Host list

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
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
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
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
Attaccalite Claudio Cinam Campus De Luminy
(Cnrs)
France Physics I work in condensed matter physics in particular in the study of excited states. The code I use and in part I develop are QuantumEspresso, Abinit, Yambo. many body physics • Senior reasearchers
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
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
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
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
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
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
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
Carvalho Alexandra T. Cnc, Coimbra University
(Biotechnology)
Portugal Life Sciences & Biotech In the Rational protein engineering (RPE) group we design enzymes with increased activities, new specificities and improved selectivities. Computational biochemistry methods, including molecular docking, molecular dynamics and QM/MM calculations are employed using our developed protocols in the study of enzyme binding, catalysis and dynamics and in the design of new variant enzymes. Biocatalysis, QM/MM, rational design • Senior reasearchers
• Junior reasearchers
• Master students
• PhD students
• Other
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
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
Chiodo Letizia Campus Bio-Medico University
(Engineering)
Italy Material Sciences I work in material science, especially optical and electronic properties of materials, and in biophysics, in particular channel membrane proteins.
I use: Quantum Espresso, cp2k, Yambo, and LAMMPS, for the material science topics.
I use NAMD, LAMMPS, Itasser, and various docking tools, for proteins investigation.
titanium oxide, metal oxides, metal complexes, nanostructures, surfaces, nicotinic receptor • Senior reasearchers
• Junior reasearchers
• PhD students
Cocchi Caterina Humboldt Universität Zu Berlin
(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
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
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 heterogenous computing, agent-based simulations, inter- and multi-disciplinary applications.
More information can be found on 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
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
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
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
(Chemistry)
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 University Of Crete
(Department Of Physics)
Greece 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
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
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
Erastova Valentina University Of Edinburgh
(School Of Chemistry)
United Kingdom Chemistry With the use of molecular dynamics, I study minerals, materials and interactions at their interfaces.

My work is carried out using GROMACS and CASTEP, I also develop tools and software to facilitate set up and analysis of the systems.

www.erastova.xyz
molecular dynamics, minerals, clays, layered materials, solids, interfaces • 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
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
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
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
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
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
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
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 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
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
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
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
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
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
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
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
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
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
• 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
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
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
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
Johansson Mikael University Of Helsinki
(Department Of Chemistry)
Finland Chemistry Our research group employs computational methods to understand chemical phenomena at the molecular level. Understanding the quantum chemical origins of chemical interactions is used for rational improvement of molecular properties relevant for, e.g., catalysis, self-assembly, and drug development.

Example programs in use: Turbomole, Orca, ADF/AMS, PSI4, ...
computational chemistry, quantum chemistry, molecular modelling, intramolecular interactions • Senior reasearchers
• Junior reasearchers
• Master students
• PhD students
• Other
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
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
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
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
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
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
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
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
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
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
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
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
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
Mercuri Francesco Consiglio Nazionale Delle Ricerche
(Istituto Per Lo Studio Dei Materiali Nanostrutturati - Bologna)
Italy Material Sciences Modelling of complex systems, through multi-scale simulations, from electronic properties to the device scale, and data-driven modelling (machine learning, deep learning, etc.) enabled by HPC.
Applications: ICT; electronics; energy; health.
Codes: QuantumEspresso; CPMD; CP2K; Gaussian; Siesta; ADF; DFTB; Gromacs; Lammps; VOTCA; COMSOL; Synopsys TCAD; in-house codes.
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
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 CFD, using mainly open-source software. Computational Fluid Dynamics, High Performance Computing • Senior reasearchers
• Junior reasearchers
• 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 Dels 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
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
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
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
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
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
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
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
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
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
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 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
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
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
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
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
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
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
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
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
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
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
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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
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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
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
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
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
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• 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
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• Master students
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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
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• Master students
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• Other
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
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
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• Master students
• 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
Villà I Freixa Jordi Universitat De Vic - Universitat Central De Catalunya
(Biosciences)
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
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• 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
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• 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
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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
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• Master students
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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
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
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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
Zhang Chao Uppsala University
(Department Of Chemistry-Ångström)
Sweden Chemistry There are two kinds of electrochemistry: The first one is "The physical chemistry of ionically conducting solutions" and the second one is "The physical chemistry of electrically charged interfaces". I am a computational physical chemist working on these topics in energy storage/conversion and nanochemistry.

Methods we are using are available in one of our community codes CP2K (www.cp2k.org).
density functional theory , molecular dynamics , dielectrics, electrolyte, solid-electrolyte interfaces, solid-state batteries • Senior reasearchers
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• Master students
• PhD students
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