lattice QCD, phase transitions in the early Universe and the generation of gravitational waves. The software we use has been developed in-house, and is typically massively parallel and can use gpgpu computing. | lattice field theory, lattice QCD, cosmology, parallel computing |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Rurali Riccardo | Csic (Icmab) |
Spain | Material Sciences | Nanoscale thermal transport with ab inito methods (solution of the Boltzmann Transport Equation) or equilibrium and nonequilibrium molecular dynamics. Structural and electronic properties of semiconducting nanostructures and 2D materials with ab initio methods. |
phonons; nanowires; DFT; molecular dyanmics; thermal transport |
• Senior reasearchers • Junior reasearchers • PhD students |
| Ryan Sinéad | Trinity College Dublin (Mathematics) |
Ireland | Physics | My research focus is particle physics and Monte Carlo simulations of quantum chromodynamics, the theory of the strong nuclear force in an approach called Lattice QCD. A particular interest is the physics of heavy quark systems at zero and finite temperature. | Lattice QCD, hadron spectroscopy, heavy quarks, quark gluon plasma |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Rönkkö Jami | Iqm Quantum Computers (-) |
Finland | Physics | IQM is the European leader in superconducting quantum computers. We build quantum computers for research laboratories and HPC centers. For industrial customers, we deliver quantum advantage through unique co-design approach. We utilize various simulators (MW circuits, FEM models, open quantum systems) to help guide our hardware development. For quantum algorithm simulations we use Atos QLM. |
quantum, computing, modelling, microwave circuits, open quantum systems, FEM, quantum algorithms, |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Sahai Michelle | University Of Roehampton (Life Sciences) |
United Kingdom | Chemistry | We use computational approaches to understand the molecular mechanisms of biological processes, especially membrane proteins and their interactions with small molecules like drugs of abuse. We utilise advanced technologies in molecular modelling (MODELLER, GLIDE, Schrödinger Suite) to perform analyses based on MD simulations (Gromacs, Amber, NAMD). | Computational Chemistry, ab initio calculations, DFT, molecular dynamics, free-energy, homology modelling, molecular docking, protein-ligand interactions, membrane protein, biophysics, deep learning |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Salvador Sedano Pedro | Universitat De Girona (Institut De Química Computaiconal I Catalisis) |
Spain | Chemistry | We mainly develop and apply new tools for extracting chemical information from real-space wavefunction analysis. We’ve developed fuzzy atom-based populations, energy decomposition, local spins or oxidation states, among other tools. We implement our developments in our in-house code (APOST3D) which we interface to common electronic structure packages such as Gaussian, ORCA or pySCF. |
wavefunction analysis, local spin, energy decomposition, real-space analysis, code development |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Sanchez Goar | Irish Centre For High-End Computing (Irish Centre For High-End Computing) |
Ireland | Chemistry | Working on computational chemistry problems, focused on the applications of non-covalent interactions to medicinal chemistry, drug design and anion transporters. | non-covalent interactions, DFT, halogen bonds, hydrogen bonds, computational chemistry |
• Senior reasearchers • Junior reasearchers |
| Sastre German | Instituto De Tecnología Química (Research In Computational And Theoretical Chemistry) |
Spain | Chemistry | Scientific background: • Programming languajes: FORTRAN, C, awk, Perl. • Operating systems: Linux. • Software: GULP, LAMMPS, DL_POLY, Gaussian, VASP, QuantumEspresso. Research topics: • Methods: molecular dynamics, atomistic forcefields, density functional theory. • Materials: zeolites, microporous and mesoporous materials |
microporous materials; zeolites; metal-organic frameworks; catalysis and separations; membranes |
• Master students • PhD students |
| Sayós Ramón | Institut De Química Teòrica I Computacional (Departament De Ciència De Materials I Química Física (Universitat De Barcelona)) |
Spain | Chemistry | Our research focuses on theoretical and computational studies of different chemical processes that may have an industrial relevance. We use DFT method along with Molecular Dynamics, Gran Canonic Monte Carlo, kinetic Monte Carlo, etc. Some examples: Capture and separation of gases, Oil/water wettability on porous rocks, Heterogeneous reactions,.. Software codes: VASP, LAMMPS, ZACROS,... |
kinetic Monte Carlo, heterogeneous Catalysis, DFT calculations, molecular dynamics, computational chemistry |
• Junior reasearchers • Master students • PhD students • Other |
| Schaller Matthieu | Leiden University (Leiden Observatory) |
Netherlands | Physics | I am the lead -developer of the open-source cosmological galaxy-formation code SWIFT. My research focuses on developing scalable solutions for n-body and mesh-free hydrodynamic techniques. This covers the core algorithms (e.g. asynchronous communications and task-based parallelism) as well as a detailed understanding of the physics and numerical techniques used in cosmology and galaxy formation | Astrophysics, cosmology, galaxy formation, fluid dynamics, n-body, planet formation |
• Senior reasearchers • Junior reasearchers • PhD students • Other |
| Schlatter Philipp | Kth - Royal Institute Of Technology (Department Of Mechanics, Flow Center) |
Sweden | Engineering & Technology | - simulations of turbulence - simulations of flow stability and transition - HPC methods, including adaptive meshes, high-order methods, inflow/outflow conditions etc. - Direct and large-eddy simulation |
large-scale simulations, DNS, LES, high-order methods |
• Senior reasearchers • Junior reasearchers • PhD students |
| Schlichting Soeren | Theoretische Physik (Universität Bielefeld) |
Germany | Physics | We specialize in real-time simulations of Quantum Field Theories with applications to the dynamical description of the early time dynamics of high-energy heavy-Ion collisions | Non-equilibrium QFT; High-energy Heavy-Ion Collisions |
• Senior reasearchers • Junior reasearchers • PhD students |
| Schoen Christian | Max-Planck Institute For Solid State Research () |
Germany | Physics | Method development for the study of complex energy landscapes in chemistry, physics and computer science; Optimal control problems; Structure prediction in chemical systems (solids , molecules, surfaces); Modeling of properties and evolution of chemical systems; Software: G42+ (for global energy landscape exploration); CRYSTAL; VASP; QE, Gaussian; in-house MD-code; GULP; AMBER; DeMonNano | Method development, Energy landscapes, Ab initio calculations, MD-simulations, Phenomenological modeling |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Sgallari Fiorella | Università Degli Studi Di Bologna (Matematica) |
Italy | Mathematics | Inverse Problems and Image Processing : Regularization Methods for Large Linear Discrete Ill-posed Problems PDEs Models and Methods for image and Image Sequences Processing Image Segmentation Image Interpolation and Zooming Image Deblurring Medical Image Processing Models and numerical methods for Engineering Problems |
Inverse Problems, Image Processing, Numerical Analysis |
• Senior reasearchers • Junior reasearchers • PhD students |
| Sharapa Dmitry | Karlsruher Institute Of Technology (Kit) (Institute Of Catalysis Research And Technology (Ikft)) |
Germany | Chemistry | Computational catalysis on metals, metal-oxides and MOFs. Active usage of periodic and nonperiodic DFT: VASP, ORCA, Turbomole Interest in multiconfigurational methods, DLPNO-CCSD(T), Polycyclic aromatic hydrocarbons. |
Heterogeneous catalysis, VASP |
• Senior reasearchers • Junior reasearchers • PhD students |
| Shluger Alex | University College London (Physics And Astronomy) |
United Kingdom | Physics | We develop and apply computational methods for calculations of defect related processes in solids and at interfaces and grain boundaries. We study mechanisms of electronic and ionic processes in insulators and semiconductors and model adsorption of organic molecules and mechanisms of formation of molecular super-structures at insulating surfaces (using CP2K, CASTEP, VASP, GUESS, LAMMPS, GULP). | insulators, metal/insulator interfaces, surfaces, defects, adsorption, imaging |
• Senior reasearchers • Junior reasearchers • PhD students |
| Shukla Nitin | Cineca (Scai) |
Italy | Physics | I have a solid background in plasma physics, astrophysics, massively parallel kinetic simulations, laser-matter interactions, and High Energy Density Physics. My activities combine theoretical and high-performance computing to address the outstanding interdisciplinary question. | Computational plasma physics | • Other |
| Simitev Radostin | University Of Glasgow (School Of Mathematics And Statistics) |
United Kingdom | Mathematics | 1) Numerical Simulations of Stellar and Planetary Dynamos. Geophysical and Astrophysical Magnetohydrodynamics. High-performance numerical codes for convection and dynamo action in rotating spheres and shells, e.g. https://doi.org/10.5281/zenodo.1311203 and related. 2) Cardiac electrophysiology. |
Numerical Simulations of Stellar and Planetary Dynamos. Geophysical and Astrophysical Magnetohydrodynamics. Cardiac Electrophysiology. |
• Senior reasearchers • Junior reasearchers • PhD students |
| Simula Silvano | Istituto Nazionale Di Fisica Nucleare (Sezione Di Roma Tre) |
Italy | Physics | QCD and QCD+QED simulations on the lattice for application to the phenomenology of flavor physics in order to test the Standard Model of particle physics and for searching New Physics effects. The activity includes large-scale simulations on supercomputing facilities with appropriate software for multinode architectures. |
large-scale simulations on the lattice; flavor physics |
• Junior reasearchers • PhD students |
| Solans-Monfort Xavier | Universitat Autònoma De Barcelona (Química) |
Spain | Chemistry | Modeling of chemical reactions for sustainable energy conversion involving either metallic or metal oxide surfaces and nanoparticles or single site heterogeneous catalysts. The DFT codes used in our group are VASP, CP2K and CRYSTAL for the periodic calculations and Gaussian package for the molecular systems. We develop a computational tool for nanoparticle model construction. | Computational Chemistry, Catalysis, Material Science, DFT, Sustainable Energy, OER, CO2 conversion |
• Senior reasearchers • Junior reasearchers • PhD students • Other |
| Solà Puig Miquel | Institute Of Computational Chemistry And Catalysis (Chemistry) |
Spain | Chemistry | We perform quantum mechanical calculations to unravel organic (mainly fullerene chemistry) and organometallic reaction mechanisms and to analyze electron delocalization (in particular, aromaticity) in molecules. Programs: Gaussian 16, ADF 2019, ESI-3D, AIMall |
reaction mechanisms, electron delocalization, aromaticity, fullerenes, endohedral metallofullerenes, nanotubes, density functional theory |
• Senior reasearchers • Junior reasearchers • PhD students |
| Solé-Casals Jordi | University Of Vic - Central University Of Catalonia (Department Of Engineering) |
Spain | Engineering & Technology | We develop machine learning / deep learning models for the early diagnosis of diseases. For example, we study the connectivity analysis of complex networks, with application to the processing of biomedical data (EEG, MRI/fMRI, etc.). We work primarily with Matlab/Python/R. Check our webpage here: https://mon.uvic.cat/data-signal-processing/ |
Deep learning, artificial intelligence, graph theory, complex networks, biomedical signal processing, image processing |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Sorella Sandro | Scuola Internazionale Superiore Di Studi Avanzati (Physics) |
Italy | Physics | I have developed several efficient algorithms for the ground state of correlated systems, starting from the auxiliary field quantum Monte Carlo, to stochastic optimization methods for variational Monte Carlo, the alleviation of the so called ''fermion sign problem'' and the use of machine learning technique for the simulation of materials properties. Codes developed in TurboRVB (see web page). | quantum Monte Carlo, machine learning, strongly correlated systems |
• Senior reasearchers |
| Soudris Dimitrios | National Technical University Of Athens (9 Iroon Polytechneiou, Zographou) |
Greece | Engineering & Technology | Dr. Dimitrios Soudris received his diploma and PhD in Electrical Engineering from the Univ. of Patras in 1987 and 1992, respectively. Currently, he works as a Full Professor in the School of ECE, National Technical Univ. of Athens. He has published more than 500 papers. He was/is involved in numerous projects (>60) funded by EU, ENIAC-JU, ESA, and the European and Greek Industry. | Hardware & Software Design of Embedded Systems, FPGAs, Design of Hardware Accelerators for Data Centers, Space and Cloud Applications Edge Computing, Low Power Design |
• Senior reasearchers |
| Spiga Filippo | Arm Ltd (Research) |
United Kingdom | Information & Communication Technologies | Arm Research works closely with academia and industry, supporting innovative research globally by providing access to industry-standard IP, tools, design flows, and expertise. The Software and Large Scale Systems group works on High Performance Computing and High Performance Data Analytics. The team is involved in Eu CoE Materials design at the Exascale (MaX) working on HW/SW co-design. | HPC, HPDA, Edge Computing, Graph Analytics, co-design, performance modelling, architecture simulation, computational science |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Spigler Giacomo | Tilburg University (Cognitive Science And Artificial Intelligence) |
Netherlands | Information & Communication Technologies | I am interested in using HPC for a variety of projects in artificial intelligence and deep learning at scale, and in particular in sim2real transfer of policies learnt in simulation for use in real-world robots. | Deep Reinforcement Learning, Sim2Real and DRL for Robotics, Meta-learning, Continual Learning |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Spigler Renato | Roma Tre University (Mathematics And Physics) |
Italy | Mathematics | Long ago, I conceived a ''probabilistic domain decomposition method'' to solve partial differential equations (PDEs). Francisco Bernal and Jorge Moron, visited to develop this method. They are more expert than me with software, hence we exploited our complementary skills. I set up a rather general method of preconditioning may be useful to solve iteratively linear algebraic systems and even PDEs. | probabilistic domain decomposition, preconditioning, M matrices, partial differential equations |
• Junior reasearchers • Master students • PhD students |
| Stepniewski Tomasz | Imim (Department Of Health And Experimental Studies) |
Spain | Life Sciences & Biotech | I use techniques such as molecular dynamics simulations, docking as well homology modelling to better understand the functionality and pharmacology of G protein-coupled receptors, and their contact partners | molecular dynamics, docking, GPCR, pharmacology, screening |
• Master students |
| Steuwer Michel | University Of Glasgow (School Of Computing Science) |
United Kingdom | Information & Communication Technologies | I work in Programming Languages and Compilation at the University of Glasgow. My research aims to simplify the programming of parallel hardware while achieving high performance and efficiency. In the Lift project (lift-project.org) we research a performance portable programming language, allowing software to be written once and automatically be optimised for different hardware devices. | GPU programming, Compilation, Parallel Patterns, Parallel Programming, Functional Languages, Lift |
• Senior reasearchers |
| Stroppa Alessandro | Consiglio Nazionale Delle Ricerche (Spin) |
Italy | Material Sciences | I use DFT calculations, model Hamiltonian and symmetry analysis, for studying materials properties of 2D and 3D systems. I study hybrid organic-inorganic materials, such as metal-organic frameworks and perovskite halides. I use VASP, Exciting, Espresso, Yambo, BCS tools and ISODISTORT. Please see: https://publons.com/researcher/2833600/alessandro-stroppa | DFT - hybrid organic-inorganic perovskites - ferroelectric and magnetic materials - multiferroics - photovoltaic materials - Second Harmonic Generation- 2D ferroelectric and magnetic materials. |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Strydis Christos | Erasmus Medical Center (Neuroscience) |
Netherlands | Engineering & Technology | The Computer Engineering Laboratory (CEL) is a multi-disciplinary laboratory located in the Neuroscience Department of the Erasmus Medical Center, Rotterdam, spanning a broad spectrum of research topics: high-performance brain simulation, functional-ultrasound brain imaging and novel implant design approaches. For more details, look at: https://neuro.nl/research/strydis. | brain simulation, high-performance computing, heterogeneous accelerator, FPGA, GPU, manycore, Cloud, Fog, functional ultrasound, security, privacy, fault tolerance |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Strydis Christos | Neurasmus Bv (R&d) |
Netherlands | Engineering & Technology | Neurasmus BV is an R&D company of the Neuroscience Department of the Erasmus MC, Rotterdam. The company valorizes novel prototypes originating in the various labs of the department and focuses on advancing brain research by bringing together diverse disciplines and skills, ranging from electrical, computer and mechanical engineering, to biology, psychology and industrial design. | brain simulation, high-performance computing, heterogeneous accelerator, FPGA, GPU, manycore, Cloud, Fog, functional ultrasound, eyeblink conditioning, whisker tracking |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Su Jialin | Loughborough University (Department Of Aeronautical And Automotive Engineering) |
United Kingdom | Engineering & Technology | We are active in research related to computational fluid dynamics and theoretical fluid mechanics. The solvers used currently are Star-CCM+, OpenFOAM and Nektar++. In addition to applied CFD, we are particularly interested in development of CFD methods for multi-phase flow, combustion, heat transfer and aeroacoustics, which also includes high-order methods and turbulence modelling. | Combustion, high-order method, multi-phase flow, stability analysis, reduced-order models |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Swart Marcel | Universitat De Girona (Institut De Quimica Computacional) |
Spain | Chemistry | He works mainly on transition-metal complexes, the spin states involved, and the effect this has on reactivity, selectivity, chemical bonding and spectroscopy. For this he developed spin-state consistent density functional (SSB-D, S12g), his own software (QUILD, DRF90) and contributions in general purpose software (ADF, NWCHEM). | Density Functional Theory, polarizable force fields, bioinorganic and organic chemistry, multi-level (QM/MM or QM/QM) approaches, molecular simulations |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Sánchez-Portal Daniel | Centro De Física De Materiales Csic-Upv/ehu And Materials Physics Center Mpc-Berc (Chemical Physics Of Complex Materials) |
Spain | Physics | Our group studies the electronic structure and the electronic response of solids and nanostructured materials. We are one of the developers of the SIESTA code, capable of performing DFT and real-time TDDFT simulations for large systems. Recently we have developed a new tool (PySCF-NAO) to compute linear optical response at the TDDFT level of large aggregates starting from ground-state SIESTA runs. | DFT, TDDFT, RT-TDDFT, nanoplasmonics, optical properties, 2D materials, stopping, swift ions, surfaces |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Thallmair Sebastian | Frankfurt Institute For Advanced Studies (Life Sciences) |
Germany | Chemistry | We use atomistic and coarse-grained (CG) molecular dynamics (MD) simulations (GROMACS, MDAnalysis) to investigate biological systems such as proteins and lipid membranes. Our research focuses on protein-ligand binding, conformational changes in proteins, photosynthetic proteins, and light-induced processes in molecules. We are also involved in the development of the CG Martini force field. | MD simulations, coarse-grained, Martini, photosynthesis, medicinal chemistry, lipid membranes |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Theuns Tom | Institute For Computational Cosmology, Durham University (Physics) |
United Kingdom | Physics | Cosmological simulations of galaxy formation, using Gadget and Swift | astrophysics - galaxy formation |
• Senior reasearchers • Junior reasearchers • PhD students |
| Thibault Pierre | University Of Trieste (Physics) |
Italy | Physics | Funded by the CoG ERC project S-BaXIT (Scattering-Based X-ray Imaging and Tomography). We develop and apply scattering-aware imaging modalities - ptychography and speckle-based X-ray imaging - that can reveal features that could not be seen before. The favorite strategy is to exploit “measurement diversity”, which requires advanced algorithmic solutions to extract information from datasets. | ptychography, tomography, X-ray imaging, phase retrieval |
• Senior reasearchers • Junior reasearchers • PhD students |
| Tiana Davide | University College Cork (Chemistry) |
Ireland | Chemistry | I am leading the Cork Computational Chemistry and Programming (CCCP) based at the School of Chemistry. Our research exploits high-performance computers to simulate and solve chemical problems. Our research spreads from fundamental to pure applications. I work with the following software: CP2k, Gaussian, Gamess-US, Quantum-Espresso. |
Computational Chemistry, Organometallics, Chemical Interactions, Catalysis, MOFs, Drug-design and pharma, Materials chemistry |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Timon Vicente | Institute For The Structure Of Matter Iem-Csic (Molecular Physics) |
Spain | Material Sciences | Expert in modelling at atomistic level to study physical and chemical properties of minerals and semiconductor materials, bulk and surfaces towards the use of DFT codes such us CASTEP and SIESTA in parallel environments. | DFT, minerals, semiconductor, CASTEP, SIESTA |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Todorovic Milica | University Of Turku (Mechanical And Materials Engineering) |
Finland | Material Sciences | I use first principles calculations to study the structure and properties at surfaces and interfaces. I specialise in organic/inorganic interfaces and complex oxide surfaces, AFM and STM simulations. I also develop artificial intelligence tools for materials science and am particularly interested in active learning and dataset curation. | electronic structure simulations, surface science, physical chemistry, organic adsorbates, SPM simulations, Bayesian optimization, GPR, KRR, NNs, VAEs |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Toonen Silvia | University Of Amsterdam (Anton Pannekoek Institute & Grappa) |
Netherlands | Physics | Assistant professor interested in the formation and evolution of stellar systems, such as binaries and triples and model their evolution with a computational and theoretical approach. How do they evolve? And how do they end their lives? What are the properties of their energetic, explosive or transient outcomes such as supernovae or gravitational wave sources? | stars, binaries, multiples, populations, transients, high-energy, supernova, gravitational waves |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Torras Juan | Universitat Politècnica De Catalunya (Department Of Chemical Engineering) |
Spain | Chemistry | Program development and applications of the PUPIL software based on QM/MM-MD approach. Modeling of polymers, biopolymers and biomolecules. | QM/MM, PUPIL, Molecular dynamics, polymers, biomolecules |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Toschi Federico | Eindhoven University Of Technology (Department Of Mathematics And Computer Science) |
Netherlands | Mathematics | Multi-scale problems at the crossroad between statistical physics, fluid mechanics, soft condensed matter and bio-physics. Fluid dynamics turbulence; lagrangian turbulence; thermal convection; complex fluids; soft condensed matter; active matter; crowd dynamics; scientific computing and Lattice Boltzmann methods. Numerical methods for large-scale, massively parallel, numerical simulations. | Turbulence, Lagrangian turbulence, Multiphase flows, Complex fluids, Lattice Boltzmann methods, crowd dynamics. |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Tranca Ionut | Eindhoven University Of Technology (Department Of Mechanical Engineering, Section Energy Technology) |
Netherlands | Material Sciences | I work in the field of Computational Chemistry/Physics. I investigate: - surfaces and other 2D materials (e.g. graphene, membranes) and their interaction with atoms and molecules for applications in catalysis, separation, sensors, etc. - porous materials (zeolites, MOFs, COFs, perovskites) and their applications in catalysis and storage (hydrogen storage, heat storage). |
Multi-scale modelling, Ab-initio calculations, DFT, TD-DFT, MD, ReaxFF, Electronic structure analysis, Chemical Bonding theory, Reactivity mechanisms, Excited states, VASP, Gaussian, ADF |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Tuovinen Riku | University Of Turku (Department Of Physics And Astronomy) |
Finland | Physics | Proprietary and versatile codes for many-body quantum phenomena out of equilibrium are developed and applied. E.g. ultrafast-switching quantum transport in nanosystems is investigated. The innovation lies within the generality of the formulation; strong fields, many-body correlations, and transient effects are simultaneously taken into consideration in terms of the nonequilibrium Green's function. | Nonequilibrium Green's functions, time-resolved quantum transport, many-body correlations |
• Senior reasearchers • Junior reasearchers |
| Tzeli Demeter | National And Kapodistrian University Of Athens (Department Of Chemistry) |
Greece | Chemistry | Our Computational & Theoretical Chemistry Group focus on:- Accurate MRCI and CCSD(T) calculations on small molecules - Supramolecular systems, encapsulated complexes - Organic reactions - Solid state, adsorption of molecules on surfaces - Magnetic nanostructures - Molecular logic gates, photoinduced charge transfer processes. Codes: MOLPRO, GAUSSIAN, MOLCAS, ORCA, TURBOMOLE, VASP, SIESTA. | Computational Chemistry, Ab initio calculations, DFT, transition metals, Supramolecular systems, Encapsulated molecular systems, Molecular logic gates, Molecular sensors, Organic reactions |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Uhrig Peter | English Linguistics (Fau Erlangen-Nürnberg) |
Germany | Humanities | I work on multimodal corpus linguistics, i.e. large collections of videos with texts. My experience covers both CPU and GPU processing, containerization and the use of messaging middleware to distribute workload across multiple HPC sites. | NLP, OpenPose, Forced Alignment, containerization, messaging middleware |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Ujaque Gregori | Universitat Autònoma De Barcelona (Unitat De Química Física, Dep. Química) |
Spain | Chemistry | We focus on the application of computational methods to understand and guide the generation of more efficient catalysts. We work on Homogeneous catalysis and we started a new line at the frontier of the modern catalysis based in supramolecular catalysts. Our work is based on quantum chemistry, but we also employ other methods as AIMD or MM and MD when they help us to tackle the chemical problems. | DFT, AIMD, MD, QM/MM-MD, Homogeneous Catalysis, Reaction Mechanisms, Host-Guest, Supramolecular Catalysis |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Uotila Petteri | University Of Helsinki (Institute Of Atmospheric And Earth System Research) |
Finland | Physics | I am a physical oceanographer with the research focus on polar oceans and their role in climate variability and predictability. To study these topics I use ocean climate models and analyse their output. | oceanography, hydrodynamics, climate variability and change, extreme events, numerical modelling |
• Senior reasearchers • Junior reasearchers • PhD students |
| Usoskin Ilya | University Of Oulu (Sodankylä Geophysical Observatory And Faculty Of Sciences) |
Finland | Earth Sciences & Environment | We study solar variability, solar-terrestrial relations and cosmic rays near Earth | cosmic rays, solar physics, atmospheric physics |
• Senior reasearchers |
| Utrera Gladys | Universitat Politècnica De Catalunya (Computer Architecture) |
Spain | Information & Communication Technologies | Parallel programming models, HPC, distributed computing, parallel runtimes, load balancing, job scheduling, task allocation, operating system noise, performance evaluations | Parallel programming models, HPC, distributed computing, parallel runtimes, load balancing, job and task scheduling, operating system noise |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Valencia Alfonso | Barcelona Supercomuting Center - Bsc (Life Sciences) |
Spain | Life Sciences & Biotech | Computational biologist applying computer science to solve biological problems. Focused on the analysis of large collections of genomic data, especially protein interaction networks applied to (epi)Genomics, Cancer Biology and Precision Medicine. ICREA Research Professor and Director of Life Sciences at the BSC. Head of the Spanish node of ELIXIR. | Bioinformatics, Computational Biology, Precision Medicine, Genomics, Text Mining, Cognitive Computing |
• Junior reasearchers • PhD students |
| Varsano Daniele | Consiglio Nazionale Delle Ricerche (Istituto Nanoscienze) |
Italy | Physics | My research interests are devoted to the methodological development of computational schemes for theoretical spectroscopies, and applications in nanostructures and low dimensional systems. I'm developer of the Yambo code, a many body perturbation theory code for the calculation of electronic and optical properties of materials. | Many body perturbation theory, Density functional theory, GW, Bethe Salpeter equation, excitonic insulator |
• Senior reasearchers • Junior reasearchers • PhD students |
| Vattulainen Ilpo | University Of Helsinki (Biological Physics Group, Department Of Physics) |
Finland | Physics | The team focuses on computational biological physics, with an aim to strengthen the understanding of biological processes to promote health. The research centers on lipids, membrane proteins, lipid transfer proteins, lipid-protein interactions, signaling, drugs, and glycoscience. The team focuses on high-gain projects coupled to experimental collaborations. The most used program is GROMACS. | Computational Science, Scientific Computing, Biophysics, Biological Physics, Soft Matter, Nanoscience |
• Senior reasearchers • Junior reasearchers • PhD students |
| Vella Flavio | University Of Trento (Engineering And Computer Science) |
Italy | Information & Communication Technologies | LACS research focuses on the modeling of complex systems, parallel algorithm design, and their analysis. Topics of interest include but are not limited to: HPC; scalable algorithms (e.g., graph algorithms); GPU Computing; systems for machine learning; performance modeling; parallelization techniques and data structures design. Parallel Programming Model for post Von Neumann architectures. | Parallel and Distributed Algorithms, GPU Computing, Graph Analytics, Systems for Machine Learning; Performance Modeling |
• Junior reasearchers • Master students • PhD students |
| Vergadou Niki | National Center For Scientific Research “Demokritos” (Institute Of Nanoscience And Nanotechnology) |
Greece | Material Sciences | Development and implementation of hierarchical methods and algorithms for the molecular simulation of materials at various length- and time-scales, the prediction of their properties and the investigation of the molecular mechanisms that are responsible for their macroscopic behavior. | molecular simulation, multi-scale modeling, molecular dynamics, Monte Carlo, coarse-graining, transition state theory, molecular modeling, polymers, ionic liquids, composite materials, membranes |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Villà I Freixa Jordi | Universitat De Vic (Basic Sciences) |
Spain | Chemistry | Our lab develops tools for biomolecular modelling and applies them, as long as standard software packages (Rosetta, Modeller, Gaussian, GAMESS, NAMD, GROMACs, etc) to study biomolecular processes including protein-protein interfaces and biocatalysis analysis and design. | enzyme catalysis, molecular simulations, protein-protein interactions, protein engineering |
• Senior reasearchers • Junior reasearchers • PhD students |
| Visscher Lucas | Vrije Universiteit Amsterdam (Faculty Of Sciences) |
Netherlands | Chemistry | Theoretical chemist developing and applying electronic structure methods for a wide variety of application. Developer of ADF and DIRAC. | relativistic coupled cluster methods, quantum computing, subsystem density functional theory |
• Senior reasearchers • Junior reasearchers • PhD students |
| Viñes Francesc | Universitat De Barcelona (Departament De Ciència De Materials I Química Física) |
Spain | Chemistry | I work on Computational Solid-State Catalysis, mainly Heterogeneous, but also Photo- and electrocatalysis, but also on C-based nanocompounds, with expertise inDFT calculations using VASP and FHI-AIMS codes, on transition metals (TM), TM carbides, oxides or sulfides, and MXenes as catalysts at realistic operando conditions. https://orcid.org/0000-0001-9987-8654 |
Heterogeneous catalysis, MXenes, Transition Metals, Transition Metal Carbides, Zinc Oxide, Photocatalysis, Electrocatalysis, Graphynes |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Volker Lindenstruth | Goethe University, Fias (Computer Science) |
Germany | Information & Communication Technologies | high performance computing in natural science and life science | green IT, algorithmic optimization, GPGPU programming, particle physics, bio informatics |
• Senior reasearchers |
| Vuorinen Ville | Aalto University (Mechanical Engineering, Energy Conversion) |
Finland | Energy | We work on CFD methods, in particular large-eddy simulation (LES) in the energy field. Ongoing research includes heat transfer, spray and engine combustion using finite rate chemistry, as well as two phase flow by volume of fluid methods. Novel research topics include tri-fuel and dual-fuel spray combustion with physics/chemistry focus. We work with the OpenFOAM CFD code. |
LES, CFD, DNS, combustion, chemistry, physics, energy, heat transfer, hydrogen, biofuel, hydrodynamics, wind |
• Senior reasearchers • PhD students |
| Vyboishchikov Sergei | Institut De Química Computacional I Catàlisi (Universitat De Girona) |
Spain | Chemistry | · Density Functional Theory : development and applications to spatially confined systems; Electron density distribution in molecules; · Atomic charge and Bond-order schemes · Quantum chemical calculations of main group and transition metal compounds: study of reaction mechanisms and catalytic cycles, analysis of bonding relationships. · Energy decomposition Schemes · Solvation energy models |
DFT, energy decomposition, bond orders, solvation energy, reaction mechanisms |
• Senior reasearchers • Junior reasearchers • PhD students |
| Wales David | University Of Cambridge (Chemistry) |
United Kingdom | Chemistry | Energy landscapes. Theory and simulation of atomic and molecular clusters, neural networks, proteins, nucleic acids, soft matter, condensed matter, and structural glasses. Global optimisation for structure prediction. Enhanced thermodynamic sampling. Rare events methodology, specifically discrete path sampling. I wrote and maintain the GMIN. OPTIM and PATHSAMPLE programs. |
energy landscapes, global optimisation, rare events, enhanced sampling, machine learning landscapes |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Warren Craig | Northumbria University (Department Of Mechanical & Construction Engineering) |
United Kingdom | Engineering & Technology | I carry out fundamental and applied research on sensing technologies for infrastructure and geophysical applications. I am lead developer of open source electromagnetic simulation software gprMax (www.gprmax.com), which is written in Python (and Cython). I recently worked with Google and NVIDIA to develop parallelised CPU (OpenMP/MPI) and GPU (CUDA) based solvers for gprMax. | Python, Cython, OpenMP, MPI, GPU, CUDA, OpenCL, electromagnetics, finite-difference time-domain, ground penetrating radar |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Weidendorfer Josef | Leibniz Supercomputing Centre (Hpc) |
Germany | Information & Communication Technologies | System-wide workload characterisation; pushing (novel) parallel programming models for portability, elasticity, and fault tolerance. Goal is to enable novel usage models of HPC systems and reduce friction in migration paths for users. | Performance Analysis Tools, Parallel Programming Models |
• Senior reasearchers • Junior reasearchers • PhD students |
| Wellein Gerhard | Hpc Services (Regionales Rechenzentrum Eröangen) |
Germany | Engineering & Technology | My research interests focus on performance modelling and performance engineering, architecture-specific code optimization, novel parallelization approaches and hardware-efficient building blocks for sparse linear algebra and stencil solvers. | Performance Engineering, Performance Modelling, Code Optimization, hardware efficient sparse linear algebra |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Westerlund Magnus | Arcada University Of Applied Sciences (Department Of Business Management And Analytics) |
Finland | Information & Communication Technologies | Our research focuses on improving the security of IoT infrastructures by heeding design cues from the Zero Trust security model and trustworthy AI. We develop methods for implementing edge MLOps and distributed security, using blockchain as a mediator layer and MLOps-based processes for edge computing. We welcome researchers in software development and security research, incl. penetration testing. | Blockchain, IoT, Edge computing, MLOps, Security, Practical cryptography, Penetration testing, Software development |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Wylie Brian | Forschungszentrum Jülich (Jülich Supercomputing Centre) |
Germany | Engineering & Technology | I'm a developer of the Scalasca toolset for scalable performance analysis of large-scale parallel application executions, and I use Scalasca and other tools to analyse and tune a wide variety of HPC applications that use MPI and/or OpenMP on diverse clusters and supercomputers, partly as a service of the EU Centre of Excellence for Performance Optimisation and Productivity (POP CoE). | parallel, performance, analysis, tuning |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Yeates Anthony | Durham University (Mathematical Sciences) |
United Kingdom | Mathematics | Our group work on solar MHD. HPC projects include (i) simulating the global magnetic field in the Sun's atmosphere; (ii) investigating the dynamics of magnetic relaxation and magnetic helicity; (iii) modelling eruptive jets and reconnection in the Sun's corona. Typically we use MPI Fortran, including both home-grown codes and community codes such as LARE3d. | solar physics, magnetohydrodynamics |
• Senior reasearchers • Junior reasearchers • PhD students |
| Zanolli Zeila | Utrecht University, Debye Institute For Nanomaterials Science (Chemistry/physics) |
Netherlands | Physics | First-principles modeling of nano & topological materials, for applications in electronics/spintronics. Electronic and magnetic properties are computed using ground state and beyond (GW, Bethe-Salpeter) techniques. NEGF is used to model time dependent phenomena, as spin-polarized quantum transport and time-dependent PL. Codes: SIESTA, abinit, Quantum Espresso, YAMBO |
DFT, quantum transport, topological materials, 2D materials, graphene, semiconductor nanowires |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Zhang Chao | Uppsala University (Department Of Chemistry-Ångström) |
Sweden | Chemistry | I am a computational physical chemist working on "The physical chemistry of ionically conducting solutions" and "The physical chemistry of electrically charged interfaces" in energy storage/conversion and nanochemistry. Methods we are using are available in one of our community codes CP2K (www.cp2k.org) and our atomic neural network code PiNN (https://github.com/Teoroo-CMC/PiNN/). |
density functional theory, molecular dynamics, atomic neural network, dielectrics, electrolyte, solid-electrolyte interfaces, solid-state batteries |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| De La Puente Josep | Barcelona Supercomputing Center (Case) |
Spain | Earth Sciences & Environment | Geophysical and medical imaging, interested in the development of wave propagation algorithms (acoustic, elastic or EM) as well as inversion algorithms. Both in 2D and 3D | geophysics, imaging, waves |
• Senior reasearchers • Junior reasearchers • PhD students |
| Dos Santos Dias Manuel | Forschungszentrum Jülich (Peter Grünberg Institut - 1) |
Germany | Physics | Static and dynamic magnetic properties of real materials, from bulk to single atoms, using first-principles and model approaches. I mostly use the all-electron KKR Jülich codes (spin-orbit coupling effects and noncollinear magnetic structures), and my package for the dynamical magnetic susceptibility of nanostructures. I am also interested in constructing tight-binding hamiltonians for magnetism. | Magnetism, magnetic interactions, DFT calculations, spin-orbit coupling, spin models, spin excitations |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Poso Antti | University Of Eastern Finland (Drug Design) |
Finland | Life Sciences & Biotech | Classical structure-based drug design, large-scale MD simulation and QM calculations, all in the field of drug design and chemical biology. The main softwares are DESMOND, GROMACS, GLIDE, Schrödinger Suite, Jaguar but also many other. | Drug design, molecular modeling, molecular dynamics, virtual screening |
• Senior reasearchers • Junior reasearchers • Master students • PhD students |
| Stokes Ben | Field Engineer (Field Service) |
Netherlands | Information & Communication Technologies | I am a CS Engineer Working Freelancer at Field Engineer which is an On-Demand Marketplace which connects businesses <a href="https://www.fieldengineer.com/c1/hire-virtual-engineers">Field Engineer</a> | Field Service,Field Engineer |
• Junior reasearchers |
| Van Hunen Jeroen | Durham University (Earth Sciences) |
United Kingdom | Earth Sciences & Environment | I am an Earth Scientist, and specialize in geodynamics. My particular interests include: plate tectonics, mantle convection, subduction zones, continental collision, plate-mantle interaction, early Earth dynamics, and paleoclimate. I use a variety of software tools, but the main geodynamics tool I use is ASPECT, https://aspect.geodynamics.org/, which scales well on on large HPC systems |
geodynamics, plate tectonics, mantle convection, subduction, early Earth |
• Senior reasearchers • Junior reasearchers • PhD students |
| Van Nooijen Ronald | Delft University Of Technology (Water Management) |
Netherlands | Earth Sciences & Environment | Hydrology and Water Management, Statistical methods in hydrology and water management, Control theory applied to water systems. |
Hydrology, Water Management |
• Senior reasearchers • Junior reasearchers |
| Van Der Wal Caspar | University Of Groningen (Zernike Institute For Advanced Materials) |
Netherlands | Material Sciences | Materials science in all it aspects and further researches | Materials science |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Van Der Wel Patrick | University Of Groningen (Zernike Institute For Advanced Materials) |
Netherlands | Chemistry | We study protein self-assembly and aggregation via biophysical methods and in particular experimental solid-state NMR, which we combine with in silico modelling and calculations. | NMR, solid-state NMR, lipids, protein aggregation, amyloid |
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other |
| Östergård Patric | Aalto University School Of Electrical Engineering (Communications & Networking) |
Finland | Mathematics | The team studies fundamental problems in discrete mathematics and information theory. Mathematical structures--such as codes, designs, graphs, and matrices--are considered, especially with the aim of construction and classification. Important tools are combinatorial algorithms and massive computations. The (C and C++) computer programs are to a large extent developed within the team. | coding theory; combinatorial algorithms; combinatorial optimization; design theory; discrete mathematics; graph theory; integer linear programming; local search |
• Senior reasearchers • Junior reasearchers |