Full name  Institute & Department  Institute country  Discipline  Research interests  Keywords  Type of researchers 

Adams Hieab  Erasmus Mc (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 largescale 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: highlevel 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 (nonstandard hydrogen bonds and new noncovalent 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 
AntonuccioDelogu 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, GalaxyBlack Hole coevolution, 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 nonadiabatic 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, nonadiabatic mixed quantumclassical 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 
nonequilibrium, 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 taskbased 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 edgetocloud.  Parallel programming models, taskbased 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 noncold dark matter particle candidates, Axion Dark Matter, primordial nonGaussianity, primordial spectral features, smallscale dark matter interactions.  Numerical cosmology, Nbody simulations, nonstandard cosmological models, Dark Energy, Modified Gravity, Dark Matter, UltraLight Axions, nonGaussianity, 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 abinitio 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 
BartokPartay Livia  University Of Reading (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  GeorgAugustUniversität Göttingen (Theoretische Chemie) 
Germany  Chemistry  The main research topic is the development and application of machine learning potentials using neural networks and densityfunctional 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 
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. MachineLearning.  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 Nbody and hydrodynamic simulations to study the formation and evolution of galaxies, galaxy clusters, intergalactic medium and largescale structure of the Universe. Development and testing of Lagrangian hydrodynamical methods. Simulations based on the TreePM/SPH Gadget3 code. 
Cosmology, numerical simulations, galaxies, clusters of galaxies, intergalactic and intracluster 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 Finitevolume, 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 fblock elements including molecular structures, reactivities (homogeneous and enzymatic catalysis), spectroscopic properties (NMR and EPR), including quantummechanical/molecularmechanical 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 LargeEddySimulation closures for the smallscale 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 
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. Fluidlike partial differential equations (the socalled 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 
CalleVallejo 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: selfassembly, surface adsorption, rheology, and friction in aqueous and nonaqueous surfactant solutions; colloidal ferrofluids; laserinduced nucleation; biomolecular selfassembly and biomineralisation; analysis of neutron and Xray reflectivity and scattering experiments. Software: LAMMPS; inhouse 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 ChimicoFisici) 
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 bottomup synthesis.  Quantum Chemistry , Molecular Modeling, Computational Spectroscopy 
• Junior reasearchers • PhD students 
Casanova David  Donostia International Physiscs Center (Dipc) (Donostia International Physiscs Center (Dipc)) 
Spain  Chemistry  Development and application of electronic structure methods for ground and excited states of molecular systems. Study of photophysical processes.  Quantum chemistry, excited states, electronic structre, photophysics, photochemistry 
• Senior reasearchers 
Casciola Carlo Massimo  Sapienza Università Di Roma (Ingegneria Meccanica E Aerospaziale) 
Italy  Physics  Cavitation, bubble nucleation and dynamics trough atomistic and mesoscale models. Rare event techniques for nucleation over complex surfaces. Mesoscale models based on phase field and fluctuating hydrodynamics. Biological applications of cavitation to biological systems and cell membranes. Biological membrane modeling. Particle transport, droplet condensations and evaporation in turbulent flows.  Cavitation, Bubble Nucleation, Phase Field Model, Fluctuating Hydrodynamics, Rare Event Techniques, Biological Membranes, Particle Transport in Turbulence 
• Senior reasearchers • Junior reasearchers • Master students • PhD students 
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 BioMedico 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 lightmatter interaction in organic, inorganic, and hybrid materials also with low dimensionality. Quantitative description of neutral excitations from manybody perturbation theory (GWBSE) and ultrafast dynamics of lightmatter interaction in the fs time scale from realtime TDDFT. Codes: exciting, OCTOPUS, MOLGW, FHIaims, QuantumESPRESSO 
lightmatter 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 nanomaterials for energy production and information technologies. Current research interests:  Thermal transport in nanostructured semiconductors and 2D atomic sheets  Physics of systems of discontinuous matter (porous and granular nanomaterials)  Hybrid organic/inorganic interfaces for efficient solar energy harvesting.  Largescale atomistic simulations. 
Molecular dynamics, nanomaterials, transport properties, microstructure evolution 
• Senior reasearchers • Junior reasearchers 
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; proteinsolvent and proteinligand 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, bioinformatics 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 MonteCarlo simulations of quantum field theories discretized on a spacetime 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, HARPSN 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 ultracold 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. GEOSChem) and combustion/emissions models, as well as apply datadriven, 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 EULAGMHD code as well as Pencil Code. I also search exoplanets in transit and radial velocity datasets: this is done by using stateoftheart 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 fluidsolid 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 DEMCFD models. Work in the developments of physical models (drag, cohesion/adhesion) and HPC applications. We currently use the MFIXDEM code (developed by NETL, USA).  Modelling particlefluid flows; multiphase reactors; Discrete Element Method; DEMCFD 
• 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), inhouse codes, etc... 
Molecular dynamics simulations, abinitio Molecular dynamics, DFT, multiscale 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; DFTMD; membrane protein biophysics; catalysis; enzymes 
• Senior reasearchers • Junior reasearchers • PhD students 
DíazMartín JuanCarlos  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 
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 biocatalysis using multiscale modeling and the development of algorithms and computer code for these studies.  Rare event simulations, metadynamics, DFTMD, 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 rareearth transitionmetal 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 lightinduced processes in biomolecules and novel materials. She is an expert in excitedstate nonadiabatic dynamics, electronic structure theory, and hybrid quantum mechanics/molecular mechanics. She is a developer of QChem software, and expert in Quantic, MCTDH, Gromacs software.  Excitestate, nonadiabatic 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 datadriven insights from different domain areas (e.g. applying text mining techniques; extending a streaming programmingmodel for climate and seismology applications or scaling the performance of a genome analysis toolkit ). I use Python(3), Spark, Docker among others.  dataintensive; highperformance computing; cloud systems; datastreaming 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, ligandprotected, 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, highthroughput 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, justintime compilation and dynamic binary translation.  Compilers, AutoParallelisation, 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, inhouse software (e.g., BUBBLES at https://github.com/bubblessuite/BUBBLES). 
Hydrated Systems, Nanobio Interactions, Multiscale Simulations, Molecular Dynamics, Monte Carlo dynamics. 
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other 
Furthmueller Juergen  FriedrichSchillerUniversität 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 manybody effects). SiC, IIInitrides, oxides, and fluorides, but also C, Si, Ge, IIIVs, and some IIVIs have been investigated in the past. All work is carried out with the VASP code.  Firstprinciples band structures and dielectric functions, materials science, VASP, semiconductors and insulators, nitrides, oxides, fluorides, IIIV, C, Si, Ge, 2Dmaterials 
• 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 bioinspired algorithms for application in the field of Bioinformatics; and d) HighPerformance 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 largescale 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 quantumESPRESSO 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 TDDFT for optical properties and lightinduced 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://pencilcode.nordita.org/ ) include highly parallel 3D timeevolving 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 gravitationalwave astronomer. Research interests include astrophysical inference with gravitationalwave sources, blackhole binary spin dynamics, blackhole 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  Highorder accurate (discontinuous Galerkin) methods for computational fluid dynamics (RANS, LES, hybrid RANSLES), highorder 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 RANSLES, shape optimization, mesh generation 
• Senior reasearchers • Junior reasearchers • PhD students 
Giacomazzo Bruno  Università Di Milano (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. Rareevent 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 designoptimization algorithms based on evolutionary algorithms (assisted by computational intelligence & deep neural networks) and gradientbased (adjoint) methods. Activities based on the GPUenabled inhouse code and OpenFOAM.  aero and hydrodynamics, aeroacoustics, fluidstructure interaction, CFD, optimization methods, GPUenabled 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 BranchandBound 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 
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 Bioinorganic 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, PerformancePower Efficiency, Fault Tolerance.  High Performance Scientific Computing, Parallel computing, Algorithms, PerformancePower 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 custombuilt 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  BscCns (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 inhouse 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  Membraneprotein interactions  Interpretation of experimental data with MD simulations  Interpretation of smallangle Xray scattering (SAXS) data  proteinnucleotide complexes 
Biophysics, molecular dynamics simulations, MD simulations, membranes, membrane proteins, smallangle Xray 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 FHIaims 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, FHIaims 
• 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 nonvolatile 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, Nonvolatile memory 
• Senior reasearchers • 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 stateoftheart portfolio of inhouse developed 3D finite element (FE) quantum corrected FE driftdiffusion, 3D FE Monte Carlo with integrated 2D FE Schrödinger equation, and 3D NonEquilibrium Green's Functions tools.  3D finite elements Monte Carlo, 3D NonEquilibrium 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 dataanalysis 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 highorder, 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 highlevel, 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. 
Highlevel 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 quasigeoid 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 (DLPOLY, GROMACS, RASPA).  quantum chemistry calculations, classical simulations, porous materials, MetalOrganic Frameworks, 2D materials 
• Senior reasearchers • Junior reasearchers • Master students • PhD students 
Laaksonen Aatto  Su  Stockholm University (Materials And Environmental Chemistry) 
Sweden  Chemistry  Multiscale 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 firstprinciples, classical atomistic and coarsegrain modelling and simulations. Much of it is inhouse 
multiscale 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. Multiphase flows. Anisotropic Flows. Quantum fluids. Geophysical Fluid Dynamics, Magnetohydrodynamics. Fragmentation process modelling.  Turbulence, complex flows 
• Senior reasearchers • Junior reasearchers • PhD students 
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 manybody systems by means of the nonequilibrium Green's function technique. We have developed two libraries one for the real time dynamics of interacting manybody systems coupled to external reservoirs and the other to study the steady state dynamics of the nonequilibrium steady state. 
quantum transport, outofequilibrium many body systems, nonequilibrium 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 druglike candidates.  Computational biology, quantum mechanical, molecular dynamics, ligandreceptor interaction, drug design, structurefunction relationships 
• 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 abinitio 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 
Marrink SiewertJan  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 coarsegrained 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, timedependent 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 quantummechanical 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 
Mercuri Francesco  Consiglio Nazionale Delle Ricerche (Istituto Per Lo Studio Dei Materiali Nanostrutturati  Bologna) 
Italy  Material Sciences  Modelling of complex systems, through multiscale simulations, from electronic properties to the device scale, and datadriven 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; inhouse codes. http://www.daimoners.eu 
Multiscale 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 BioSystems) 
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 highfidelity 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 inhouse codes and opensource 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) softmatter, e.g., cells in flows, phasefield models  turbulence, MHD, softmatter, astrophysics 
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other 
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  Nbody 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 nonGaussianity, 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 opensource software.  Computational Fluid Dynamics, High Performance Computing 
• Senior reasearchers • Junior reasearchers • PhD students 
Nättilä Joonas  Nordita (Astro) 
Sweden  Physics  I work in the intersection of computational plasma physics and highenergy astrophysics. In my research, I mainly focus on particleenergization phenomena like turbulence, shocks, and reconnection. To study these, I use fully kinetic plasma simulations (particleincell 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 Xray crystallography as the major technique. Our studies are complemented with biophysical techniques, mutagenesis studies and smallangle Xray scattering. We use all main crystallographic programs as well as docking and structure prediction software.  Protein structure, Xray crystallography, directed evolution, protein stability, ligand binding, drug design 
• Senior reasearchers • Junior reasearchers • Master students • PhD students 
Pentikäinen Olli  University Of Turku (Institute Of Biomedicine) 
Finland  Life Sciences & Biotech  Development and usage of software in computeraided drug discovery.  Docking, pharmacophore, molecular dynamics, drug discovery 
• Senior reasearchers • PhD students 
PerezSanchez Horacio  Universidad Católica De Murcia (Ucam) (Computer Engineering Department) 
Spain  Engineering & Technology  Our research (http://biohpc.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 firstprinciples (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 Metadynamicsbased algorithms, Parallel Tempering, FreeEnergy Perturbation Theory and Molecular Dynamics within GROMACS or NAMD codes. The interaction between light and switchable molecules is simulated at the TDDFT level, within the Gaussian package. 
Freeenergy, Simulations, Molecular Dynamics, Metadynamics, chirality, selfassembling, 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 mixedlayer models, to LargeEddy 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, Nbody, 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. Nonequilibrium 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 drugreceptor 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 MaXCoE (www.maxcentre.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, hightthroughput and highperformance 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 
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  Firstprinciples multiscale modeling for energy conversion systems: electronic structure theory (DFT, codes like FHIaims or QuantumEspresso), molecular modeling and force field development (codes like LAMMPS), statistical mechanical simulations (notably kinetic Monte Carlo simulations with the inhouse code kmos) and fluid dynamical simulations (using OpenFOAM/CatalyticFOAM).  Multiscale Modeling, DFT, Polarizable Force Fields, kinetic Monte Carlo, CFD, Catalysis, SolidState 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 
Rozzi Carlo Andrea  Consiglio Nazionale Delle Ricerche (Istituto Nanoscienze) 
Italy  Physics  Theory and simulation of ultrafast charge and nuclear dynamics in lightharvesting molecules and nanostructures. Main code: octopus.  TDDFT, ultrafast, lightharvesting 
• 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 manybody techniques (DMFT), steadystate DFT or DFT+qCKT, (2) describe the interaction of electrons with quantized electromagnetic fields by further development of QEDDFT. 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 
RubioMartinez 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 proteinprotein or proteinligand 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, intracluster gas of clusters of galaxies, protostellar and protoplanetary disks, BondiHoyleLyttleton 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 inhouse, 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 realspace wavefunction analysis. We’ve developed fuzzy atombased populations, energy decomposition, local spins or oxidation states, among other tools. We implement our developments in our inhouse code (APOST3D) which we interface to common electronic structure packages such as Gaussian, ORCA or pySCF. 
wavefunction analysis, local spin, energy decomposition, realspace 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; metalorganic 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 
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, highorder methods, inflow/outflow conditions etc.  Direct and largeeddy simulation 
largescale simulations, DNS, LES, highorder methods 
• Senior reasearchers • Junior reasearchers • PhD students 
Schoen Christian  MaxPlanck 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; inhouse MDcode; GULP; AMBER; DeMonNano  Method development, Energy landscapes, Ab initio calculations, MDsimulations, 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 Illposed 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 superstructures 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 largescale simulations on supercomputing facilities with appropriate software for multinode architectures. 
largescale 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, ESI3D, AIMall 
reaction mechanisms, electron delocalization, aromaticity, fullerenes, endohedral metallofullerenes, nanotubes, density functional theory 
• Senior reasearchers • Junior reasearchers • PhD students 
SoléCasals 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/datasignalprocessing/ 
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 industrystandard 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 codesign.  HPC, HPDA, Edge Computing, Graph Analytics, codesign, 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 (liftproject.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 multidisciplinary laboratory located in the Neuroscience Department of the Erasmus Medical Center, Rotterdam, spanning a broad spectrum of research topics: highperformance brain simulation, functionalultrasound brain imaging and novel implant design approaches. For more details, look at: https://neuro.nl/research/strydis.  brain simulation, highperformance computing, heterogeneous accelerator, FPGA, GPU, manycore, Cloud, Fog, functional ultrasound, security, privacy, fault tolerance 
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other 
Strydis Christos  Neurasmus Bv (R&d) 
Netherlands  Engineering & Technology  Neurasmus BV is an R&D company of the Neuroscience Department of the Erasmus MC, Rotterdam. The company valorizes novel prototypes originating in the various labs of the department and focuses on advancing brain research by bringing together diverse disciplines and skills, ranging from electrical, computer and mechanical engineering, to biology, psychology and industrial design.  brain simulation, highperformance computing, heterogeneous accelerator, FPGA, GPU, manycore, Cloud, Fog, functional ultrasound, eyeblink conditioning, whisker tracking 
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other 
Swart Marcel  Universitat De Girona (Institut De Quimica Computacional) 
Spain  Chemistry  He works mainly on transitionmetal complexes, the spin states involved, and the effect this has on reactivity, selectivity, chemical bonding and spectroscopy. For this he developed spinstate consistent density functional (SSBD, S12g), his own software (QUILD, DRF90) and contributions in general purpose software (ADF, NWCHEM).  Density Functional Theory, polarizable force fields, bioinorganic and organic chemistry, multilevel (QM/MM or QM/QM) approaches, molecular simulations 
• Senior reasearchers • Junior reasearchers • Master students • 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 highperformance computers to simulate and solve chemical problems. Our research spreads from fundamental to pure applications. I work with the following software: CP2k, Gaussian, GamessUS, QuantumEspresso. 
Computational Chemistry, Organometallics, Chemical Interactions, Catalysis, MOFs, Drugdesign 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/MMMD approach. Modeling of polymers, biopolymers and biomolecules.  QM/MM, PUPIL, Molecular dynamics, polymers, biomolecules 
• Senior reasearchers • Junior reasearchers • Master students • PhD students 
Toschi Federico  Eindhoven University Of Technology (Department Of Mathematics And Computer Science) 
Netherlands  Mathematics  Multiscale problems at the crossroad between statistical physics, fluid mechanics, soft condensed matter and biophysics. 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 largescale, massively parallel, numerical simulations.  Turbulence, Lagrangian turbulence, Multiphase flows, Complex fluids, Lattice Boltzmann methods, crowd dynamics. 
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other 
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/MMMD, Homogeneous Catalysis, Reaction Mechanisms, HostGuest, 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, solarterrestrial relations and cosmic rays near Earth  cosmic rays, solar physics, atmospheric physics 
• Senior reasearchers 
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, lipidprotein interactions, signaling, drugs, and glycoscience. The team focuses on highgain 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 proteinprotein interfaces and biocatalysis analysis and design.  enzyme catalysis, molecular simulations, proteinprotein interactions, protein engineering 
• Senior reasearchers • Junior reasearchers • PhD students 
Visscher Lucas  Vrije Universiteit Amsterdam (Faculty Of Sciences) 
Netherlands  Chemistry  Theoretical chemist developing and applying electronic structure methods for a wide variety of application. Developer of ADF and DIRAC.  relativistic coupled cluster methods, quantum computing, subsystem density functional theory 
• Senior reasearchers • Junior reasearchers • PhD students 
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 largeeddy 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 trifuel and dualfuel 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 Bondorder schemes · Quantum chemical calculations of main group and transition metal compounds: study of reaction mechanisms and catalytic cycles, analysis of bonding relationships. · Energy decomposition Schemes · Solvation energy models 
DFT, energy decomposition, bond orders, solvation energy, reaction mechanisms 
• Senior reasearchers • Junior reasearchers • PhD students 
Wales David  University Of Cambridge (Chemistry) 
United Kingdom  Chemistry  Energy landscapes. Theory and simulation of atomic and molecular clusters, neural networks, proteins, nucleic acids, soft matter, condensed matter, and structural glasses. Global optimisation for structure prediction. Enhanced thermodynamic sampling. Rare events methodology, specifically discrete path sampling. I wrote and maintain the GMIN. OPTIM and PATHSAMPLE programs. 
energy landscapes, global optimisation, rare events, enhanced sampling, machine learning landscapes 
• Senior reasearchers • Junior reasearchers • Master students • PhD students 
Warren Craig  Northumbria University (Department Of Mechanical & Construction Engineering) 
United Kingdom  Engineering & Technology  I carry out fundamental and applied research on sensing technologies for infrastructure and geophysical applications. I am lead developer of open source electromagnetic simulation software gprMax (www.gprmax.com), which is written in Python (and Cython). I recently worked with Google and NVIDIA to develop parallelised CPU (OpenMP/MPI) and GPU (CUDA) based solvers for gprMax.  Python, Cython, OpenMP, MPI, GPU, CUDA, OpenCL, electromagnetics, finitedifference timedomain, ground penetrating radar 
• Senior reasearchers • Junior reasearchers • Master students • PhD students 
Weidendorfer Josef  Leibniz Supercomputing Centre (Hpc) 
Germany  Information & Communication Technologies  Systemwide 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 largescale parallel application executions, and I use Scalasca and other tools to analyse and tune a wide variety of HPC applications that use MPI and/or OpenMP on diverse clusters and supercomputers, partly as a service of the EU Centre of Excellence for Performance Optimisation and Productivity (POP CoE).  parallel, performance, analysis, tuning 
• Senior reasearchers • Junior reasearchers • Master students • PhD students • Other 
Yeates Anthony  Durham University (Mathematical Sciences) 
United Kingdom  Mathematics  Our group work on solar MHD. HPC projects include (i) simulating the global magnetic field in the Sun's atmosphere; (ii) investigating the dynamics of magnetic relaxation and magnetic helicity; (iii) modelling eruptive jets and reconnection in the Sun's corona. Typically we use MPI Fortran, including both homegrown codes and community codes such as LARE3d.  solar physics, magnetohydrodynamics 
• Senior reasearchers • Junior reasearchers • PhD students 
Zhang Chao  Uppsala University (Department Of ChemistryÅngström) 
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, solidelectrolyte interfaces, solidstate batteries 
• Senior reasearchers • Junior reasearchers • Master students • PhD students 
Poso Antti  University Of Eastern Finland (Drug Design) 
Finland  Life Sciences & Biotech  Classical structurebased drug design, largescale 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 