Minori Abe (Tokyo Metropolitan University, Tokyo, Japan)
Methodology: Relativistic Quantum Chemistry; CASPT2 Theory.
Applications: Isotope Chemistry.
Group website: www.comp.tmu.ac.jp/minoria/en/index_en.html
Omolara Adeboye (Emmanuel Alayande University of Education, Oyo, Oyo state, Nigeria)
Methodology: Quantum Chemistry; Molecular Docking; Density Functional Theory.
Applications: Kinetics and Thermodynamics of Organic Reactions; Molecular Characterization of Organic and Inorganic Complexes.
Group website: scholar.google.com/citations?user=hHrkzX0AAAAJ
Federica Agostini (University of Paris-Sud, Orsay, France)
Methodology: Quantum Dynamics; Quantum-Classical Approaches.
Applications: Non-Adiabatic Processes; Spectroscopy.
Group website: scholar.google.de/citations?user=ivX0tcAAAAAJ&hl=en
Christine Aikens (Kansas State University, Manhattan, Kansas, U.S.A.)
Methodology: Quantum Chemistry; GAMESS code.
Applications: Nanomaterials; Gold and Silver Nanoparticles; Nanoparticle Arrays; Reactivity of Nanostructured Metal Oxide Particles.
Group website: www.k-state.edu/chem/people/grad-faculty/aikens/lab
Anastassia Alexandrova (University of California Los Angeles, Los Angeles, California, U.S.A.)
Methodology: Mixed Quantum-Classical Multi-Scale Description and Design of Materials.
Applications: Design of Artificial Enzymes; Small Clusters in Gas Phase and on Surfaces.
Group website: www.chem.ucla.edu/~ana
Mercedes Alfonso-Prieto (Research Centre Julich and Heinrich Heine University Dusseldorf, Germany)
Methodology: Homology Modeling; Docking; Molecular Dynamics; Coarse-Graining and Multiscale Methods.
Applications: Enzymes; Receptors; Channels; Transporters.
Group website: sites.google.com/site/malfonsoprieto/home
Maria Alfredsson (University of Kent, Canterbury, Kent, U.K.)
Methodology: Atomistic Simulations; Ab Initio Molecular Dynamics; Visualization.
Applications: Materials.
Group website: www.kent.ac.uk/physical-sciences/staff/profiles/maria-alfredsson.html
Jane Allison (Massey University, Auckland, New Zealand)
Methodology: Molecular Dynamics.
Applications: Biomolecules.
Group website: ctcp.massey.ac.nz/?page=home&group=allison&menu=allison
Rommie Amaro (Unviersity of California, San Diego, California, U.S.A.)
Methodology: Multiscale Modeling; High Performance Computing.
Applications: Biological Systems; Enzymes; Drug Design.
Group website: amarolab.ucsd.edu/
Claudia Ambrosch-Draxl (Humboldt University, Berlin, Germany)
Methodology: Plane-wave DFT; EXC!TING code.
Applications: Organic Semiconductors; Alloys; Electronic Excitations in Materials.
Group website: sol.physik.hu-berlin.de
Elizabeth Amin (University of Minnesota, Minneapolis, Minnesota, U.S.A.)
Methodology: Atomistic Simulations; Quantum Chemistry; QM/MM.
Applications: Drug Design; CBRNE Agent Mitigation.
Group website: www.pharmacy.umn.edu/bio/pharmacy-faculty-a-z/elizabeth-ambrose
Nandini Ananth (Cornell University, Ithaca, New York, U.S.A.)
Methodology: Semiclassical and Path-Integral Based Methods for Quantum Dynamics.
Applications: Condensed Phase; Photovoltaics; Transition Metal Complexes; Reactions at Metal Surfaces.
Group website: ananth.chem.cornell.edu
Amity Andersen (Pacific Northwest National Laboratory, Richland, Washington, U.S.A.)
Methodology: Quantum Chemistry.
Applications: Heterogeneous Catalysis; Origins of Activity and Selectivity in Nanoporous Catalysts; Structure of Solid Catalyst Materials.
Group website: www.pnnl.gov/science/staff/staff_info.asp?staff_num=8474
Mie Andersen (Aarhus University, Aarhus, Denmark)
Methodology: Atomistic Simulations; Machine Learning.
Applications: Heterogeneous Catalysis.
Group website: aias.au.dk/aias-fellows/mie-anderse
Alessia Annibale (King's College London, London, U.K.)
Methodology: Statistical Mechanics.
Applications: Disordered Systems; Complex Networks.
Group website: nms.kcl.ac.uk/alessia.annibale/
Iwona Anusiewicz (University of Gdansk, Gdansk, Poland)
Methodology: Quantum Chemistry; Molecular Dynamics.
Applications: Ionic Liquids.
Group website: www.researchgate.net/profile/Iwona_Anusiewicz
Yuriko Aoki (Kyushu University, Kyushu, Japan)
Methodology: Quantum Chemistry; Methods for Large Systems; Coarse and Fine Grained Models; Elongation Method.
Applications: Materials.
Group website: hyoka.ofc.kyushu-u.ac.jp/search/details/K002419/english.html
Adelia Aquino (Texas Tech University, Lubbock, Texas, U.S.A.)
Methodology: Quantum Chemistry.
Applications: Humic Substances; Water-Molecule Bridges and Cation Bridges in Soil Organic Matter; Hydrogen-Bonded Interactions; Excited-State Proton Transfer; Charge Transfer and Excitonic Interactions in Nucleobases.
Group website: www.depts.ttu.edu/chemistry/Faculty/aquino
Sule Atahan-Evrenk (TOBB University of Economics and Technology, Ankara, Turkey)
Methodology: Quantum Chemistry.
Applications: Organic Semiconductors; Charge and Exciton Transport; Crystal Structure Prediction.
Group website: satahanevrenk.etu.edu.tr
Viktorya Aviyente (Bogazici University, Istanbul, Turkey)
Methodology: Quantum Chemistry; Atomistic Simulations; Molecular Dynamics; Multiscale Modeling (QM/MM).
Applications: Mechanistic Organic Chemistry; Radical Polimerization Reactions.
Group website: www.chem.boun.edu.tr/?retiredfaculty=viktorya-aviyente
Ivet Bahar (University of Pittsburgh, Pittsburgh, Pennsylvania, U.S.A.)
Methodology: Multi-Scale Simulations; Network Models for Protein-Protein Interactions, Supramolecular Machinery, and Allostery.
Applications: Evolution of Proteins' Sequence, Structure, Dynamics, and Function; Computer-Aided Drug Discovery and Polypharmacology; Membrane Proteins.
Group website: www.ccbb.pitt.edu/Faculty/bahar
Hilke Bahmann (Bergische Universitaet Wuppertal, Wuppertal, Germany)
Methodology: Density Functional Theory.
Applications: Solid-State; Materials; Strong Correlation; Interfaces.
Group website: scholar.google.de/citations?user=TKiEGCwAAAAJ&hl=en&inst=7943137549644843768
Renu Bala (Copernicus University, Torun, Poland)
Methodology: Quantum Chemistry.
Applications: Molecular Spectroscopy; Diatomics; Atomic and Molecular Clocks; Quantum Information Science.
Group website: Google Scholar profile
Perla Balbuena (Texas A&M University, College Station, Texas, U.S.A.)
Methodology: DFT; Ab Initio and Classical Molecular Dynamics; Kinetic Monte Carlo.
Applications: Interfacial Phenomena in Batteries; Catalysis; Electrocatalysis; Separations of Gas Mixtures; Thermodynamics of Confined Fluids.
Group website: engineering.tamu.edu/chemical/people/pbalbuena
Kim Baldridge (University of Zurich, Zurich, Switzerland and Tianjin University, Tianjin, China)
Methodology: Electronic Structure; QM/MM and Solvation; Reaction Path Following; Direct Dynamics; GRID computing; GAMESS code.
Applications: Aromatic Constructs and Material Science.
Group website: www.academia-net.org/profil/prof-kim-k-baldridge/1163355
Francesca Baletto (King's College, London, U.K.)
Methodology: Quantum Chemistry; Classical Simulations.
Applications: Nanostructures; Catalysis; Energy Storage; Environmentally-Hazardous Reactions.
Group website: www.kcl.ac.uk/people/francesca-baletto
Annika Bande (Helmholtz-Zentrum Berlin fur Materialien und Energie, Berlin, Germany)
Methodology: MCTDH; DFT; Quantum Monte Carlo; Solvation.
Applications: Energy Transfer; Electron Transfer; Quantum Dots; Transition Metal Oxides; Polymer Membrane Materials; Catalysis; Energy Materials.
Group website: www.helmholtz-berlin.de/pubbin/vkart.pl?v=xnnkn;sprache=en
Zoila Barandiaran (Madrid University, Madrid, Spain)
Methodology: Quantum Chemistry; Linear Scaling; Effective Core Potentials; Relativistic Quantum Chemistry; Embedding Techniques; Ab Initio Model Potential Method.
Applications: Lanthanide and Actinide Ions in Crystals; Impurities in Ionic Crystals.
Group website: www.uam.es/Ciencias/Barandiarán-Piedra,-Zoila/
Angelika Baranowska-Laczkowska (Kazimierz Wielki University, Bydgoszcz, Poland)
Methodology: Quantum Chemistry.
Applications: Chirality; Non-Linear Electronic Properties.
Group website: www.researchgate.net/scientific-contributions/71611325_Angelika_Baranowska-Laczkowska
Ericka C. Barnes (Southern Connecticut State University, New Haven, Connecticut, U.S.A.)
Methodology: Quantum Chemistry; Basis-Set Development.
Applications: Photovoltaics.
Group website: www.southernct.edu/directory/barnese8
Carmen Barrientos (Universidad de Valladolid, Valladolid, Spain)
Methodology: Quantum Chemistry; Density Functional Theory.
Applications: Astrochemistry; Exotic Molecules.
Group website: http://www3.uva.es/ccg
Livia Bartok-Partay (University of Warwick, Coventry, U.K.)
Methodology: Atomistic Modeling; Quantum Chemistry.
Applications: Surfaces; Interfaces; Nanoclusters; Phase Transitions; Adsorption; Aggregation.
Group website: warwick.ac.uk/fac/sci/chemistry/staff/liviabartokpartay
Tunna Baruah (University of Texas at El Paso, El Paso, Texas, U.S.A.)
Methodology: Quantum Chemistry; DFT.
Applications: Organic Photovoltaics; Non-Linear Properties.
Group website: quantum.utep.edu
Maria Barysz (Nicolaus Copernicus University, Torun, Poland)
Methodology: Relativistic Quantum Mechanics.
Group website: www.researchgate.net/profile/Maria_Barysz
Chandler Becker (NIST, Gaithersburg, Maryland, U.S.A.)
Methodology: Atomistic Simulations; Molecular Dynamics; Monte Carlo.
Applications: Metallic Alloys.
Group website: www.nist.gov/people/chandler-becker
Charlotte Becquart (Lille University, CNRS, Lille, France)
Methodology: Atomistic Simulations; Quantum Chemistry; Molecular Dynamics; Kinetic Monte Carlo.
Applications: Radiation Damage of Materials; Metals; Alloys.
Group website: umet.univ-lille1.fr/detailscomplets.php?id=136&lang=en
Marcela Beltran (The National Autonomous University of Mexico, Mexico City, Mexico)
Methodology: Quantum Chemistry.
Applications: Metal Clusters.
Group website: scholar.google.com/+B14+C14+B14:C14
Nadia Ben Amor (Paul Sabatier University, Toulouse, France)
Methodology: Quantum Chemistry.
Applications: Magnetic Properties; Electronic spectroscopy; Photochemistry.
Group website: www.lcpq.ups-tlse.fr/spip.php?rubrique292&lang=fr
Perla Wahnon Benarroch (Institute of Solar Energy, Madrid, Spain)
Methodology: Quantum Chemistry; DFT.
Applications: Solar Energy; Photovoltaics.
Group website: www.gdc.tat.upm.es/PerlaE.html
Christina Bergonzo (NIST/IBBR, Gaithersburg, Maryland, U.S.A)
Methodology: Atomistic Simulations; Molecular Dynamics; Forcefields.
Applications: RNA Conformational Preferences.
Group website: www.nist.gov/people/christina-bergonzo
Margarita I. Bernal-Uruchurtu (Centro de Investigaciones Quimica, UAEM, Morelos, Mexico)
Methodology: Quantum Chemistry; Molecular Dynamics; Force-Fields Design.
Applications: Molecular Interactions; Aqueous Systems; Proton Transfer.
Group website: www.uaem.mx/organizacion-institucional/unidades-academicas/centros-de-investigacion/ciq/margarita-isabel-bernal-uruchurtu
Debra Bernhardt (University of Queensland, Brisbane, Australia)
Methodology: Stochastic Models; Molecular Dynamics; Quantum Chemistry.
Applications: Nonequilibrium Systems; Fluids; Materials.
Group website: www.aibn.uq.edu.au/debra-bernhardt
Elena Besley (University of Nottingham, Nottingham, U.K.)
Methodology: Quantum Chemistry.
Applications: Materials; Properties and Manipulation of Nanomaterials; Electrostatic Interactions and Self-Assembly; Gas Storage in Porous Solids.
Group website: ebesley.chem.nottingham.ac.uk
Ariana Beste (Joint Institute for Computational Sciences, Oak Ridge National Lab, Knoxville, Tennessee, U.S.A).
Methodology: Quantum Chemistry; Transition State Theory; Kinetic Monte Carlo.
Applications: Gas-phase reaction kinetics; Catalysis.
Group website: www.jics.utk.edu/staff-member/ariana-beste
Sarika Bhattacharya (National Chemical Laboratory, Pune, Pune, India)
Methodology: Atomistic Modeling; Mode Coupling Theory.
Applications: Liquids; Soft Matter; Polymers.
Group website: sites.google.com/site/sarikamaitrabhattacharyya/
Swati Bhattacharya (Indian Institute of Technology Bombay, Bombay, India)
Methodology: Molecular Dynamics; Statistical Mechanics.
Applications: Nanopores and DNA Translocation; Ion Channels; Allosteric Effects.
Group website: www.che.iitb.ac.in/online/faculty/swati-bhattacharya
Elena Bichoutskaia (University of Nottingham, Nottingham, U.K.)
Methodology: Atomistic Simulations of Crystal Structure and Solids.
Applications: Materials; Nanoscale Electromechanical Devices; Van der Waals Forces; Electrostatic Interactions at Nanoscale; Gas Storage and in Porous Solids.
Group website: ebesley.chem.nottingham.ac.uk
Malgorzata (Goska) Biczysko (International Center of Quantum and Molecular Structures, Shanghai University, Shaghai, China)
Methodology: Quantum Chemistry; Computational Spectroscopy.
Applications: Anharmonic Vibrational Effects in the Ground and Excited States; Weakly bound Systems; Photosynthesis.
Group website: orcid.org/0000-0002-6439-5561
Silke Biermann (CPHT Palaiseau, Palaiseau, France)
Methodology: Density Functional Theory; GW; Dynamical Mean Field Theory.
Applications: Materials; Strong Coulomb Interactions in Solid State Systems.
Group website: www.cpht.polytechnique.fr/?q=fr/node/105
Parbati Biswas (Delhi University, Dehli, India)
Methodology: Statistical Theory; Model Potentials.
Applications: Structure and Properties of Proteins; DNA.
Group website: people.du.ac.in/~pbiswas/contact.html
Suely Black (Norfolk State University, Norfolk, Virginia, U.S.A.)
Methodology: Atomistic Modeling.
Applications: Materials.
Estela Blaisten-Barojas (George Mason University, Fairfax, Virginia, U.S.A.)
Methodology: Large-Scale Dynamical Simulations; Statistical Mechanics; Quantum Chemistry; Machine-Learning Discovery.
Applications: Materials; Condensed Phase; Nanomaterials; Solid State and Soft Materials; Biomaterials.
Group website: cmasc.gmu.edu/BLAISTEN-BAROJAS,ESTELA.htm
Margareta Blomberg (Stockholm University, Stockholm, Sweden)
Methodology: Quantum Chemistry; DFT.
Applications: Metalloenzymes; Reodox Processes in Biology; Proton Transfer through Membranes.
Group website: www.fysik.su.se/~mb/index.html
Anastasia Bochenkova (Moscow State University, Moscow, Russia)
Methodology: Quantum Chemistry; QM/MM.
Applications: Photophysics of Biochromophores.
Group website: www.researchgate.net/profile/Anastasia_Bochenkova
Katharina Boguslawski (Nicolaus Copernicus University, Torun, Poland)
Methodology: Quantum Chemistry; Geminals; Density Matrix Renormalization Group. Software: Horton.
Applications: Strong Correlation.
Group website: www.fizyka.umk.pl/~k.boguslawski
Helene Bolvin (Paul Sabatier University, Toulouse, France)
Methodology: Quantum Chemistry.
Applications: Heavy Elements.
Group website: www.lcpq.ups-tlse.fr/spip.php?rubrique374&lang=fr
Vlasta Bonacic-Koutecky (Humboldt University, Berlin, Germany)
Methodology: Electronic Structure; Dynamics.
Applications: Optical Control; Bio-Metalic Systems; Metallic, Bimetallic, Metallic-Ionic, Semiconducting and Transition Metal Clusters.
Group website: www.chemie.hu-berlin.de/de/forschung/koutecky
Ana-Nicoleta Bondar (Free University of Berlin, Berlin, Germany)
Methodology: Molecular Dynamics; Atomistic Simulations.
Applications: Membrane Proteins; Protein Motors; Ion Channels; Light-Gated Channels.
Group website: www.physik.fu-berlin.de/en/einrichtungen/ag/ag-bondar/index.html
Sara Bonella (University of Rome, Rome, Italy)
Methodology: Statistical Mechanics; Molecular Dynamics; Mixed Quantum-Classical Dynamics; Non-Adiabatic Dynamics.
Applications: Rear Events; Hydrogen Stotrage; Biomolecules.
Group website: www.roma1.infn.it/~ciccotti/index.php/group-members/sbonella.html
Anastasia Borschevsky (University of Groningen, Groningen, The Netherlands)
Methodology: Relativistic Quantum Chemistry; Fock-Space Coupled-Cluster Theory.
Applications: Heavy and Superheavy elements.
Group website: www.rug.nl/staff/a.borschevsky/research
Silvana Botti (Friedrich-Schiller Universitat, Jena, Germany)
Methodology: DFT; TDDFT; GW.
Applications: Electronic Excitations in Complex and Nanostructured Materials; Structural Search; Photovoltaics.
Group website: etsf.polytechnique.fr/People/Silvana
Anne Boutin (CNRS, Paris, France)
Methodology: Molecular Dynamics.
Applications: Molecular Crystals; Clusters; Phase Transitions.
Group website: www.chimie.ens.fr/recherche/laboratoire-pasteur/chimie-theorique/members-of-the-theoretical-chemistry-group/anne-boutin/
Grace Brannigan (Rutgers University, Camden, New Jersey, U.S.A.)
Methodology: Atomistic and Coarse Grained Simulations.
Applications: Biophysics; Ion Channels; Membranes; Small Molecules.
Group website: www.branniganlab.org
Ksenia Bravaya (Boston University, Boston, Massachusetts, U.S.A.)
Methodology: Equation-of-Motion Coupled-Cluster; Multi-Reference Perturbation Theory; Complex-Scaling; Complex Absorbing Potentials; Magnetic Properties; QM/MM; Q-CHEM code.
Applications: Photoreceptors; Fluorescent Proteins; Ionization-Induced Processes in Clusters and Biomolecules.
Group website: www.bu.edu/chemistry/faculty/bravaya
Valerie Brenner (CEA Saclay, France)
Methodology: Quantum Chemistry (Coupled-Cluster and Density Functional Theory); Non-adiabatic Dynamics.
Applications: Photophysics of Biomolecules; Non-covalent Interactions.
Group website: iramis.cea.fr/Pisp/valerie.brenner
Iva Brezinova (Technical University Vienna, Vienna, Austria)
Methodology: Quantum Mechanics; Many-body Theory; Reduced Density Matrices.
Applications: Strong Fields; Ionization Phenomena.
Group website: tiss.tuwien.ac.at/fpl/person/index.xhtml?id=100019
Carolina Brito (Institute of Physics, Federal University of Rio Grande do Sul, Porto Alegre, Brazil)
Methodology: Statistical Mechanics.
Applications: Glassy Materials; Glass Transition; Nanopores in Alimumina.
Group website: www.if.ufrgs.br/cbrito
Linda Broadbelt (Northwestern University, Evanston, Illinois, U.S.A.)
Methodology: Multiscale Modeling; Complex Kinetics Modeling.
Applications: Environmental Catalysis; Novel Biochemical Pathways; Polymerization/Depolymerization Kinetics.
Group website: www.mccormick.northwestern.edu/research-faculty/directory/profiles/broadbelt-linda.html
Ewa Broclawik (Polish Academy of Sciences, Warsaw, Poland)
Methodology: Quantum Chemistry.
Applications: Catalysis.
Group website: www.researchgate.net/profile/Ewa_Broclawik
Ria Broer (University of Groningen, Gronigen, The Netherlands)
Methodology: Ab Initio Electronic Structure.
Applications: Excited-State Properties of Extended Systems; Electronic Excitations in Ionic Transition Metals Compounds; Magnetic Couplings and Electron-Transfer Phenomena.
Group website: www.rug.nl/staff/r.broer/research
Irene Burghardt (Goethe University Frankfurt/Main, Frankfurt, Germany)
Methodology: Quantum Dynamics; QM/MM; Mixed Quantum-Classical Approaches; Effective Mode Approach for Quantum Dynamics in Extended Systems; Non-Linear Time Series Analysis.
Applications: Photophysics of Extended Molecular Systems.
Group website: www.theochem.uni-frankfurt.de/
Beatrice Bussery-Honvault (CNRS-Universite de Bourgogne, Dijon, France)
Methodology: Quantum Chemistry; Long Range Interactions.
Applications: Molecular Collisions; Reactive Scattering; AstroChemistry.
Group website: scanr.enseignementsup-recherche.gouv.fr/person/idref121401596
Raffaela Cabriolu (Norwegian University of Science and Technology, Trondheim, Norway)
Methodology: Statistical Mechanics; Molecular Dynamics.
Applications: Condensed Phase; Materials.
Group website: www.ntnu.edu/employees/raffaelc
Patrizia Calaminici (CINVESTAV, Mexico City, Mexico)
Methodology: DFT; Molecular Dynamics.
Applications: Metals and Transition Metal Clusters; Zeolites; Fullerenes; Water Nucleation; Biomolecules.
Group website: quimica.cinvestav.mx/-Quienes-somos/Directorio/Investigadores/Dra-Calaminici-Patrizia
Monica Calatayud (Sorbonne University, Paris, France)
Methodology: Quantum Chemistry; Density Functional Theory.
Applications: Surface Science; Catalysis; Nano-Systems; Materials; Spectroscopy.
Group website: sites.google.com/site/calatayudantonino/home
Sofia Calero (Eindhoven University of Technology, Eindhoven, the Netherlands)
Methodology: Atomistic Simulations; Multiscale Methods; Molecular Dynamics; Forcefields; Machine Learning; RASPA code.
Applications: Renewables and Energy Efficiency; Porous Materials; Zeolites.
Group website: www.tue.nl/en/research/research-groups/materials-simulation-modelling/molecular-simulation-modelling
Maria Jose Calhorda (University of Lisbon, Lisbon, Portugal)
Methodology: Quantum Chemistry.
Applications: Mechanisms of Organometallic Reactions; Catalysis.
Group website: ciencias.ulisboa.pt/en/perfil/mjcalhorda
Carmen J. Calzado (Universidad de Sevilla, Sevilla, Spain)
Methodology: Quantum Chemistry.
Applications: Materials.
Group website: www.researchgate.net/profile/Carmen_Calzado
Chiara Cammarota (King's College, London, U.K.)
Methodology: Statistical Mechanics.
Applications: Disordered Systems; Glasses; Spin Glasses; Slow Dynamics; Aging.
Group website: www.kcl.ac.uk/people/chiara-cammarota
Eva Campo (Bangor University, Gwynedd, U.K.)
Methodology: Atomistic Simulations.
Applications: Materials; Opto-Nano-Mechanics.
Group website: research.bangor.ac.uk/portal/en/researchers/eva-campo
Elena Cannuccia (University of Aix Marseille, Marseille, France)
Methodology: Quantum Chemistry; Density Functional Theory; GW.
Applications: Condensed Matter; Nano-Systems; Electronic Properties of Solid-State Materials.
Group website: www.elenacannuccia.com
Chiara Cappelli (SNS Pisa, Pisa, Italy)
Methodology: Polarizable Continuum Model; Response Theory.
Applications: Polymeric Materials; Collagen; Spectroscopy in Solutions; Chiral Spectra.
Group website: embedlab.sns.it/index.php/people/chiara-cappelli/
Sara Capponi (IBM Almaden Research Center, San Jose, California, U.S.A.)
Methodology: Atomistic Simulations; Biosimulations; Machine Learning.
Applications: Biological Systems; Cellular Engineering.
Group website: researcher.watson.ibm.com/researcher/view_group.php?id=7568
Heather Carlson (University of Michigan, Ann Arbor, Michigan, U.S.A.)
Methodology: Databases; Structure-Based Drug Discovery.
Applications: Protein Mechanisms and Regulation; Drug Design; Protein-Ligand Databases.
Group website: pharmacy.umich.edu/carlson-lab
Emily Carter (Princeton University, Princeton, New Jersey, U.S.A.)
Methodology: Multi-Scale Modeling; Multi-Reference CI; Linear-Scaling Methods; DFT; Kinetic Monte Carlo.
Applications: Materials for Sustainable energy; Solar Energy; Solid Oxide Fuel cells; Biofuels; Lightweight Metal Alloys for Fuel-Efficient Vehicles and Fusion Reactor Walls.
Group website: carter.princeton.edu
Maytal Caspary-Toroker (Technion, Haifa, Israel)
Methodology: Quantum Chemistry.
Applications: Renewable Energy Sources; Photovoltaics; Solid Oxide Fuel Cells; Water Splitting; Metal Oxide Surfaces and Interfaces.
Group website: computationalmaterials.net.technion.ac.il
Emilie Cauet (Universite Libre de Bruxelles, Brussels, Belgium)
Methodology: Atomistic Modeling.
Applications: Protein-DNA Interface; Radiation DNA damage; Charge Transport; Mass-Spectrometry Based Metabolomics.
Group website: www.ulb.ac.be//cpm/people/ecauet
Simonetta Cavalli (National Research Council, Italy)
Methodology: Quantum Chemistry.
Applications: Chemical Dynamics.
Group website: www.researchgate.net/profile/Simonetta_Cavalli
Galina Chaban (NASA Ames Research Center, Moffet Field, California, U.S.A.)
Methodology: Quantum Chemistry; Models for Vibrational Spectra.
Applications: Molecular Properties and Structure.
Group website: www.msg.chem.iastate.edu/group/former_members/Galina2.html
Anne Chaka (Pacific Northwest National Laboratory, Richland, Washington, U.S.A.)
Methodology: Quantum Chemistry.
Applications: Atomistic Simulations.
Group website: www.pnnl.gov/science/staff/staff_info.asp?staff_num=7797
Gilberte Chambaud (University Paris-Est, Marne-la-Vallee, France)
Methodology: Quantum Chemistry.
Applications: Spectroscopy; Metal Clusters; Nanowires.
Group website: www.ae-info.org/ae/Member/Chambaud_Gilberte
Chia-en Angelina Chang (University of California Riverside, Riverside, U.S.A.)
Methodology: Molecular Modeling.
Applications: Molecular Recognition; Computer-Aided Ligand/Receptor Design and Discovery.
Group website: research.chem.ucr.edu/groups/chang/index.html
Hsiu-Hua (Agnes) Chang (National Dong Hwa University, Taiwan)
Methodology: Quantum Chemistry.
Applications: Molecular Structure; Spectroscopy; Organometalic Complexes.
Group website: tns.ndhu.edu.tw/~ichem/English/Teacher/Hsui%20Hua%20Chang.htm
Debarati Chatterjee (Indian Institute of Technology, Palakkad, India)
Methodology: Statistical Mechanics.
Applications: Biopolymers.
Group website: sites.google.com/site/chdebarati
Srabanti Chaudhury (Indian Institute of Science Education and Research, Pune, India)
Methodology: Equilibrium and Non-Equilibrium Statistical Mechanics.
Applications: Biomolecules; Soft Matter.
Group website: www.iiserpune.ac.in/~srabanti/index.html
Hai-Ping Cheng (University of Florida, Gainesville, Florida, U.S.A.)
Methodology: Density Functional Theory; Non-Equilibrium Green Functions; Multiple Scattering Theory; Multi-Scale Simulations.
Applications: Electron Transport; Molecular and Nanojunctions; Hybrid Low-Dimensional Systems; Oxides and Water.
Group website: users.clas.ufl.edu/hping/index1.htm
Hsiu-Yao Cheng (Tunghai University, Taichung, Taiwan)
Methodology: Quantum Chemistry.
Applications: Temporary Anions; Molecules on Surfaces.
Group website: web.thu.edu.tw/hycheng/www/
Qianyi Cheng (University of Memphis, Memphis, Tennessee, U.S.A.)
Methodology: Molecular Dynamics; Quantum Chemistry.
Applications: Biochemistry; Enzymatic Reactions; Astrochemistry; Metal-Containing Molecules.
Group website: www.researchgate.net/profile/Qianyi_Cheng
Margaret Cheung (University of Houston, Houston, Texas, U.S.A.)
Methodology: Coarse-Grained Molecular Simulation; Atomistic Molecular Simulation; Bioinformatic Data-Mining.
Applications: Statistical Properties and the Electronic Structure of Soft Materials; Self-Assembled Behavior at Nanoscale.
Group website: sites.google.com/nsm.uh.edu/cheung
Yeoungsu Cho (University of Houston, Houston, Texas, U.S.A.)
Methodology: Atomistic Simulations; Data Science; Machine Learning.
Applications: Excited States; LEDs; Hybrid Organic-Inorganic Materials.
Group website: uh.edu/nsm/chemistry/people/profiles/yeongsu-cho/
Lillian Chong (University of Pittsburgh, Pittsburgh, Pennsylvania, U.S.A.)
Methodology: Atomistic Simulation Approaches for Sampling Rare but Fast Events; Simulation Approaches to Aid the Design of Protein Conformational Switches.
Applications: Protein Binding and Switching events; Protein Folding; Effects of Amino Acid Mutations at Protein-Protein Interfaces.
Group website: www.pitt.edu/~ltchong/Home.html
Clara Christ (Bayer AG, Berlin, Germany)
Methodology: Molecular Dynamics; Free Energy Calculations.
Applications: Drug Design.
Group website: www.linkedin.com/in/clara-christ-772874188
Ilaria Ciofini (Paris Tech, CNRS, Paris, France)
Methodology: Quantum Chemistry; DFT.
Applications: Molecular Spintronics; Magnetic Couplings.
Group website: www.quanthic.fr/team-members
Paulette Clancy (Cornell University, Ithaca, New Youk, U.S.A.)
Methodology: Atomic- and Molecular-Scale Modeling of Semiconductor Materials; Stochastic Simulations; Kinetic Monte Carlo.
Applications: Si and Si-Rich Materials; Organic Electronics; Organic/Inorganic Hybrids.
Group website: www.cheme.cornell.edu/faculty-directory/paulette-clancy
Aurora Clark (University of Utah, Salt Lake City, Utah, U.S.A.)
Methodology: Force-Fields; QM/MM; Quantum Chemistry; Statistical Mechanics; Data Analytics. Software: ForceFit, ChemNetworks.
Applications: Metal Reactions in Environment; Liquid-Liquid Separation of Metals; Metal Reactions in Solutions.
Group website: aclark.chem.wsu.edu
Carine Clavaguera (CNRS and Paris Saclay University, Orsay, France)
Methodology: Quantum Chemistry; QM/MM; Polarizable Force-fields.
Applications: Lanthanide Chemistry; Aqueous Solutions; Infrared Spectroscopy.
Group website: https://www.researchgate.net/profile/Carine_Clavaguera
Cecilia Clementi (Rice University, Houston, Texas, U.S.A.)
Methodology: Goarse-Grained Models.
Applications: Protein Structure and Folding.
Group website: chemistry.rice.edu/FacultyDetail.aspx?RiceID=238
Kristina D. Closser (Fresno State, Fresno, California, U.S.A.)
Methodology: Quantum Chemistry.
Applications: X-Ray Spectroscopy; Photodegradation.
Group website: kclosser.wixsite.com/research
Elena Laura Coitino (University of the Republic, Uruguay)
Methodology: Physical Simulations; Quantum Chemistry.
Applications: Biochemistry; Enzymes; Pharmacology.
Group website: www.researchgate.net/profile/Elena_Laura_Coitino
Jacqueline Cole (University of Cambridge, Cambridge, U.K.)
Methodology: Computational Screening and Materials Design.
Applications: Photovoltaic Materials; DSSCs; Optical Data Storage; Non-linear Materials.
Group website: www.phy.cam.ac.uk/directory/colej
Cecilia Coletti (University G. d'Annunzio, Chieti-Pescara, Italy)
Methodology: DFT; Molecular Modeling.
Applications: Pharmaceuticals.
Group website: www.unich.it/ugov/person/1260
Coray Colina (University of Florida, Gainesville, Florida, U.S.A.)
Methodology: Physical Simulations.
Applications: Polymeric Materials; Materials under Extreme Temperature and Pressure; Biomedical Materials
Group website: colina.chem.ufl.edu
Susan Colwell (University of Cambridge, Cambridge, U.K.)
Methodology: DFT; Time-Dependent DFT; Current Density Functional.
Applications: Molecular Properties.
Group website: www-jmg.ch.cam.ac.uk/oldchem/staff/smc.html
Julia Contreras-Garcia (CNRS, Sorbonne Universites, UPMC, Paris, France)
Methodology: Quantum Chemistry, Topological analysis, Chemical bonding theories, NCI.
Applications: Exotic Bonding Patterns; Solids; Polymorphs.
Group website: www.lct.jussieu.fr/pagesperso/contrera
Michelle Coote (Finders University, Adelaide, Australia)
Methodology: Quantum Chemistry; Kinetics Modeling; Experiment.
Applications: Reaction Mechanisms; Physical Organic Chemistry; Polymerization; Electrostatic Catalysis.
Group website: cootelab.com
Sonia Coriani (Technical University of Denmark, Lyngby, Denmark)
Methodology: Electronic Structure; Higher-Order Molecular Properties.
Applications: Molecular Properties using Correlated Methods.
Group website: www.dtu.dk/english/service/phonebook/person?id=119775&cpid=215189&tab=2&qt=dtupublicationquery
Clemence Corminboeuf (EPFL, Lausanne, Switzerland)
Methodology: DFT.
Applications: Organic Electronic Materials.
Group website: lcmd.epfl.ch
Marta Corno (University of Turin, Turin, Italy)
Methodology: Quantum Chemistry.
Applications: Biomaterials; Astrochemistry; Pharmaceuticals; Energy; Hydrogen-Based Energy Solutions.
Group website: www.researchgate.net/profile/Marta-Corno
Girogina Corongiu (University of Insubria, Como, Italy)
Methodology: Ab Initio; Parallel Algorithms; Statistical Mechanics.
Applications: Liquids; Biomolecules; Pharmacological Molecules.
Group website: www.researchgate.net/profile/Giorgina_Corongiu
Ines Corral Perez (Universidad Autonoma de Madrid, Mardid, Spain)
Methodology: Electronic Structure; Molecular Dynamics.
Applications: Biological Systems; Molecular Materials.
Orkid Coskuner-Weber (Turk-Alman Universitesi, Istanbul, Turkey)
Methodology: Ab Initio Molecular Dynamics; Semiempirical Methods; Classical Molecular Dynamics; Monte Carlo; Transition Path Sampling.
Applications: Biocomplexes, Biomolecules and Biometallic Species; Mechanisms of Ligand-Receptor Interactions; Protein Folding and Misfolding; Hydration.
Group website: www.researchgate.net/profile/Orkid_Coskuner2
Zoe Cournia (Biomedical Research Foundation of the Academy of Athens, Greece)
Methodology: Molecular Dynamics; Monte Carlo; Quantum Chemistry; Force Fields; Free Energy Perturbation.
Applications: Virtual Screening; Computer-Aided Drug Design; Lead Optimization; Structure-Function Relationships in Biomolecules; Nanoparticle.
Group website: www.bioacademy.gr/faculty-details/H80/zoe
Kaline Coutinho (Sao Paulo University, Sao Paulo, Brazil)
Methodology: Quantum Chemistry; Monte Carlo; QM/MM.
Applications: Solvent Effects.
Group website: buscatextual.cnpq.br/buscatextual/visualizacv.do?metodo=apresentar&id=K4782534H0
Hazel Cox (University of Sussex, Brighton, U.K.)
Methodology: Quantum Chemistry; DFT; TDDFT.
Applications: Multiply Charged Metal Ligand Complexes; Transition Metals.
Group website: www.sussex.ac.uk/lifesci/coxlab
Ioana Cozmuta (NASA Ames Research Center, Ames, California, U.S.A.)
Methodology: Molecular Dynamics; Hybrid MD; Reactive Force Fields.
Applications: Surfaces; Membranes; Materials.
Group website: spacetechsummit.org/team-member/ioana-cozmuta/
Deborah Crittenden (University of Canterbury, Christchurch, New Zealand)
Methodology: Quantum Chemistry; Molecular Dynamics.
Applications: Atmospheric Chemistry; Hydration; Molecular Magnets.
Group website: www.canterbury.ac.nz/bic/contact-us/people/deborah-crittenden.html
Anna Croft (University of Nottingham, Nottingham, U.K.)
Methodology: Electronic Structure; Molecular Dynamics; Atomistic and Coarse-Grained Modeling.
Applications: Chemical Mechanisms and Molecular Recognition; Ionic Liquids; Free Radicals; Proteinaceous and Enzyme Chemistry; Polyphenolics.
Group website: www.nottingham.ac.uk/engineering/departments/chemenv/people/anna.croft
Monica Olvera de la Cruz (Northwestern University, Evanston, Illinois, U.S.A.)
Methodology: Atomistic Simulations; Statistical Mechanics.
Applications: Elastic Shells; Ionic Gels; Liquid Interfaces; Self Assembly; Complex Fluids.
Group website: aztec.ms.northwestern.edu/
Leticia Cugliandolo (Pierre and Marie Curie University, Paris, France)
Methodology: Statistical Mechanics.
Applications: Non-equilibrium Dynamics; Spin-Glasses.
Group website: www.lpthe.jussieu.fr/~leticia
Miroslava Cuperlovic-Culf (University of Ottawa, Ottawa, Canada)
Methodology: Atomistic Simulations; Bioinformatics; Cheminformatics; Machine Learning.
Applications: Computational Biology; Metabolomics.
Group website: https://med.uottawa.ca/bmi/en/people/cuperlovic-culf-miroslava
Herma Cuppen (Radboud University Nijmegen, Nijmegen, The Netherlands)
Methodology: Kinetic Monte Carlo; Molecular Dynamics; Quantum Chemistry.
Applications: Interstellar Ices; Molecular Crystals; Clathrate Hydrates.
Group website: www.theochem.ru.nl/~hcuppen
Isabella Daidone (University of L'Aquila, L'Aquila, Italy)
Methodology: QM/MM; Statistical Mechanics.
Applications: Protein Folding; Reactions in Proteins; Drug Design.
Group website: www.tcpc.univaq.it/images/isabella
Ana Damjanovic (Johns Hopkins University, Baltimore, Maryland, U.S.A.)
Methodology: Quantum Chemistry; Molecular Dynamics.
Applications: Photosynthesis; Effect of pH on Biomolecular Processes.
Group website: biophysics.jhu.edu/directory/ana-damjanovic
Chantal Daniel (University of Strasbourg, CNRS, Strasbourg, France)
Methodology: Quantum Chemistry; Quantum Dynamics.
Applications: Excited States; Photochemistry; Photophysics; Organometallic Compunds.
Group website: quantique.u-strasbg.fr
Lilian P. Davila (University of California Merced, Merced, California, U.S.A.)
Methodology: Molecular Dynamics; Finite Element Analysis; Multiscale Modeling; High Performance Computing.
Applications:Bulk and Nanoscale Materials; Amorphous and Porous Materials.
Group website: eng.ucmerced.edu/people/ldavila
Rumi De (Indian Institute of Science Education and Research, Kolkata, India)
Methodology: Simulations.
Applications: Cellular Mechanosensing.
Group website: www.iiserkol.ac.in/~rumi.de/
Carol Deakyne (University of Missouri-Columbia, Columbia, Missouri, U.S.A.)
Methodology: Quantum Chemistry.
Applications: Hydrogen-Bonded Systems; Bioenergetics; Reactions at Silica Surfaces; Decomposition of Nitramine Propellants.
Group website: chemistry.missouri.edu/people/deakyne
Ananya Debnath (Indian Institute of Technology, Jodhpur, India)
Methodology: Multiscale Modeling; Path Integrals.
Applications: Protein-Membrane Biophysics; Water Dynamics near Interfaces; Polymers. Chemical Dynamics.
Group website: https://sites.google.com/site/ananyadebnath2012/
Pallavi Debnath (Indian Institute of Technology Roorkee, Roorkee, India)
Methodology: Statistical Mechanics.
Applications: Polymers; Complex Fluids.
Group website: sites.google.com/site/pallavidebnathiitr
Alessandra Degli-Esposti (Institute for Organic Synthesis and Photoreactivity, Bologna, Italy)
Methodology: Quantum Chemistry; Density Functional Theory.
Applications: Photoinduced Processes; Electron Transfer; Organometallics.
Group website: www.isof.cnr.it/?q=Degli%20Esposti%20Alessandra
Janet Del Bene (Youngstown State University, Youngstown, Ohio, U.S.A.)
Methodology: Ab Initio Molecular Dynamics; Quantum Chemistry.
Applications: Hydrogen Bonding; Spin-Spin Couplings; IR Spectra of H-Bonded Systems.
Group website: web.ysu.edu/gen/stem/Dr._Janet_E._Del_Bene_m184.html
Lucie Delemotte (KTH Royal Institute of Technology, Stockholm, Sweden)
Methodology: Molecular Dynamics; Enhanced Sampling Simulations.
Applications: Biomolecules; Membrane Proteins; Conformational Sampling.
Group website: www.biophysics.se/index.php/members/lucie-delemotte/
Raffaella Demichelis (Curtin University, Perth, Australia)
Methodology: Molecular Dynamics; Quantum Chemistry.
Applications: Crystal Growth; Biomineralization; Carbon and Inorganic Nanotubes; Vibrational Spectroscopy; Mineral-Fluid Interfaces.
Group website: staffportal.curtin.edu.au/staff/profile/view/Raffaella.Demichelis/
Evelyn Deplazes (Curtin University, Perth, Australia)
Methodology: Multiscale Modeling; Docking; Atomistic Simulations.
Applications: Peptide-Membrane Interactions; Toxins; Spider-Venom Pharmaceuticals.
Group website: staffportal.curtin.edu.au/staff/profile/view/Evelyne.Deplazes
Merce Deumal (University of Barcelona, Barcelona, Spain)
Methodology: Quantum Chemistry.
Applications: Multifunctional Materials; Bistability; Molecular Magnetism; Electrical Conductivity.
Group website: www.researchgate.net/profile/Merce_Deumal
Cristina Diaz (Universidad Autonoma de Madrid, Madrid, Spain)
Methodology: Quantum Dynamics.
Applications: Molecules on Surfaces; Reactions and Scattering; Catalysis; Doubly Ionized States.
Group website: uam.academia.edu/CristinaDiaz
Marjolein Dijkstra (Utrecht University, Utrecht The Netherlands).
Methodology: Molecular Dynamics; CPMD; Monte-Carlo Simulations.
Applications: Soft Condensed Matter.
Group website: www.staff.science.uu.nl/~dijks109
Ruxandra Dima (University of Cincinnati, Cincinnati, U.S.A.)
Methodology: Atomistic Modeling; Multiscale Approaches; Statistical Mechanics.
Applications: Mechanical Response in Cellular Protofilaments; Confinement and Crowding in Muscle Proteins; Role of Protein-Protein Interactions in the Immune Response and Synaptic Processes.
Group website: researchdirectory.uc.edu/p/dimari
Katharina Doblhoff-Dier (Leiden University, Leiden, The Netherlands)
Methodology: Molecular Dynamics; Quantum Monte-Caro; Quantum Chemistry; Embedding.
Applications: Electrochemistry; Solid-Electrolyte Interfaces; Molecules on Metal Surfaces; Molecules in Strong Fields.
Group website: https://www.universiteitleiden.nl/en/staffmembers/katharina-doblhoff-dier#tab-1
Helena Dodziuk (Institute of Physical Chemistry, Polish Academy of Sciences, Warsaw, Poland)
Methodology: Quantum Chemistry.
Applications: Chiral Molecules; Cyclodextrins; Highly Strained Hydrocarbons; Fullerenes and Nanotubes; Topological chemistry
Group website: www.researchgate.net/profile/Helena_Dodziuk2
Carmen Domene (King's College London, London, U.K.)
Methodology: Atomistic Simulations; Quantum Chemistry; Molecular Dynamics; Carr-Parinello MD; Coarse-Grained MD; Free Energy Methods; Polarizable Force Fields.
Applications: Biomolecules; Ion Channels; Lipid-Protein Interactions; Electroporation; Enzymes; Neutron Scattering.
Group website: kclpure.kcl.ac.uk/portal/en/persons/carmen-domene-nunez(41cacd0c-3d56-40dc-af48-84e1ac862ff0).html
Sijia Dong (Northeastern University, Boston, Massachusetts, U.S.A.)
Methodology: Quantum Chemistry; Molecular Dynamics; Multiscale Modeling; Machine Learning.
Applications: Biomolecules; Materials.
Group website: sijiadong.com
Elena Dormidontova (University of Connecticut, Storrs, Connecticut, U.S.A.)
Methodology: Physical Simulation; Statistical Mechanics.
Applications: Thermodynamics and Kinetics of Self-Assembly; Biomedical Applications of Polymers and Nanoparticles; Ligand-Receptor and Donor-Acceptor Interactions; Adsorption and Phase Behavior; Micellization and Network Formation.
Group website: www.ims.uconn.edu/elena-dormidontova/
Nadja Doslic (Ruder Boskovic Institute, Zagreb, Croatia)
Methodology: Quantum Chemistry; Non-Adiabatic MD.
Applications: Hydrogen Storage Materials.
Group website: www.irb.hr/eng/About-RBI/People/Nada-Doslic
Marie-Liesse Doublet (CNRS, Montpellier, France)
Methodology: Quantum Chemistry.
Applications: Energy Materials; Electrochemistry.
Group website: c tmm.icgm.fr/doublet
Arti Dua (Indian Institute of Technology, Madras, India)
Methodology: Statistical Mechanics.
Applications: Stochastic Processes in Chemistry and Biology; Proteins.
Group website: chem.iitm.ac.in/faculty/arti/a
Kateri DuBay (University of Virginia, Charlottesville, Virginia, U.S.A.)
Methodology: Statistical Mechanics.
Applications: Self-Assembly; Polymers.
Group website: chemistry.as.virginia.edu/people/profile/khd2t
Elise Duboue-Dijon (CNRS, Paris, France)
Methodology: Classical and Ab Initio Molecular Dynamics; Empirical Valence Bond.
Applications: Biomolecular Hydration Dynamics; Enzyme Catalysis; Ions; Nucleic Acids.
Group website: www-lbt.ibpc.fr/people/duboue-dijon
Olga Dudko (University of California San Diego, San Diego, California, U.S.A.)
Methodology: Statistical Mechanics; Atomistic Simulations.
Applications: Single-Molecule Experiments and Properties; Folding.
Group website: dudko.ucsd.edu/
Dorothy Duffy (University College London, London, U.K.)
Methodology: Quantum Chemistry; Atomistic Simulations; Metadynamics.
Applications: Fusion Materials; Radiation Damage; Biomineralization.
Group website: www.cmmp.ucl.ac.uk/~dmd
Elise Dumont (Ecole Normale Superieure de Lyon, Lyon, France)
Methodology: Quantum Chemistry; DFT; QM/MM.
Applications: DNA Leisions.
Group website: perso.ens-lyon.fr/elise.dumont
Tina Duren (University of Bath, Bath, U.K.)
Methodology: Atomistic simulations.
Applications: Porous Materials; MOFs; Absorption and Diffusion in Nanoporous Solids.
Group website: www.bath.ac.uk/chem-eng/people/duren
Meenakshi Dutt (Rutgers, New Brunswick, New Jersey, U.S.A.)
Methodology: Mesoscopic Models for Simulations of Soft Matter.
Applications: Soft Materials, such as Lipid, Polymer, or Peptide Based Systems.
Group website: sol.rutgers.edu/~md860
Dassia Egorova (Christian-Albrechts-Universitaet zu Kiel, Kiel, Germany)
Methodology: Quantum and Classical Dynamics.
Applications: Coherent Charge and Energy Transfer; Non-Adiabatic Dynamics; Photovoltaics; Plasmons.
Group website: www.theo.chemie.tu-muenchen.de/homepages/egorova/
Odile Eisenstein (Montpellier University, Montpellier, France)
Methodology: Quantum Chemistry.
Applications: Catalysis.
Group website: ctmm.icgm.fr/spip.php?rubrique76&lang=fr
Nadia Elghobashi-Meinhardt (Freie Universitaet Berlin, Berlin, Germany)
Methodology: Molecular Dynamics; QM/MM; Docking; Homology Modeling.
Applications: Biomolecules; Protein-Ligand Binding.
Group website: agknapp.chemie.fu-berlin.de/agknapp/?menu=idgroup3&page=idgroup3
Valentina Erastova (University of Edinburgh, Edingburgh, U.K.)
Methodology: Atomistic Simulations.
Applications: Materials and Interfaces.
Group website: erastova.xyz
Ewa Erdmann (Gdansk University of Technology, Gdansk, Poland)
Methodology: Quantum Chemistry; Statistical Mechanics; Monte Carlo.
Applications: Ion-Molecule Collisions; Ionization; Charge Transfer; Molecular Fragmentation.
Group website: pg.edu.pl/en/p/ewa-erdmann-249913
Marie Ericsson (University of Uppsala, Uppsala, Sweden)
Methodology: Quantum Information Theory.
Applications: Quantum Computing.
Group website: www.pac.uu.se/ViewPage.action?siteNodeId=30294&languageId=1&contentId=-1
Debbi Evans (University of New Mexico, Albuquerque, New Mexico, U.S.A.)
Methodology: Quantum Dynamics in Complex Materials.
Applications: Dendrimers; Self-Assembled Monolayers; Excitons in Polymeric Muscles.
Group website: www.unm.edu/~debi
Elisa Fadda (National University of Ireland, Maynooth, Ireland)
Methodology: DFT; Molecular Dynamics.
Applications: Biophysics.
Group website: www.maynoothuniversity.ie/people/elisa-fadda
Maria Noelia Faginas Lago (University of Perugia, Perugia, Italy)
Methodology: Quantum Chemistry; Molecular Dynamics; Force-Fields.
Applications: Hydrogen Storage; Atmospheric Chemistry; Astrochemistry.
Group website: faginaslago.weebly.com/
Shirin Faraji (Heinrich-Heine University, Duesseldorf, Germany)
Methodology: Multidimensional Non-Adiabatic Quantum Dynamics; QM/MM.
Applications: Linear and Non-linear Spectroscopy; Biomolecules; DNA Photorepair.
Group website: www.farajilab.hhu.de/en
Elke Fasshauer (University of Tuebingen, Tuebingen, Germany)
Methodology: Quantum Dynamics; Relativistic Quantum Chemistry; HARDRoC Code.
Applications: Time-Resolved Spectroscopy; Interatomic Coulomb Decay; Electron Transfer Processes.
Carla Figueira de Morisson Faria (University College London, London, U.K.)
Methodology: Quantum Mechanics.
Applications: Strong Filed Phenomena; Attosecond Dynamics.
Group website: www.homepages.ucl.ac.uk/~ucapcfi/
Rosa Di Felice (University of Southern California, Los Angeles, California, U.S.A.)
Methodology: Quantum Chemistry; Atomistic Simulations.
Applications: Charge Transport in DNA; Bio-Inorganic Interfaces.
Group website: dornsife.usc.edu/cf/faculty-and-staff/faculty.cfm?pid=1044323
Berta Fernandez-Rodriguez (University of Santiago De Compostela, Santiago De Compostela, Spain)
Methodology: Quantum Chemistry; Dalton code.
Applications: Intermolecular Interactions in Van der Waals and H-Bonded Complexes.
Group website: www.usc.es/ciqus/en/general-information/staff/berta-fernandez-rodriguez
Marivi Fernandez-Serra (Stony Brook University, Stony Brook, New York, U.S.A.)
Methodology: Path-Integrals MD; DFT; Ab Intio MD.
Applications: Condensed Phase; Interfaces; Water-Ferroelectric Films Interactions; Metal-Organic Frameworks.
Group website: mini.physics.sunysb.edu/~marivi/
Kristen Fichthorn (Penn State University, University Park, Pennsylvania, U.S.A.)
Methodology: Atomistic Simulations; Monte Carlo; Molecular Dynamics; Quantum Mechanics.
Applications: Materials; Surfaces; Thin-Film Epitaxy.
Group website: www.che.psu.edu/faculty/fichthorn/
Suzanne Fielding (Durham University, Durham, U.K.)
Methodology: Theoretical and Computational Rheology; Statistical Mechanics.
Applications: Complex Fluids (Polymers, Surfactants, Liquid Crystals, Colloids, Emulsions).
Group website: community.dur.ac.uk/suzanne.fielding/index.html
Claudia Filippi (University of Twente, Enschede, The Netherlands)
Methodology: Quantum Chemistry; Quantum Monte Carlo; Multi-Scale Modeling; Champ Code.
Applications: Biomolecules; Excited States.
Group website: bes.tnw.utwente.nl/
Marta Filizola (Icahn School of Medicine at Mount Sinai, New York, New York, U.S.A.)
Methodology: Physical Simulation; Bioinformatics.
Applications: Signal Transduction Processes; Molecular Recognition.
Group website: www.filizolalab.org/
Karin Fink (Karlsruhe Institute of Technology, Karlsruhe, Germany)
Methodology: Atomistic Simulations.
Applications: Nanostructured; Magnetism; Lipid Bilayers; Surface Chemistry.
Group website: www.ipc.kit.edu/theochem/678.php
Heike Fliegl (Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen, Germany)
Methodology: Quantum Chemistry; Response Theory.
Applications: Magnetic Properties; Magnetically Induced Ring Currents; Aromaticity; Chirality.
Group website: heikef.github.io/#
Sarai Dery Folkestad (Norwegian University of Science and Technology, Trondheim, Norway)
Methodology: Quantum Chemistry; Many-Body Methods; Coupled-Cluster/Equation-of-Motion Coupled-Cluster; Multi-Scale Methods; Free-Electron States; eT code; Q-Chem code.
Applications: Spectroscopy.
Group website: www.researchgate.net/profile/Sarai-Folkestad
Celia Fonseca-Guerra (Vrije University, Amsterdam, The Netherlands)
Methodology: DFT; Chemical Analyses Methods; Voronoi Deformation Density Charges; ADF code.
Applications: DNA; H-bonding; Industrial Chemistry.
Group website: www.few.vu.nl/~guerra/
Lucy Forrest (NINDS, National Institute of Health, Bethesda, Maryland, U.S.A.)
Methodology: Atomistic Simulations; Multiscale Modeling.
Applications: Membrane Proteins.
Group website: neuroscience.nih.gov/ninds/Faculty/Profile/lucy-forrest.aspx
Irmgard Frank (University of Hannover, Hannover, Germany)
Methodology: DFT for Open-Shell Systems; QM/MM.
Applications: Photochemistry; Electrochemistry; Mechanically Induced Chemistry; Surface Chemistry.
Group website: www.theochem.uni-hannover.de/frank.html
Lisa Fredin (Lehigh University, Bethlehem, Pennsylvania, U.S.A.)
Methodology: Quantum Chemistry.
Applications: Solar Energy; Catalysis; Disorder in Materials.
Group website: chemistry.cas.lehigh.edu/people/lisa-fredin
Alexandra Freidzon (National Research Nuclear University MEPhI, Moscow, Russia).
Methodology: Quantum Chemistry; QM/MM.
Applications: Excited-State Processes; Photovoltacs.
Group website: www.researchgate.net/profile/Alexandra_Freidzon
Sylwia Freza (University of Gdansk, Gdansk, Poland)
Methodology: Quantum Chemistry.
Applications: Molecular Anions; Redox Chemistry; Peptides.
Group website: www.researchgate.net/profile/Sylwia_Freza
Elisa Frezza (Université Paris Cité, Paris, France)
Methodology: Atomistic Simulations; Coarse-Graining; Molecular Dynamics.
Applications: Structure-Property Relationship in Biomolecules; RNA Translation.
Group website: www.citcom.cnrs.fr/en/192-2/team-molecular-mechanisms-of-viral-rna-translation/name/elisa-frezza-1/
Charlotte Froese-Fischer (University of British Columbia, Vancouver, British Columbia)
Methodology: Quantum Mechanics.
Applications: Atomic Structure.
Group website: www.cs.ubc.ca/~cff/
Maria Fyta (Stuttgart University, Stuttgart, Germany)
Methodology: Monte-Carlo; Molecular Dynamics; Force Fields; Parametrized Tight-Binding; Quantum Chemistry; DFT; Multiscale Modeling.
Applications: Biomaterials; DNA Translocation through Pores; Nanostructures; Diamondoids.
Group website: www.icp.uni-stuttgart.de/~icp/Maria_Fyta
Emanuela De Gado (Georgetown University, Washington D.C., U.S.A.)
Methodology: Statistical Mechanics.
Applications: Materials; Amorphous Solids; Gels; Glasses.
Group website: physics.georgetown.edu/users/emanuela-delgado
Laura Gagliardi (The University of Chicago, Chicago, Illinois, U.S.A.)
Methodology: Multi-Reference Methods; Relativistic Effects; Multiscale Modeling; Molcas code.
Applications: Chemistry of Heavy Elements; Renewable Energy; Catalysis.
Group website: gagliardigroup.uchicago.edu
Marie-Pierre Gaigeot (University of Evry, Evry, France)
Methodology: Multi-Scale Molecular Dynamics; Ab Initio MD; QM-MM-MD.
Applications: Vibrational Spectroscopy; Chemical Reactivity.
Group website: mpgaigeot-research.fr/Labo/Presentation_%28ENGLISH%29.html
Agnieszka Gajewicz (University of Gdansk, Gdansk, Poland)
Methodology: QSAR; Cheminformatics.
Applications: Pharmaceuticals; Toxicity; Nanoparticles.
Group website: www.researchgate.net/profile/Agnieszka_Gajewicz
Annia Galano (Metropolitan Autonomous University Iztapalapa, Mexico City, Mexico)
Methodology: Computational Chemistry.
Applications: Reactivity; Biochemistry; Radicals.
Group website: www.researchgate.net/profile/Annia_Galano
Daria Ruth Galimberti (Radboud University Nijmegen, Nijmegen, The Netherlands)
Methodology: Molecular Dynamics; DFT; Spectroscopy Modeling.
Applications: Surfaces; Interfaces; Vibrational Spectroscopy; Interfacial Spectroscopy.
Group website: www.theochem.ru.nl/~galimbed
Giulia Galli (University of Chicago, Chicago, Illinois, U.S.A.)
Methodology: DFT; MD; GW.
Applications: Materials for Energy Conversion.
Group website: galligroup.uchicago.edu
Paola Gallo (University Roma Tre, Roma, Italy)
Methodology: Statistical Mechanics; Molecular Dynamics.
Applications: Water; Aqueous Solutions; Glasses.
Group website: webusers.fis.uniroma3.it/~gallop
Maria Ganchenkova (National Research Nuclear University MEPHI, Moscow, Russia)
Methodology: Atomistic Simulations.
Applications: Materials.
Group website: www.researchgate.net/profile/Maria_Ganchenkova2
Neha Gandhi (Queensland University, Brisbane, Australia)
Methodology: Molecular dynamics, Computational biophysics, Biomolecular modeling, Structural bioinformatics .
Applications: Rational Design of Biomolecules; Protein Biochemistry; Membrane Proteins.
Group website: staff.qut.edu.au/staff/neha.gandhi
Sophya Garashchuk (University of South Carolina, Columbia, South Carolina, U.S.A.)
Methodology: Approximate Quantum Dynamics for Extended Systems.
Applications: Proton Transfer; Gas-phase Reactions; Graphene.
Group website: www.chem.sc.edu/people/facultyStaffDetails.asp?SID=83
Anna Garden (University of Otago, Dunedin, New Zealand)
Methodology: Quantum Chemistry.
Applications: Catalysis; Nanoparticles.
Group website: neon.otago.ac.nz/research/alg
Barbara Garrison (Penn State University, University Park, Pennsylvania, U.S.A.)
Methodology: Molecular Dynamics; Coarse-Grained Mesoscopic Models.
Applications: Surface chemistry; Sputtering; Ablation.
Group website: galilei.chem.psu.edu/
Rebeca Garcia-Fandino (University of Santiago de Compostela, Santiago de Compostela, Spain)
Methodology: Multiscale Modeling; Atomistic Simulations; Molecular Dynamics.
Applications: Supramolecular Assemblies; Molecules in Confined Environments; Lipid Membranes; Drug Delivery Systems.
Group website: rebecalab.com/
Nicola Gaston (The University of Auckland, Auckland, New Zealand)
Methodology: Quantum Chemistry.
Applications: Electronic and Optical Materials.
Group website: unidirectory.auckland.ac.nz/people/profile/n-gaston
Sibylle Gemming (Dresden Technical University, Dresden, Germany)
Methodology: Multi-Scale Materials Modeling; Non-Equilibrium Thermodynamics.
Applications: Sustainable Energy Management; Ion-Based Nanomaterials.
Group website: www.hzdr.de/db/Cms?pNid=2859
Janine George (BAM Institute, Berlin and Friedrich Schiller University Jena, Jena, Germany)
Methodology: Density Functional Theory; Materials Informatics.
Applications: Solid State; Transport Properties.
Group website: google scholar profile
Helene Gerard (Sorbonne University, Paris, France)
Methodology: Quantum Chemistry.
Applications: Chemical Reactivity; Catalysis; Inorganic and Organometallic Chemistry.
Group website: www.lct.jussieu.fr/pagesperso/helene
Renana Gershoni-Poranne (ETH, Zurich, Switzerland)
Methodology: Quantum Chemistry.
Applications: Organic and Organometallic Chemistry; Catalysis; Aromaticity; Dispersion; Metallophilic Interactions.
Group website: n.ethz.ch/~rporanne/
Rachel Getman (Ohio State University, Columbus, Ohio, U.S.A.)
Methodology: Atomistic Simulations; Molecular Modeling.
Applications: Catalysis; MOFs; Advanced Materials.
Group website: people.engineering.osu.edu/people/getman.11
Debashree Ghosh (Indian Association for the Cultivation of Science, Kolkata, India)
Methodology: Equation-of-Motion Coupled-Cluster Methods; DMRG; Effective Fragment Potential; Q-CHEM code.
Applications: Biomolecules.
Group website: iacs.res.in/faculty-profile.html?id=114
Pushpita Ghosh (Indian Institute of Science Education and Research, Thiruvananthapuram, India)
Methodology: Statistical Mechanics.
Applications: Biophysics; Self-Organization; Non-Equilibrium Phenomena.
Group website: sites.google.com/view/pushpita-ghosh/about-me?authuser=0
Sarbani Ghosh (Birla Institute of Technology and Science, Pilani, India)
Methodology: DFT; Molecular Dynamics.
Applications: Nanomaterials; Hydrogen Storage; Organic Electronic Devices.
Group website: www.bits-pilani.ac.in/pilani/sarbanighosh/profile
Eleonora Gianti (Temple University, Philadelphia, Pennsylvania, U.S.A.)
Methodology: Atomistic Simulations; Molecular Modeling.
Applications: Drug Design; Proton Channels.
Group website: scholar.google.com/citations?user=WCFZYX0AAAAJ&hl=en
Rebecca Gieseking (Brandeis University, Waltham, Massachusetts, U.S.A.)
Methodology: Quantum Chemistry; Molecular Dynamics.
Applications: Solar Energy; Electrochemistry.
Group website: www.brandeis.edu/chemistry/faculty/gieseking.html
Paraskevi (Evi) Gkeka (Sanofi RD, Paris, France)
Methodology: Molecular Dynamics; Enhanced Sampling; Machine Learning; Artificial Intelligence.
Applications: Allostery in Biomolecules; Computer-Aided Drug Design; Nanoparticle Design.
Group website: www.linkedin.com/in/paraskevi-evi-gkeka-4413a540
Vassiliki-Alexandra (Vanda) Glezakou (Oak Ridge National Laborator, Oak Ridge, Tennessee, U.S.A.)
Methodology: Quantum Chemistry; Molecular Dynamics; Data Science.
Applications: Separations; Catalysis; Heavy Metals Chemistry; CO2 Capture and Conversion.
Group website: www.ornl.gov/staff-profile/vanda-glezakou
Sharon Glotzer (University of Michigan, Ann Arbor, Michigan, U.S.A.)
Methodology: Materials Modeling; Bottom-up Building Block Assembly; High-Performance Computing.
Applications: Materials; Self-Assembly; Nanostructures.
Group website: che.engin.umich.edu/people/sharon-glotzer/
Olga Glukhova (Chernyshevsky National Research University, Saratov, Russia)
Methodology: Molecular Dynamics; Density Functional Theory.
Applications: Two-Dimensional Materials; Nanomaterials; Graphene.
Group website: www.sgu.ru/person/gluhova-olga-evgenevna/curriculum-vitae
Evelyn Goldfield (Wayne State University, Detroit, Michigan)
Methodology: Quantum Chemical Dynamics.
Applications: Bimolecular and Unimolecular Reactions; Photodissociation; Nonadiabatic Effects.
Group website: chem.wayne.edu/~evi/
Tamar Goldzak Mizrahi (Bar Ilan University, Bar Ilan, Israel)
Methodology: Quantum Chemistry.
Applications: Solid-State; Materials; Nanoscience.
Group website: scholar.google.co.il/citations?user=Am1PyrUAAAAJ&hl=iw
Dorothea Golze (Technical University Dresden, Dresden, Germany)
Methodology: GW.
Applications: 2D materials; Raman Spectroscopy; Core-Level Spectroscopy.
Maria Gomez (Mount Holyoke College, South Hadley, Massachusetts, U.S.A.)
Methodology: Monte Carlo; Graph Theory; Molecular Dynamics.
Applications: Proton Conduction in Fuel Cell Materials.
Group website: www.mtholyoke.edu/~magomez
Susana R. Gomez-Carrasco (Universidad de Salamanca, Spain)
Methodology: Quantum and Classical Dynamics.
Applications: Reaction Mechanisms; Gas-Phase Reactions; Photochemical Reactions; Spectroscopy of Open-Shell Species.
Group website: produccioncientifica.usal.es/investigadores/57174/detalle
Leticia Gonzalez (University of Vienna, Vienna, Austria)
Methodology: Quantum Chemistry; Quantum Dynamics; Non-adiabatic Dynamics; SHARC Code.
Applications: Computational Photochemistry and Spectroscopy; Photoinduced Dynamics; Laser Control.
Group website: theochem.univie.ac.at/index.php?id=2
Rosario Gonzalez-Ferez (University of Granada, Granada, Spain)
Methodology: Quantum Mechanics.
Applications: Molecules and Atoms in Electric Fields; Ultracold Molecules; Information Theory of D-dimensional Quantum Systems.
Group website: www.ugr.es/~rogonzal/index_en.html
Heather Gordon (Brock University, St. Catharines, Ontario, Canada)
Methodology: Statistical Mechanics; Monte Carlo; Molecular Dynamics.
Applications: Biomolecules.
Group website: www.brocku.ca/mathematics-science/departments-and-centres/chemistry/people/faculty/heather-gordon
Daria Gorelova (Brandenburg University of Technology Cottbus-Senftenberg, Cottbus, Germany)
Methodology: Quantum Electrodynamics; Quantum Mechanics; GW; TD-DFT.
Applications: Ultrafast Processes; X-Ray Spectroscopy; Electron and Spin Dynamics in Molecules and Solid State.
Group website: www.b-tu.de/en/fg-comp-materials
Jimena Gorfinkiel (The Open University, Milton Keynes, U.K.)
Methodology: Quantum Mechanics; Scattering Theory; R-matrix.
Applications: Electronic Resonances.
Group website: www.open.ac.uk/people/jg5433
Paola Gori-Giorgi (Microsoft Research AI4Science, Amsterdam, The Netherlands)
Methodology: DFT; SCE-DFT; LRC-DFT; Quantum Computing.
Group website: www.microsoft.com/en-us/research/people/pgorigiorgi
Sachi Gosavi (National Centre for Biological Sciences, Bangalore, India)
Methodology: Molecular Dynamics.
Applications: Protein Folding.
Group website: www.ncbs.res.in/faculty/shachi
Olga Goulko (Boise State University, Boise, Idaho, U.S.A.)
Methodology: Quantum Many-Body Theory; Diagrammatic Monte-Carlo; Statistical Mechanics.
Applications: Condensed Phase; Strongly Correlated Fermions.
Group website: physics.boisestate.edu/olgagoulko
Puja Goyal (Binghampton University, Binghamton, New York, U.S.A.)
Methodology: Semiempirical Electronic Structure Methods; Molecular Dynamics.
Applications: Light-Induced Processes in Materials and Biology.
Group website: www.pgoyal-group.org/people/pi
Stefanie Graefe (Friedrich Schiller University, Jena, Germany)
Methodology: Quantum Chemistry; Time-Dependent Quantum Mechanics; Strong Fields.
Applications: Molecules on Surfaces; Light-Matter Interaction; Plasmonics; SERS; TERS.
Group website: www.acp.uni-jena.de/graefe
Frauke Graeter (Heidelberg Institute for Theoretical Studies, Heidelberg, Germany)
Methodology: Molecular Dynamics; Quantum Chemistry; Multi-scale Modeling.
Applications: Proteins; Mechanobiology; Mechanosensing; Nanomaterials.
Group website: www.h-its.org/people/prof-dr-frauke-grater/
Renate Griffith (UNSW, Sydney, Australia)
Methodology: Molecular Mechanics; Homology Modeling; Docking; Visualization; Pharmacophores.
Applications: Computer-Aided Drug Design; Anti-HIV Drugs.
Group website: med.unsw.edu.au/people/associate-professor-renate-griffith
Bella Grigorenko (Moscow State University, Moscow, Russia)
Methodology: QM/MM; Multi-reference methods; Effective Fragment Potential.
Applications: Biomolecules.
Group website: lcc.chem.msu.ru/people/grigorenko.shtml
Maja A. Gruden-Pavlovic (University of Belgrade, Belgrade, Serbia)
Methodology: Quantum Chemistry; Density Functional Theory.
Applications: Transition Metals; Catalysis.
Group website: www.chem.bg.ac.rs/osoblje/45-en.html
Ganna Gryn'ova (University of Birmingham, Edgbaston, Birmingham, U.K.)
Methodology: Quantum Chemistry.
Applications: Carbon-Based Systems; Graphene; Metal-Free Catalysis; Molecular Electronics
Group website: www.birmingham.ac.uk/staff/profiles/chemistry/grynova-ganna
Marina Guenza (University of Oregon, Eugene, Oregon, U.S.A.)
Methodology: Statistical Mechanics.
Applications: Structure and Dynamics of Complex Fluids.
Group website: guenzalab.uoregon.edu
Emilie B. Guidez (University of Colorado, Denver, Colorado, U.S.A.)
Methodology: Quantum Chemistry; Density Functional Theory; Effective Fragment Potential.
Applications: Condensed Phase; Plasmons; Dispersion.
Group website: profiles.ucdenver.edu/display/14982963
Nathalie Guihery (Paul Sabatier University, Toulouse, France)
Methodology: Quantum Chemistry.
Applications: Magnetic Systems.
Group website: www.researchgate.net/profile/Nathalie_Guihery
Hazar Gusemi (CNRS, Montpellier, France)
Methodology: DFT; Monte Carlo.
Applications: Surface Reactivity; Nanoparticles and Nanoalloys.
Group website: www.macs.icgm.fr/-Hazar-Guesmi,132-?lang=fr
Maria Soledad Gutierrez (Ponfificia Universidad Catolica de Chile, Santiago, Chile)
Methodology: DFT; Conceptual DFT.
Applications: Material; Reaction Mechanisms.
Group website: quimicateorica.uc.cl/integrantes/soledadgutierrez.html?showall=1
Nadine Halberstadt (University Paul Sabatier of Toulouse, Toulouse, France)
Methodology: Quantum and Classical Dynamics.
Applications: Energy Transfer; Influence of Environment; Quantum Clusters (Helium Droplets, Clathrates).
Group website: www.lcar.ups-tlse.fr/spip.php?article1428&lang=en
Stephanie Halbert (Sorbonne University, Paris, France)
Methodology: Quantum Chemistry.
Applications: Chemical Reactivity; Catalysis; Inorganic and Organometallic Chemistry.
Group website: www.lct.jussieu.fr/pagesperso/halbert
Carol Hall (North Carolina State University, Raleigh, North Carolina, U.S.A.)
Methodology: Statistical Thermodynamics; Statistical Mechanics; Atomistic Simulations.
Applications: Self-Assembly of Soft Materials; Polymers; Colloids; Surfactants; Proteins.
Group website: www.cbe.ncsu.edu/person/hall/
Shyun Ham (Sookmyung Women University, Seoul, Korea)
Methodology: Molecular Dynamics; GPU-Enabled Atomistic Simulations; DFT.
Applications: Disordered Proteins; Vibrational Spectroscopy Modeling.
Group website: nbcc.sm.ac.kr/
Sharon Hammes-Schiffer (University of Illinois Urbana Champaign, Urbana, Illinois, U.S.A.)
Methodology: QM/MM; Coupled Nuclear-Electronic Dynamics.
Applications: Proton-Coupled Electron Transfer; Enzymatic Processes.
Group website: www.scs.illinois.edu/schiffer/
Teresa Head-Gordon (University of California Berkeley, Berkeley, California, U.S.A.)
Methodology: Molecular Dynamics; Monte Carlo; Force-Fields; QM/MM; Many-Body Expansion Methods.
Applications: De-novo Protein Design; Electrostatic Phenomena; Intrinsically Disordered Proteins; Disease Aggregation.
Group website: thglab.berkeley.edu/Site/Home.html
Kade Head-Mardsen (University of Minnesota, Minneapolis, Minnesota, U.S.A.)
Methodology: Quantum Mechanics; Quantum Computing; Reduced Density Matrix Mechanics.
Applications: Open Quantum Systems.
Group website: headmarsdengroup.github.io/
Nicole Helbig (Peter Gruenberg Institut and Institute for Advanced Simulation, Juelich, Germany)
Methodology: DFT; TD-DFT; Reduced Density Matrix Approaches.
Applications: Strongly Correlated Systems; Spin.
Group website: nano-bio.ehu.es/users/nicole
Kersti Hermansson (Uppsala University, Uppsala, Sweden)
Methodology: QM/MM; Ab Initio Force Fields; Data Compression of MD Trajectories.
Applications: Metal Ions in Solution; Vibrations in Condensed Phases; Chemistry of Catalytic Oxides.
Group website: katalog.uu.se/profile/?id=XX2483
Marta I. Hernandez (Instituto de Fisica Fundamental IFF-CSIC, Spain)
Methodology: Quantum Dynamics.
Applications: Molecular Inelastic and Reactive Scattering; Quantum Nuclear Effects in Molecules on Surfaces and Membranes.
Group website: intermol.iff.csic.es
Carmen Herrmann (University of Hamburg, Hamburg, Germany)
Methodology: Quantum Chemistry; QM/MM; Spectroscopy Modeling; MoViPac code.
Applications: Organometallic Chemistry; Magnetism; Molecular Spintronics.
Group website: www.chemie.uni-hamburg.de/ac/herrmann/index.html
Judy Herzfeld (Brandeis University, Waltham, Massachusetts, U.S.A.)
Methodology: Force-Fields; Atomistic Simulations.
Applications: Reactions in Complex Environments.
Group website: people.brandeis.edu/~herzfeld
Kate Holloway (Gfree Bio, Austin, Texas, U.S.A.)
Methodology: Molecular Modeling; 3D QSAR; Docking.
Applications: Drug Design; Protease Inhibitors; Antivirals.
Group website: www.linkedin.com/pub/m-katharine-holloway/a/205/7a3
Karoliina Honkala (University of Jyvaskyla, Jyvaskyla, Finland)
Methodology: DFT.
Applications: Surfaces; Catalysis.
Group website: www.researchgate.net/profile/Karoliina_Honkala
Nasrin Hooshmand (Georgia Institute of Technology, Athens, Georgia, U.S.A.)
Methodology: Multiscale Modeling.
Applications: Biochemistry; Plasmonics; Materials.
Group website: scholar.google.com/citations?user=nIoqSDQAAAAJ&hl=en
Kathrin H. Hopmann (University of Tromso, Tromso, Norway)
Methodology: Quantum Chemistry.
Applications: Catalysis; Spectroscopy; Chirality; Magnetic Properties.
Group website: site.uit.no/choco
Ida-Marie Hoyvik (Norwegian University of Science and Technology, Trondheim, Norway)
Methodology: Quantum Chemistry; Multi-Level Embedding; Reduced-Scaling Approaches; eT software.
Applications: Quantum Chemistry; Multi-Level Embedding; Reduced-Scaling Approaches.
Group website: www.ntnu.edu/employees/ida-marie.hoyvik
Cherri Hsu (Academia Sinica, Taiwan)
Methodology: Ab Initio Methods for Electronic Couplings; Q-CHEM code.
Applications: Electron and Energy Transfer; Materials for Energy Conversion.
Group website: idv.sinica.edu.tw/berrylab
Lipeng Huang (Rensselaer Polytechnic Institute, Troy, New York, U.S.A.)
Methodology: Multiscale Simulations.
Applications: Materials; Nanoparticles Assembly; Properties of Glasses; Atomic Wear.
Group website: homepages.rpi.edu/~huangl5/index.html
Samantha Hughes (AstraZeneca, Cambridge, U.K.)
Methodology: Molecular Modeling; Atomistic Simulations.
Applications: Computational Drug Design.
Group website: www.linkedin.com/in/samantha-hughes-2b41631/
Katharine Hunt (Michigan State University, East Lansing, Michigan, U.S.A.)
Methodology: Response Properties and Spectroscopic Observables; Non-Equilibrium Statistical Mechanics.
Applications: Spectroscopy of Fluids and Dense Gases.
Group website: www.chemistry.msu.edu/faculty-research/faculty-members/katharine-c-hunt/
Patricia Hunt (Univeristy of Wellington, Wellington, New Zealand)
Methodology: Quantum Chemistry; Molecular Dynamics; Ab Initio Molecular Dynamics; QM/MM.
Applications: Catalysis; Ionic Liquids; Combustion; Solvents and Solvation; Aqueous Systems.
Group website: www.huntresearchgroup.org.uk
Shuanghong Huo (Clark University, Worcester, Massachusetts, U.S.A.)
Methodology: Multi-Scale Simulations; Monte Carlo; Molecular Dynamics.
Applications: Molecular Interactions in Complex Systems; Drug Design; Enzymes.
Group website: www.clarku.edu/faculty/facultybio.cfm?id=44
Winifred Huo (NASA Ames Research Center, Ames, California, U.S.A.)
Methodology: Quantum Dynamics.
Applications: Chemical Dynamics.
Group website: www.researchgate.net/profile/Winifred_Huo2/
Marcella Iannuzzi (University of Zurich, Zurich, Switzerland)
Methodology: Density Functional Theory; Molecular Dynamics; Free Energy Calculations; CP2K.
Applications: 2D Materials; Homogeneous and Heterogeneous Catalysis; Spectroscopy Modeling.
Group website: www.chem.uzh.ch/en/research/groups/iannuzzi/cv.html
Toshiko Ichiye (Georgetown University, Washington D.C., U.S.A.)
Methodology: Molecular Dynamics; Statistical Mechanics; Quantum Chemistry.
Applications: Structure-Function Relationship in Proteins; Solvent Effects.
Group website: chemistry.georgetown.edu/toshiko/
Ioana M. Ilie (University of Amsterdam, Amsterdam, the Netherlands)
Methodology: Multiscale Modeling; Atomistic and Coarse-Grained Simulations.
Applications: Self-Assembly; Protein Folding and Aggregation; Peptide Therapuetics.
Group website: ioanailie.org
Petra Imhof (Friedrich Alexander University Erlangen-Nuernberg, Erlangen, Germany)
Methodology: Quantum Chemistry; Molecular Dynamics; QM/MM; Multi-scale Modeling.
Applications: Biophysics; Enzymes; Photoactive Molecules.
Group website: www.chemistry.nat.fau.eu/ccc/groups/imhof-group
Francesca Ingrosso (CNRS-University of Lorraine, Nancy, France)
Methodology: Quantum Chemistry; Molecular Dynamics.
Applications: Solute-Solvent Interactions; Environment Effects on Vibrational and Electronic Properties of Biomolecules; Energy Transfer; Liquids; Supercritical Fluids.
Group website: www.srsmc.univ-lorraine.fr/spip3011/?Ingrosso-Francesca&lang=fr
Natalia Inostroza (University of Chile, Chile)
Methodology: Quantum Chemistry.
Applications: Astrochemistry; Atmospheric Chemistry; Spectroscopy.
Group website: www.researchgate.net/profile/Natalia_Inostroza
Christine Isborn (University of California Merced, Merced, California, U.S.A.)
Methodology: Ab Initio Molecular Dynamics.
Applications: Electronic Excitation and Excited-State Dynamics in Complex Environments.
Group website: faculty.ucmerced.edu/cisborn
Nazanin Jamshidi (Chemistry and Chemical Engineering Research Center of Iran, Tehran, Iran)
Methodology: Quantum Chemistry; DFT.
Applications: Optical and Electronic Properties of Metal Clusters.
Group website: zjamshidi.ir
Madhurima Jana (NIT Rourkela, India)
Methodology: Statistical Mechanics; Molecular Dynamics.
Applications: Protein Stability; Protein Interactions with Small Molecules.
Group website: www.nitrkl.ac.in/FProfile.aspx?janam
Joanna Jankowska (University of Warsaw, Warsaw, Poland)
Methodology: Molecular Dynamics; Non-Adiabatic Dynamics; Quantum Chemistry.
Applications: Photochemistry; Molecular Photoswitches; Molecular and Hybrid Photovoltaic Materials.
Group website: tct.chem.uw.edu.pl/j_jankowska.html
Hanneke Jansen (Novartis, San Francisco, California, U.S.A.)
Methodology: Molecular Modeling; Atomistic Simulations.
Applications: Computational Drug Design.
Group website: www.linkedin.com/in/hanneke-jansen-7994052/
Elena Jakubikova (North Carolina State University, Raleigh, North Carolina, U.S.A.)
Methodology: DFT; TDDFT.
Applications: Photovoltaics; Photosythesis; Molecular-Semiconductor Interfaces.
Group website: chemistry.sciences.ncsu.edu/people/ejakubi/
Kim Jelfs (Imperial College London, London, U.K.)
Methodology: Multiscale Modeling; Atomistic Simulations; Machine Learning.
Applications: Functional Molecular Materials.
Group website: profiles.imperial.ac.uk/k.jelfs
Cynthia Jameson ( University of Illinois-Chicago, Chicago, Illinois, U.S.A.)
Methodology: Quantum Chemistry; Monte Carlo; Molecular Dynamics.
Applications: Molecular Properties; NMR Chemical Shifts; Spin-Spin Couplings; Nuclear Shielding Surfaces; Intermolecular Chemical Shifts; Chirality and Nuclear Magnetic Shielding; Gas-Phase Spin Relaxation; Absorption and Diffusion in Porous Solids; Ion and Molecule Transport; Cages and Nanochannels; Zeolites.
Group website: www.stemwomen.org/cjj.html
Helene Jamet (Joseph Fourier University, Grenoble, France)
Methodology: QM/MM.
Applications: Biochemistry; Biophysics.
Group website: /www.researchgate.net/profile/Helene_Jamet
Dusanka Janezic (National Institute of Chemistry, Ljubljana, Slovenia)
Methodology: Monte Carlo; Molecular Dynamics; BGYB Hierarchy of Integral Equations; RISM Formalism.
Applications: Liquids; Protein Dynamics.
Group website: www.cmm.ki.si/boss.html
Liesbeth M. C. Janssen (Eindhoven University of Technology, Eindhoven, The Netherlands)
Methodology: Statistical Mechanics; Computer Modeling.
Applications: Non-Equilibrium Soft Matter; Bioinspired Materials.
Group website: tps.phys.tue.nl/janssen
Samantha Jenkins (Hunan Normal University, Changsha, China)
Methodology: Quantum Chemistry; QM/MM.
Applications: Water-Cellulose Interactions; Patterned Aggregation of Silica.
Group website: www.beaconresearch.org
Garima Jindal (IISc, Bangalore, India)
Methodology: Quantum Chemistry; Molecular Dynamics; QM/MM; Machine Leaning.
Applications: Enzymes; Promiscuity in Heme Proteins.
Group website: orgchem.iisc.ac.in/garima-jindal/
Erin Johnson (Dalhousie University, Halifax, Canada)
Methodology: DFT; Functionals Development for Dispersion and Strongly Correlated Systems.
Applications: Materials; Photovoltaics; Mechanisms of Chemical Reactions.
Group website: schooner.chem.dal.ca/wiki/Johnson_Group_Wiki
Margaret Johnson (Johns Hopkins University, Baltimore, Maryland, U.S.A)
Methodology: Coarse-Grained Models; Large-Scale Simulations.
Applications: Protein Interactions; Networks of Protein Association in Cells.
Group website: biophysics.jhu.edu/directory/margaret-johnson/
Karen Johnston (University of Strathclyde, Glasgow, Scotland, U.K.)
Methodology: Multiscale Modeling.
Applications: Soft-Hard Matter Interfaces.
Group website: www.strath.ac.uk/staff/johnstonkarendr/
Meridith Jordan (University of Sydney, Sydney, Australia)
Methodology: Quantum and Classical Dynamics; Potential Energy Surfaces Fitting; Spectroscopy Modeling.
Applications: Gas-Phase Photodissociation Reactions; Roaming.
Group website: sydney.edu.au/science/chemistry/research/jordan.html
Jerelle A. Joseph (Princeton University, Princeton, New Jersey, U.S.A.)
Methodology: Molecular Dynamics; Monte Carlo; Statistical Mechanics.
Applications: Intracellular Spatiotemporal Organization; Biomolecular Self-Assembly; Soft Condensed Matter; Bioengineering.
Group website: cbe.princeton.edu/people/jerelle-joseph
Georgia M. A. Junqueira (Universidade Federal de Juiz de Fora, Minas Gerais, Brazil)
Methodology: Quantum Chemistry.
Applications: Spectroscopy; Interfaces; Solvation.
Group website: publons.com/researcher/1518524/georgia-ma-junqueira/
Elizabeth Jurrus (PNNL and University of Utah, Salt Lake City, Utah, U.S.A.)
Methodology: Software for Biomedical Image-Based Modeling and Visualization of Data.
Applications: Biomedical Simulation.
Group website: www.sci.utah.edu/~liz/
Rita Kakkar (University of Delhi, Delhi, India)
Methodology: Quantum Chemistry; QSAR; Docking.
Applications: Nanomaterials; Biochemistry.
Group website: www.researchgate.net/profile/Rita_Kakkar
Lynn Kamerlin (Georgia Institute of Technology, Atlanta, Georgia, U.S.A.)
Methodology: Atomistic Simulations; QM/MM.
Applications: Enzymology; Phosphoryl and Sulfuryl Transfer Reactions.
Group website: chemistry.gatech.edu/people/lynn-kamerlin
Petra Kapralova-Zdanska (Charles University in Prague, Prague, Czechia)
Methodology: Quantum Mechanics.
Applications: Resonances.
Group website: www.mff.cuni.cz/en/faculty/organizational-structure/people?hdl=5908
Miriam Karni (Technion, Haifa, Israel)
Methodology: Quantum Chemistry.
Applications: Chemical Bonding; Spectroscopy.
Group website: www.researchgate.net/profile/Miriam_Karni
Joanna Kauczor (University of Linkoeping, Linkoeping, Sweden)
Methodology: Quantum Chemistry; Molecular Properties; Damped Response Theory.
Applications: Fullerenes; Nanoparticles.
Group website: www.ifm.liu.se/theomod/compphys/joaka.xml
Bettina Keller (Freie Universitat Berlin, Berlin, Germany)
Methodology: Molecular Dynamics; Stochastic Models; Markov State Models.
Applications: Protein Structure; Folding and Misfolding; RNA Structure and Folding; Protein-Ligand Binding.
Group website: www.chemie.fu-berlin.de/keller
Anne-Marie Kelterer (Technical University of Graz, Graz, Austria)
Methodology: Ab Initio and Semiempirical Methods; DFT; Force Fields, Fourier Analysis of Potential Energy Surfaces.
Applications: Organic Radical-Ions; Disaccharides; Photochemical Systems.
Group website: www.ptc.tugraz.at/kelterer/
Boutheina Kerkeni (University de Tunis el Manar, Tunis, Tunisia)
Methodology: Quantum Dynamics; Scattering Theory.
Applications: Chemical Reactions; Gas-Phase Kinetics; Interstellar Chemistry.
Group website: google scholar profile
Syma Khalid (University of Southhampton, U.K.)
Methodology: Molecular Dynamics.
Applications: Biomolecules in and around Biological Membranes.
Group website: www.southampton.ac.uk/chemistry/research/staff/sk2x07.page
Maria Khrenova (Moscow State University, Moscow, Russia)
Methodology: Atomistic Simulations; Molecular Dynamics; Quantum Chemistry; Multiscale Modeling.
Applications: Biomolecules; Enzymes; Pharmaceuticals.
Group website: lcc.chem.msu.ru/en/author/maria-khrenova
Svetlana Kilina (North Dakota State University, Fargo, North Dakota, U.S.A.)
Methodology: DFT; Force-Fields.
Applications: Organic-Inorganic Interfaces in Functionalized Nanomaterials.
Group website: www.ndsu.edu/chemistry/people/faculty/kilina.html
Jeongnim Kim (Intel Corporation, Hillsboro, Oregon, U.S.A)
Methodology: High Performance Algorithms.
Applications: Condensed Matter; Materials Science.
Group website: www.linkedin.com/in/jnkim
Seonah Kim (Colorado State University, Fort Collins, Colorado, U.S.A.)
Methodology: Atomistic Simulations; Density Functional Theory; Molecular Dynamics; Chemical Kinetics.
Applications: Materials Design; Biopolimer Upgrading; Biomass and Biofuels for Renewable Energy.
Group website: kimlab.colostate.edu
Gemma Kinsella (Dublin Institute of Technology, Dublin, Ireland)
Methodology: Molecular dynamics; Molecular docking.
Applications: Drug and Protein Modeling; Drug Design.
Group website: physics.dit.ie/fseh/stafflisting/kinselladrgemma
Barbara Kirchner (Bonn University, Bonn, Germany)
Methodology: Ab Initio and Classical Molecular Dynamics; Quantum Cluster Equilibrium Model; Tools for Analyzing and Visualizing Trajectories; Travis code; Peacemaker code.
Applications: Thermochemistry; Reaction Mechanisms; Solvent Effects.
Group website: www.chemie.uni-bonn.de/pctc/mulliken-center/kirchner
Signe Kjelstup (Norwegian University of Science and Technology, Trondheim, Norway)
Methodology: Statistical Mechanics.
Applications: Porous Materials; Transport Properties.
Group website: www.ntnu.edu/employees/signe.kjelstrup
Jelena Klinovaja (University of Basel, Basel, Switzerland)
Methodology: Quantum Theory of Condensed Matter.
Applications: Topological and Spin Phenomena; Graphene; Carbon Nanotubes; Topological Insulators.
Group website: www.quantumtheory.unibas.ch/people/klinovaja
Daphne Klosta (University of North Carolina, Chapel Hill, North Carolina, U.S.A.)
Methodology: Statistical Mechanics.
Applications: Soft Matter; Self-Assembly; Packing; Active Matter; Granular Materials.
Group website: aps.unc.edu/faculty-member/klotsa-daphne/
Rika Kobayashi (Australian National University, Supercomputing Facility, Australia)
Methodology: Quantum Chemistry; High-Performance Computing.
Applications: Catalysis; Biomolecules; Photochemistry.
Group website: www.researchgate.net/profile/Rika_Kobayashi2
Christiane Koch (Kassel University, Kassel, Germany)
Methodology: Quantum Dynamics.
Applications: Control Theory; Atomic Physics; Cold Molecules; Quantum Information.
Group website: www.uni-kassel.de/fb10/en/institutes/physics/research-groups/quantum-dynamics-and-control/group-members/prof-dr-christiane-koch.html
Daniela Kohen (Carleton College, Northfield, Minnesota, U.S.A.)
Methodology: Atomistic Simulations.
Applications: Molecular Sieves for CO2 sequestrizarion.
Group website: apps.carleton.edu/profiles/dkohen/
Alexie Kolpak (Massachusetts Institute of Technology, Cambridge, Massachusetts, U.S.A.)
Methodology: Atomistic Simulations; Density Functional Theory.
Applications: Materials for Energy Applications.
Group website: kolpak.mit.edu
Tatiana Korona (University of Warsaw, Warsaw, Poland)
Methodology: Coupled-Cluster Theory; Molecular Properties; Excited States; Symmetry-Adapted Perturbation Theory; Molpro code.
Applications: Clusters.
Group website: tiger.chem.uw.edu.pl/staff/tania
Svetlana Kotochigova (Temple University, Philadelphia, Pennsylvania, U.S.A.)
Methodology: Quantum Mechanics.
Applications: Ultra-Cold Molecules.
Group website: www.kotochigova.net
Elfi Kraka (Southern Methodist University, Dallas, Texas, U.S.A.)
Methodology: Quantum Chemistry; Relativistic Quantum Chemistry; QM/MM; Machine Learning.
Applications: Vibrational Spectroscopy; Catalysis; Materials Science; Astrochemistry; Computer Aided Drug Design.
Group website: www.smu.edu/Dedman/Academics/Departments/Chemistry/People/Faculty/ElfiKraka
Vera Krewald (Technical University Darmstadt, Darmstadt, Germany)
Methodology: Quantum Chemistry.
Applications: Transition-Metal Complexes; Catalysis; Nitrogen Activation; Oxygen Reduction.
Group website: www.chemie.tu-darmstadt.de/krewald/ak_krewald/index.en.jsp
Anna Krylov (University of Southern California, Los Angeles, California, U.S.A.)
Methodology: Ab Initio Methods; Coupled-Cluster and Equation-of-Motion Theory; Excited-States; Properties; Resonances; Q-CHEM code.
Applications: Open-Shell and Electronically Excited Species; Solar Energy; Combustion; Bioimaging; Ionization-Induced Processes.
Group website: iopenshell.usc.edu/krylovgroup/
Anjali Kshirsagar (University of Pune, Pune, India)
Methodology: Quantum Chemistry; DFT; Pseudopotentials.
Applications: Condensed Matter; Quantum Dots; Semiconductors.
Group website: cms.unipune.ac.in/~anjali/
Lena Tagmose (H. Lundbeck A/S, Copenhagen, Denmark)
Methodology: Molecular Modeling; Atomistic Simulations.
Applications: Computational Drug Design.
Group website: www.linkedin.com/in/lena-tagmose-7b699b9/
Takako Kudo (Gunma University, Kiryu, Japan)
Methodology: Quantum Chemistry.
Applications: Chemical Reactivity.
Group website: www.msg.chem.iastate.edu/GROUP/former_members/Kudo.html
Maja Kukla (University of Maryland, College Park, Maryland, U.S.A.)
Methodology: Multi-scale Simulations.
Applications: Materials; Condensed Matter at Extreme Conditions; Organic Electronics; Catalysis.
Group website: www.kuklagroup.umd.edu/index.html
Heather Kulik (Massachusetts Institute of Technology, Boston, Massachusetts, U.S.A.)
Methodology: Quantum Chemistry; DFT; GPU Programming.
Applications: Biomolecules.
Group website: cheme.mit.edu/profile/heather-j-kulik/
Revati Kumar (Louisiana State University, Baton Rouge, Louisiana, U.S.A.)
Methodology: Atomistic Simulations; Multi-Scale Modeling; Forcefields.
Applications: Li-Air Batteries; Metal Organic Frameworks.
Group website: sites01.lsu.edu/faculty/revatik
Maria Kurnikova (Carnegie Melon University, Pittsburgh, Pennsylvania, U.S.A.)
Methodology: Multi-Scale Models for Proteins.
Applications: Membrane Proteins, Ion Channels, Toxins, Signaling and Regulatory Proteins.
Group website: crete.chem.cmu.edu/
Vanessa Labet (Sorbonne Universites, UPMC, Paris, France)
Methodology: Quantum Chemistry; DFT.
Applications: Materials under High-Pressure and Stress; Molecular Solids; Solid Hydrogen.
Group website: www.researchgate.net/profile/Vanessa_Labet
Marta Labuda (Gdansk University of Technology, Gdansk, Poland)
Methodology: Quantum Chemistry; Dynamics; AI.
Applications: Ion-biomolecule Collisions; Biomedical.
Group website: pg.edu.pl/p/marta-labuda-47528
Thanja Lamberts (Leiden University, Leiden, The Netherlands)
Methodology: Quantum Chemistry; Molecular Dynamics; Rate Equation Modeling.
Applications: Solid-state Astrochemistry.
Group website: www.universiteitleiden.nl/en/staffmembers/thanja-lamberts#tab-1
Monica Lamm (Iowa State University, Ames, Iowa, U.S.A.)
Methodology: Molecular Dynamics; Coarse-Grained Models.
Applications: Condensed Phase.
Group website: www.cbe.iastate.edu/mhlamm
Stephanie Langhoff (NASA-Ames Resarch Center, Moffet Field, California, U.S.A.)
Methodology: Quantum Chemistry; Ab Initio Methods.
Applications: Spectroscopy; Astrochemistry.
Group website: www.researchgate.net/profile/Stephanie_Langhoff/
Maria Pilar de Lara-Castells (Institute of Fundamental Physics, CSIC, Madrid, Spain)
Methodology: Quantum Chemistry; Quantum Dynamics; Molecular Dynamics.
Applications: Weakly-Bound Systems; Doped Helium Clusters; Surface Interactions.
Group website: http://www.abinitsim.iff.csic.es/mariapilardelaracastells
Asa Larson (Stockholm University, Stockholm, Sweden)
Methodology: Quantum Molecular Dynamics; Quantum Chemistry.
Applications: Electron-Molecule Scattering.
Group website: https://www.su.se/english/profiles/aasal-1.186814
Caroline Lasser (Technische Universitat Muenchen (TUM), Munich, Germany)
Methodology: Applied Mathematics; Numerical Methods for Partial Differential Equations.
Applications: Quantum dynamics.
Group website: www.professoren.tum.de/en/lasser-caroline
Adele Laurent (University Nantes, Nantes, France)
Methodology: Ab Initio Methods for Extended Systems; QM/MM; Effective Fragment Potential; Q-CHEM code.
Applications: Photoinduced Processes in Biology; Photovoltaics.
Group website: www.univ-nantes.fr/laurent-a-3
Carmen Lavin (Universidad de Valladolid, Valladolid, Spain)
Methodology: Quantum Mechanics; Semi-empirical methods; Ab Initio methods.
Applications: Molecular and Atomic Rydberg Spectroscopy; Astrophysics.
Group website: hinvestigacion.uva.es/CawDOS/
Kimberly Lawler-Sagarin (Elmhurst College, Elmhurst, Illinois, U.S.A.)
Methodology: Quantum Chemistry.
Applications: Solid State Chemistry; Symmetry and Bonding.
Group website: www.elmhurst.edu/academics/departments/chemistry-biochemistry/faculty/kimberly-lawler-sagarin
Elizabeth M.Y. Lee (University of California Irvine, Irvine, California, U.S.A.)
Methodology: Atomistic Simulations; Quantum Chemistry; Machine Learning.
Applications: Quantum Defects in Semiconductors; Surface Phenomena in Solid-State Materials; Design of Materials with Heterogeneous Interfaces for Energy, Sustainability, and Quantum Information Science.
Group website: engineering.uci.edu/users/elizabeth-my-lee
Nora De Leeuw (University College London, London, U.K.)
Methodology: Atomistic Simulations.
Applications: Biomaterials; Surface Chemistry; Crystals; Metal-Ionic Interfaces; Thin Films Mineral Separation Processes.
Group website: eps.leeds.ac.uk/faculty-engineering-physical-sciences/staff/5852/professor-nora-de-leeuw
Laurence Leherte (University of Namur, Namur, Belgium)
Methodology: Quantum Chemistry; Molecular Dynamics; Multiresolution Analysis; Wavelets; Analytical Smoothing.
Applications: Zeolitic and Rotaxane Systems; Proteins; Drugs.
Group website: http://perso.fundp.ac.be/~lleherte/image.html
Celine Leonard (University Paris-Est, Paris, France)
Methodology: Molecular Dynamics; Quantum Chemistry.
Applications: Spectroscopy; Microfluidics; Surface Chemistry.
Group website: msme.u-pem.fr/equipe-chimie-theorique/ct/leonard-celine/
Marie-Bernadette Lepetit (Institut Neel, CNRS, Grenoble, France)
Methodology: Quantum Chemistry; Density-Matrix Renormalization Group; Configuration Interaction.
Applications: Solid-State Physics; Strongly Correlated Materials; Oxides; Magnetism.
Group website: neel.cnrs.fr/spip.php?article260&personne=marie-bernadette.lepetit/mcbt&lang=fr
Marjana Lezaic (Peter Gruenberg Institute, Juelich, Germany)
Methodology: DFT.
Applications: Nanoferronics.
Group website: www.fz-juelich.de/pgi/pgi-1/DE/Forschung/NachwuchsgruppeLezaic/_node.html
Wanlu Li (University of California San Diego, San Diego, U.S.A.)
Methodology: Quantum Chemistry; Atomistic Simulations; Multiscale Modeling.
Applications: Catalysis; Batteries; Spectroscopy.
Group website: wanlulilab.ucsd.edu
Yan Li (American Physical Society, Greater New York, U.S.A.)
Methodology: Quantum Chemistry; Multiscale Modeling.
Applications: Nanostructures; Surface and Interfaces; Optical Properties of Materials; Weak Interactions in Organic Self-Assemblies, Molecular Crystals, and Biomaterials.
Group website: scholar.google.com/citations?user=Q1hBFZAAAAAJ&hl=en
Yumin Li (East Carolina University, Greenville, North Carolina, U.S.A.)
Methodology: Molecular Dynamics; Quantum Chemistry.
Applications: Chemical Reactivity; Protein-Protein and Protein-Ligand Interactions.
Group website: www.ecu.edu/cs-cas/chem/Yumin-Li.cfm
Wanzhen Liang (Xiamen University, Xiamen, China)
Methodology: Ab Initio Methods; Q-CHEM code.
Applications: Charge and Energy Transfer; Excited States; Functional Materials; Surfaces; Spectroscopy.
Group website: www.2011-ichem.org/en/mem.asp?classid=68&ca=3&id=891
Carmay Lim (Institute of Biomedical Sciences, Academia Sinica, Taiwan)
Methodology: QM/MM; Molecular Dynamics; Algorithms for Macromolecular Systmes.
Applications: Protein Recognition; Drug Design.
Group website: www.ibms.sinica.edu.tw/~carmay/
Yu-Shan Lin (Tufts University, Medford, Massachusetts, U.S.A.)
Methodology: Molecular Dynamics; Statistical Mechanics; Theoretical Spectroscopy.
Applications: Protein Folding; Structure Predictions for Macrocyclic Peptides.
Group website: ase.tufts.edu/chemistry/lin/index.html
Zhou Lin (University of Massachusetts Amherst, Amherst, Massachusetts, U.S.A.)
Methodology: Quantum Chemistry.
Applications: Materials Chemistry.
Group website: elements.chem.umass.edu/zlinqcgroup/
Katja Lindenberg (University of California San Diego, San Diego, California, U.S.A.)
Methodology: Equilibrium and Nonequilibrium Statistical Mechanics of Nonlinear Classical and Quantum Systems.
Applications: Chemical Reaction Rates; Resonant Activation Phenomena; Noise-Induced Phase Transitions.
Group website: hypatia.ucsd.edu/~kl/katja.html
Eva Lindroth (Stockholm University, Stockholm, Sweden)
Methodology: Quantum Mechanics; Relativistic Many-Body Theory.
Applications: Atomic Physics; Interaction of Atoms with Short Laser Pulses; Multiply Excited States; Highly Charged Ions; Quantum Dots and Rings.
Group website: http://www.teori.atom.fysik.su.se/~lindroth/
Anna Linusson (Umea University, Umea, Sweden)
Methodology: Molecular Modeling.
Applications: Protein-Molecule Interactions; Non-Covalent Interactions; Molecular Recognition.
Group website: www.umu.se/en/staff/anna-linusson/
Jane Lipson (Dartmouth College, Hanover, New Hampshire, U.S.A.)
Methodology: Statistical Mechanics; Simulations.
Applications: Polymers; Properties of Liquid Mixtures; Glass Transitions.
Group website: www.dartmouth.edu/~chem/faculty/jegl.html
Nanna Holmgaard List (KTH Royal Institute of Technology, Stockholm, Sweden)
Methodology: Quantum Chemistry; Quantum Dynamics; Spectroscopy Modeling.
Applications: Ultrafast Processes; Fluorescent Proteins.
Group website: www.nhlist-lab.com
Amy Liu (Georgetown University, Washington D.C., U.S.A.)
Methodology: Quantum Chemistry.
Applications: Materials; Superconductivity; Electron-Phonon Coupling in Superconductors; Instabilities in Charge Density Wave Materials; Stability and Bonding in Boron Cluster Materials.
Group website: physics.georgetown.edu/users/amy-liu
Andrea Liu (University of Pennsylvania, Philadelphia, Pennsylvania, U.S.A.)
Methodology: Simulation of Phase and Glass Transitions; Biophysics.
Applications: Jamming Phase Diagrams; Mechanical Signaling in Active Tissues; Cellular and Intercellular Motility.
Group website: www.physics.upenn.edu/liugroup
Fang Liu (Emory University, Atlanta, Georgia, U.S.A.)
Methodology: GPU Accelerated Quantum Chemistry; Machine Learning; Solvent Models.
Applications: Solvent Effects; Excited States; High-Throughput Molecular Design and Discovery.
Group website: fangliu.mit.edu
Ping Liu (Brookhaven National Lab, Upton, New York, U.S.A.)
Methodology: Quantum Chemistry; Kinetic Models.
Applications: Heterogeneous Catalysis; Electro-Catalysis; Nanostructures; Fuels.
Group website: www.bnl.gov/chemistry/bio/liuping.asp
Ana Maria Llois (National Nuclear Energy Commission, San Martin, Argentina)
Methodology: Quantum Chemistry.
Applications: Solid State.
Group website: www.tandar.cnea.gov.ar/grupos/solidos/solidos.html#%5B%5BAna%20Mar%C3%ADa%20Llois%5D%5D
Rosa Llusar Barelles (Universitat Jaume I, Castellon de la Plana, Spain)
Methodology: Quantum Chemistry.
Applications: Transition Metal Complexes .
Group website: www.uji.es/departaments/com/base/estructura/personal?p_departamento=2284&p_profesor=65412
Cynthia Lo (Washington University in St. Louis, St. Louis, Missouri, U.S.A.)
Methodology: Quantum Chemistry; Molecular Dynamics.
Applications: Bio-Hybrid Solar Cells; Photosynthesis; Transparent Conducting Oxides for Photovoltaic and Thermoelectric Applications; Multifunctional Heterogeneous Catalysts and Photocatalysts.
Group website: parc.wustl.edu/people/cynthia-lo
Nuria Lopez (Institute of Chemical Research of Catalonia, Spain)
Methodology: Quantum Chemistry.
Applications: Heterogeneous Catalysis.
Group website: www.iciq.org/research/research_group/prof-nuria-lopez/
Olga Lopez-Acevedo (Aalto University, Aalto, Finland)
Methodology: DFT; GPAW Code.
Applications: Hybrid Soft-Nano Systems; Nanocomposites; Protected Metal Clusters.
Group website: www.aalto.fi/en/people/olga-lopez-acevedo
Xochitl Lopez-Lozano (University of Texas San Antonio, San Antonio, Texas, U.S.A.)
Methodology: DFT; TD-DFT.
Applications: Condensed Matter; Spectroscopy; Clusters; Nanostructures.
Group website: physics.utsa.edu/Faculty/Lopez-Lozano/Lopez-Lozano.html
Miriam Lopez-Ramos (Galapagos, Paris, France)
Methodology: Molecular Modeling; Atomistic Simulations.
Applications: Computational Drug Design.
Group website: www.linkedin.com/in/miriam-lopez-ramos-3a44026/
Laura Ratcliff (University of Bristol, Bristol, U.K.)
Methodology: Quantum Chemistry; Density Functional Theory.
Applications: Solid-State; Materials (Codes: BigDFT, OneTEP, MADNESS).
Group website: ratcliffgroup.wordpress.com/
Rosa Caballol Lorenzo (Universitat Rovira i Virgili, Taragona, Spain)
Methodology: Quantum Chemistry; Multi-Reference; CASSCF; CASPT2; DDCI.
Applications: Spectroscopy.
Group website: www.quimica.urv.es/w3qf
Sharon Loverde (City University of New York, Staten Island, New York, U.S.A)
Methodology: Molecular Dynamics; Atomistic Simulations; Coarse-Graining.
Applications: Soft Biological Matter; Membranes; Peptides Self-Assembly; Macromolecular Assemblies.
Group website: sites.google.com/site/loverdelaboratory
Sandra Luber (University of Zurich, Zurich, Switzerland)
Methodology: Quantum Chemistry; Ab Initio Molecular Dynamics; Quantum Monte Carlo; QM/MM.
Applications: Spectroscopy; Solar Energy; Functional Compounds; Interfaces.
Group website: www.chem.uzh.ch/en/research/groups/luber.html
Yun (Lyna) Luo (Western University of Health Sciences, Pomona, California, U.S.A.)
Methodology: Atomistic Simulations.
Applications: Biomolecules; Drug Design.
Group website: sites.google.com/site/lynayunluo/contact
Eleonora Luppi (Universite Pierre et Marie Curie-CNRS, Paris, France)
Methodology: Quantum Mechanics; Real-Time Time-Dependent Density Functional Theory.
Applications: Non-Linear Optical Phenomena in Atoms, Molecules, and Solids; Strong Fields.
Group website: www.lct.jussieu.fr/pagesperso/luppi
Zan Luthey-Schulten (University of Illinois Urbana-Champaign, Urbana, Illinois, U.S.A.)
Methodology: Coarse-Grained Models; VMD/MultiSeq Code; Evolutionary Analysis Software.
Applications: Signaling Networks in Protein-RNA Complexes; Evolution of Translation; Protein-Protein and Protein-RNA Docking; Origins of the Genetic Code.
Group website: www.scs.illinois.edu/schulten/index.html
Ruth Lynden-Bell (University of Cambridge, Cambridge, U.K.)
Methodology: Atomistic Simulations.
Applications: Properties of Liquids; Ionic Liquids.
Group website: www.murrayedwards.cam.ac.uk/fellows/professor-ruth-lynden-bell
Jing Ma (Nanjing University, Nanjing, China)
Methodology: Electronic Structure Methods for Materials; Multi-Scale Modeling.
Applications: Electronic Properties of Materials; Catalysis; Solvent Effects.
Group website: itcc.nju.edu.cn/majing/
Yingying Ma (Inner Mongolia University of Technology, Hohhot, P.R. China)
Methodology: Quantum Chemistry; Molecular Dynamics; QM/MM.
Applications: Biomolecules; Enzymes; Fluorescent Proteins.
Group website: www.researchgate.net/profile/Yingying_Ma
Miriam Mathea (BASF, Ludwigshafen, Germany)
Methodology: Machine Learning; Cheminformatics.
Applications: Molecular Properties Predictions.
Group website: google scholar profile
Micaela Matta (King's College London, London, U.K.)
Methodology: Atomistic Simulations; Density Functional Theory; Cheminformatics.
Applications: Organic Electronics; Bioelectronics; Ionic/Electronic Transport; Melanin.
Group website: mattaresearch.com
Alessandra Magistrato (SISSA, Trieste, Italy)
Methodology: Atomistic Simulations.
Applications: Drug and Protein Interactions with Nucleic Acids; DNA Repair; Enzymes; Ion Channels; Role of Metals in Neurodegenerative Diseases.
Group website: people.sissa.it/~alema/Introduction.html
Neepa Maitra (Hunter College, CUNY, New York, New York, U.S.A.)
Methodology: Time-Dependent DFT and current DFT; Properties of Exact Functionals.
Applications: Excited States; Charge Transfer.
Group website: www.hunter.cuny.edu/physics/faculty/maitra/home
Nancy Makri (University of Illinois Urbana Champaign, Urbana, Illinois, U.S.A.)
Methodology: Quantum Dynamics in Large Molecules and Condensed Phase; Path Integrals.
Applications: Reaction Rates; Photosythesis; Quantum Control.
Group website: chemistry.illinois.edu/nmakri
Cecilia Malardier-Jugroot (Royal Military College of Canada, Station Forces Kingston, Ontario, Canada)
Methodology: Atomistic Simulations.
Applications: Self-Assembly of Nanomaterials; Carbon Nanotubes; Polymeric Nanotubes.
Group website: www.rmc-cmr.ca/en/chemistry-and-chemical-engineering/cecile-malardier-jugroot
Pascale Maldivi (Joseph Fourier University, CNRS, Grenoble, France)
Methodology: Quantum Chemistry.
Applications: Bonding and Properties of Metal-Containing Complexes; Lanthanide and Actinide complexes; Catalysis; Molecular Complexes on Surfaces.
Group website: www.symmes.fr/en/Pages/Pascale-Maldivi.aspx
Svetlana Malinovskaya (Stevens Institute of Technology, Hoboken, New Jersey, U.S.A.)
Methodology: Quantum Mechanics.
Applications: Vibrational Dynamics in CSRS and CARS Spectroscopy; Decoherence; Quantum Control.
Group website: www.stevens.edu/schaefer-school-engineering-science/departments/physics/research/ultrafast-dynamics-and-control-theory-group
Olga Malkina (Institute of Inorganic Chemistry, Slovak Academy of Sciences, Bratislava, Slovak Republic)
Methodology: Quantum Chemsitry; Relativistic Calculations.
Applications: Molecular Properties; EPR; NMR; Heavy Elements.
Group website: www.sav.sk/index.php?lang=en&doc=user-org-user&user_no=3744
Margot Mandy (University of Northern British Columbia, Prince George, British Columbia, Canada)
Methodology: Kinetic Models; Molecular Dynamics; Artificial Intelligence.
Applications: Atmospheric Chemistry; Interstellar Medium.
Group website: web.unbc.ca/chemistry/faculty/margot.html
Franca Mangi (Universita degli Studi di Modena e Reggio Emilia, Modeno, Italy)
Methodology: Quantum Chemistry.
Applications: Electronic Properties of Materials.
Group website: www.quantumsolids.unimore.it/scheda.php?id=48
Lisa Manning (Syracuse University, Syracuse, New York, U.S.A.)
Methodology: Statistical Mechanics.
Applications: Disordered Solids; Collective Behavior of Cells.
Group website: mmanning.expressions.syr.edu
Christina Marchetti (Syracuse University, Syracuse, New York, U.S.A.)
Methodology: Statistical Mechanics.
Applications: Structure and Rheology of Active Suspensions and Gels; Cell Cytoskeleton; Cell Motility; Dynamics of Bacteria Swarms; Non-equilibrium Phase Transitions; Driven Vortices in Superconductors.
Group website: biomaterials.syr.edu/research/marchetti
Christel Marian (University of Dusseldorf, Dusseldorf, Germany)
Methodology: Ab Initio Methods.
Applications: Excited States in Molecules; Biomolecules; Condensed Phase and Solids.
Group website: www.theochem.hhu.de/en.html
Dimitra Markovitsi (CNRS, University of Paris Saclay, Paris, France)
Methodology: Quantum Chemistry.
Applications: DNA Damage; DNA Excited States; Multichromophoric Systems; Energy Transfer; Time-Resolved Spectroscopy.
Group website: iramis.cea.fr/Pisp/18/dimitra.markovitsi.html
Noa Marom (Carnegie Mellon University, Pittsburgh, Pennsilvania, U.S.A.)
Methodology: DFT; Many-Body Methods.
Applications: Materials Modeling; Molecular Crystals; Photovoltaics.
Group website: www.cmu.edu/energy/people/alpha-list/noa-marom.html
Ann-Marie Martensson-Pendrill (Goeteborg University, Goeteborg, Sweden)
Methodology: Quantum Mechanics; Many-Body Theory.
Applications: Atomic Physics.
Group website: physics.gu.se/~f3aamp/
Evelyne Martin (Lille University and CNRS, Lille, France)
Methodology: Ab Initio Molecular Dynamics; Molecular Dynamics; Statistical Mechanics.
Applications: Semiconductors; Photovoltaics; Thermal Transport in Nanomaterials.
Group website: pro.univ-lille.fr/evelyne-martin
Yvonne C. Martin (AbbVie Neglected Diseases Group, Chicago, Illinois, U.S.A.)
Methodology: QSAR; Docking.
Applications: Drug Design.
Group website: www.acs.org/content/acs/en/acs-webinars/presenters/martin-yvonne.html
Sonsoles Martin-Santamaria (Center for Biological Research, CIB-CSIC, Madrid, Spain)
Methodology: Molecular Dynamics; QM/MM; Docking; Virtual Screening.
Applications: Molecular Recognition; Ligand-Protein and Protein-Protein Inter actions; Drug Design.
Group website: www.chemphysbiol.org/research/martin-santamaria/ms-lab-home/
Sara Mason (University of Iowa Iowa City, Iowa, U.S.A.)
Methodology: DFT, MD.
Applications: Heterogeneous Chemistry; Condensed Matter; Surfaces; Hydrated Interfaces.
Group website: chem.uiowa.edu/people/sara-e-mason
Spiridoula Matsika (Temple University, Philadelphia, Pennsylvania, U.S.A.)
Methodology: Multi-Reference CI; PES Exploration and Conical Intersections; Solvent Effects.
Applications: Excited-State Processes in DNA; Fluorescent Probes; Laser Control of Dynamics.
Group website: astro.temple.edu/~smatsika
Ann Mattsson (Sandia National Laboratories, Albuquerque, New Mexico, U.S.A.)
Methodology: DFT; Subsystem Functionals; High-Performance Computing.
Applications: Materials; Metals; Surfaces; Nuclear Fuels.
Group website: www.cs.sandia.gov/~aematts/
Edit Matyus (Eotvos Lorand University, Budapest, Hungary)
Methodology: Quantum Dynamics; Pre-Born-Oppenheimer Theory.
Applications: High-Resolution Spectroscopy; Hydrogen-Bonded Clusters.
Group website: www.compchem.hu/group.html
Heather Mayes (University of Michigan, Ann Arbor, Michigan, U.S.A.)
Methodology: Multiscale Modeling; Advanced Sampling Techniques; Quantum Chemistry; Molecular Dynamics.
Applications: Carbohydrate-Protein Interactions.
Group website: lab.hmayes.com
Maricris L. Mayes (University of Massachusetts Dartmouth, Massachusetts, U.S.A.)
Methodology: Quantum Chemistry; Ab Initio Methods; Coupled-Cluster and Equation-of-Motion Theory; Fragment Molecular Orbital Method; Multireference Methods; Molecular Dynamics; High Performance Computing; GAMESS Code.
Applications: Reaction Dynamics and Mechanisms; Nanoscience/Material Science; Biological Systems; Excited States; Open-Shell Systems.
Group website: www.maricrismayes.com
Clare McCabe (Vanderbilt University, Nashville, Tennessee, U.S.A.)
Methodology: Atomistic Simulations.
Applications: Complex Fluids; Nanomaterials; Biological Systems.
Group website: engineering.vanderbilt.edu/bio/clare-mccabe
Laura McCaslin (Sandia National Laboratory, Livermore, California, U.S.A.)
Methodology: Quantum Chemistry; Molecular Dynamics.
Applications: Atmospheric and Combustion Chemistry.
Group website: scholar.google.com/citations?user=7wNNr_oAAAAJ&hl=en
Anne McCoy (University of Washington, Seattle, Washington, U.S.A.)
Methodology: Quantum Dynamics; Quantum Monte Carlo; Anharmonic Frequencies.
Applications: Energy Flow in Chemical Systems.
Group website: blogs.uw.edu/mccoygrp
Ashley McDonald (Cal Poly, San Luis Obispo, California, U.S.A.)
Methodology: Quantum Chemistry.
Applications: Non-Covalent Interactions.
Group website: chemistry.calpoly.edu/content/faculty/ashley_mcdonald
Georgia McGauphey (Vertex Pharmaceuticals, Boston, Massachusetts, U.S.A.)
Methodology: Docking; Molecular Modeling; Bioinformatics.
Applications: Drug Discovery.
Group website: www.researchgate.net/scientific-contributions/39030953_Georgia_B_McGaughey
Laura McKemmish (University of New South Wales, Sydney, Australia)
Methodology: Quantum Chemistry.
Applications: Spectroscopy; Astrochemistry; Nonadiabatic Processes.
Group website: sites.google.com/view/laurakmckemmish/home
Julia Medvedeva (Missouri University of Science & Technology, Rolla, Missouri, U.S.A.)
Methodology: DFT; Full-Potential Linearized Augmented Plane Wave; Full-Potential Linearized Muffin-Tin Orbital.
Applications: Materials.
Group website: web.mst.edu/~juliaem/index.html
Benedetta Mennucci (University of Pisa, Pisa, Italy)
Methodology: Polarized Continuum Models for Solvent Effects; Multi-Scale Models for Environment Effects; Gaussian code.
Applications: Chemistry and Spectroscopy in Solutions.
Group website: benedetta.dcci.unipi.it
Maria Cristina Menziani (University of Modena and Reggio Emilia, Modena, Italy)
Methodology: Atomistic Simulations; Quantum Chemistry.
Applications: Biomolecules; QSAR; Crystals; Nanomaterials; Bio-inorganic Interfaces.
Group website: sites.google.com/site/compmaterchem/?invite=COC6mcMC&pli=1
Manuela Merchan (University of Valenica, Valencia, Spain)
Methodology: Multi-Reference Methods.
Applications: Excited States; Reactivity.
Group website: www.uv.es/uiqt/whoweare.html#
Celine Merlet (University of Paul Sabatier, CNRS, Toulouse, France)
Methodology: Molecular Dynamics; Coarse-Grained Models; Mesoscopic Models.
Applications: Electrochemical Energy Storage Systems.
Group website: sites.google.com/view/celinemerlet/home
Erika Merschrod (Memorial University of Newfoundland, St. John's, Newfoundland, Canada)
Methodology: Quantum Chemistry; Atomistic Simulations.
Applications: Composite and Bio-Inorganic Materials.
Group website: www.mun.ca/faculty/emerschrod/
Ingrid Mertig (Martin-Luther University, Halle, Germany)
Methodology: Quantum Mechanics; Density Functional Theory; Multiple Scattering Theory; Transport Theory.
Applications: Materials; Molecular Electronics; Magnetic Materials.
Group website: www.physik.uni-halle.de/theorie/ag/qtfk/mitarbeiter/mertig/?lang=en
Carine Michel (Lyon University, CNRS, Lyon, France)
Methodology: Multiscale Modeling; Implicit Solvation Models; DFT; Metadynamics.
Applications: Reaction Mechanisms; Biochemistry; Catalysis; Solid/Liquid Interfaces; Effect of Water on Catalytic Activity.
Group website: perso.ens-lyon.fr/carine.michel/
Beatriz Miguel (Universidad Politenica de Cartagena, Cartagena, Colombia)
Methodology: Quantum and Classical Simulations.
Applications: Spectroscopy of Water; Solutions.
Group website: sites.google.com/site/profesorasenlaupct/etsino/beatriz-miguel-hernandez
Anne Milet (Joseph Fourier University, Grenoble, France)
Methodology: SAPT; DFT; Metadynamics.
Applications: Chemical Mechanisms; Van der Waals Forces.
Group website: dcm.univ-grenoble-alpes.fr/membre/anne-milet
Yifat Miller (Ben Gurion University of Negev, Be'er Sheva, Israel)
Methodology: Molecular Mechanics; Quantum Chemistry.
Applications: Molecular Design of 3D-structures of Amyloids; In Silico Design of Novel Self-Assembling Peptides for Bionanotechnology.
Group website: in.bgu.ac.il/en/natural_science/chem/yim/Pages/default.aspx
Maria Milletti (Eastern Michigan University, Ypsilanti, Michigan, U.S.A.)
Methodology: Quantum Chemistry; DFT.
Applications: Biochemistry; Reactivity and Mechanisms.
Group website: www.emich.edu/chemistry/faculty/facultypages/mmilletti.php
Tzonka Mineva (Institut Charles Gerhardt, Montpellier, France)
Methodology: Multiscale Simulations; Quantum Chemistry; Density Functional Theory.
Applications: Surfaces; Interfaces; Heterogeneous Catalysis.
Group website: www.icgm.fr/tzonka-mineva
Katie Mitchell-Koch (Wichita State University, Wichita, Kansas, U.S.A.)
Methodology: Atomistic Simulations.
Applications: Enzymes; Solvent Dynamics.
Group website: webs.wichita.edu/?u=chem&p=/People/mitchellkoch
Aditi Mitra (New York University, New York City, U.S.A.)
Methodology: Quantum Mechanics; Statistical Mechanics.
Applications: Strongly Correlated Systems; Quantum Phase Transitions; Nanoscale Physics; Dissipative and Nonequilibrium Phenomena.
Group website: as.nyu.edu/content/nyu-as/as/faculty/aditi-mitra.html
Otilia Mo (Universidad Autonoma de Madrid, Madrid, Spain)
Methodology: .
Applications: Hydrogen Bonds; Gas-Phase Reactions of Alkaline Metal Cations; Transition Metal Cations; Alkaline-Earth Cations.
Group website: www.uam.es/departamentos/ciencias/quimica/estruct/otilia/
Afshan Mohajeri (Shiraz University, Shiraz, Iran)
Methodology: Quantum Chemistry.
Applications: Molecular Properties; Inter and Intra-Molecular Interactions; Nanostructures.
Group website: research.shirazu.ac.ir/faculty/More.asp?ID=657
Elisa Molinari (University of Modena and Reggio Emilia, Modena, Italy)
Methodology: Computer Simulations; Quantum Chemistry.
Applications: Materials; Nanotechnology; Low-Dimensional Structures.
Group website: www.nano.cnr.it/?mod=peo&id=174
Valeria Molinero (University of Utah, Salt Lake City, Utah, U.S.A.)
Methodology: Statistical Mechanics.
Applications: Supercooled Water; Salt Solutions.
Group website: chem.utah.edu/directory/molinero.php
Carla Molteni (King's College London, London, U.K.)
Methodology: Quantum Chemistry; Molecular Dynamics.
Applications: Condensed Matter; Polymers; Liquid Metal Surfaces; Photoactive Proteins; Neuroreceptors.
Group website: www.kcl.ac.uk/nms/depts/physics/people/academicstaff/molteni.aspx
Padmabati Mondal (IISER Tirupati, India)
Methodology: QM/MM; Quantum Chemistry; Molecular Dynamics; Computational Spectroscopy.
Applications: Photochemistry; Biomolecules; Transition Metal Complexes.
Group website: www.iisertirupati.ac.in/faculty/padmabatimondal/padmabati.php
Susanna Monti (CNR-ICCOM UOS di Pisa, Pisa, Italy)
Methodology: Reactive and Non-Reactive Molecular Mechanics/Dynamics.
Applications: Nanomolecular Structures for Biotechnology; Drug Design; Docking; Homology Model Building; DNA/RNA/PNA, Lipids, Micelles, Membranes in Gas Phase, in Solution, and in Inorganic Interfaces; Metal and Metal Oxide Nanoparticles.
Group website: www.pi.iccom.cnr.it/people/susanna-monti
Nelaine Mora-Diez (Thompson Rivers University, Kamloops, British Columbia, Canada)
Methodology: Quantum Chemistry.
Applications: Organic Chemistry.
Group website: kamino.tru.ca/experts/home/main/bio.html?id=nmora
Christine Morales (Hawai'i Pacific University, Honolulu, Hawaii, U.S.A.)
Methodology: Quantum Chemistry; NBO code.
Applications: Spectroscopy Modeling; Bonding Analysis.
Group website: hpu.edu/faculty/cncs/christine-morales.html
Paula Mori-Sanchez (Universidad Autonoma de Madrid, Madrid, Spain)
Methodology: Density Functional Theory.
Applications: Materials; Biomedical.
Group website: www.uam.es/ss/Satellite/Ciencias/en/1242664094743/1242668176064/persona/detallePDI/Mori_Sanchez,_Paula.htm
Carole Morrison (University of Edinburgh, Edingburgh, Scotland, U.K.)
Methodology: Quantum Chemistry; Molecular Dynamics, DFT.
Applications: Molecular Crystals; Hydrogen Bonding; Proton Migration and Transport.
Group website: www.chem.ed.ac.uk/staff/academic-staff/professor-carole-morrison
Lyudmila Moskaleva (University of Bremen, Bremen, Germany)
Methodology: Quantum Chemistry.
Applications: Molecular Structure; Reaction Mechanisms; Reactions on Surfaces; Heterogeneous Catalysis; Nanostructures.
Group website: www.iapc.uni-bremen.de/baeumer/index.php?id=CV_LM&lang=de
Christine Mottet (Centre Interdisciplinaire de Nanoscience de Marseille, Marseille, France)
Methodology: Quantum Chemistry; Molecular Dynamics; Monte-Carlo.
Applications: Alloys; Surface Chemistry; Optical Properties of Nanostructures.
Group website: www.cinam.univ-mrs.fr/site/nanoalliages2015/index.php?page=link
Tanja van Mourik (University of St. Andrews, St. Andrews, Scotland, U.K.)
Methodology: Quantum Chemistry.
Applications: Conformations of Biomolecules; IR and NMR Spectra; Solvation Effects.
Group website: risweb.st-andrews.ac.uk/portal/da/persons/tanja-van-mourik%280c9237e6-b46c-456d-9a81-d3a309de2f52%29.html
Gloria Moyano (Universidad de Antioquia, Medellin, Colombia)
Methodology: Statistical Mechanics; Quantum Chemistry.
Applications: Reaction Dynamics in Small Molecules; Rare-Gas Clusters and Solids.
Group website: https://orcid.org/0000-0002-1241-9381
Maria Andrea Mroginski (Technical University of Berlin, Berlin, Germany)
Methodology: Molecular Modeling; Quantum Chemistry; Computational Vibrational Spectroscopy for Proteins.
Applications: Biological Photoreceptors; Enzymes; Protein Adsorption.
Group website: www.biomodeling.tu-berlin.de/menue/ueber_uns/parameter/en/
Felicja Mrugala (Nicolaus Copernicus University, Torun, Poland)
Methodology: Quantum Theory of Atomic-Molecular Collisions.
Applications: Scattering; Van der Waals Systems.
Group website: www.fizyka.umk.pl/~felicja/
Carolin Mueller (Fredrich Alexander University Erlangen-Nuernberg, Erlangen, Germany)
Methodology: Quantum Chemistry; Cheminformatics.
Applications: Excited-state Processes; Photocatalysis; Photoswitches.
Group website: www.chemistry.nat.fau.eu/ccc/groups/cpc-group
Ana B. Munoz-Garcia (University of Naples Federico II, Naples, Italy)
Methodology: Quantum Chemistry; Post Hartree-Fock Embedding.
Applications: Renewable Energy; Materials; Photocatalysis; Electrocatalysis.
Group website: www.musichem.unina.it/people
Monika Musial (University of Silesia, Katowice, Poland)
Methodology: Coupled-Cluster and Equation-of-Motion Methods.
Applications: Spectroscopy; Molecular Properties.
Group website: zcht.mfc.us.edu.pl/~mm/
Dana Nachtigallova (Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Praha, Czech Republic)
Methodology: Quantum Chemistry; Non-Adiabatic Dynamics.
Applications: Non-Covalent Interactions; Hydrogen Bonding; Excited States.
Group website: scholar.google.com/citations?user=JegaSAYAAAAJ&hl=en
Maria Nagan (Stony Brook University, Stony Brook, New York, U.S.A.)
Methodology: Quantum Chemistry; Molecular Dynamics.
Applications: RNA Structure and Thermodynamics; Recognition of RNA by Proteins.
Group website: www.stonybrook.edu/commcms/chemistry/faculty/_faculty-profiles/nagan-maria.php
Agnes Nagy (University of Debrecen, Debrecen, Hungary)
Methodology: Quantum Mechanics.
Applications: Quantum Entropy; Coulomb Systems.
Group website: www.researchgate.net/profile/Agnes_Nagy3
Shobhana Narasimhan (JNCASR, Jakkur, Bangalore, India)
Methodology: Quantum Chemistry.
Applications: Nanomaterials; Surfaces; Magnetism.
Group website: www.jncasr.ac.in/shobhana
Paola Nava (Aix-Marseille University, Marseille, France)
Methodology: Quantum Chemistry; Density Functional Theory.
Applications: Transition Metals; Coordination Chemistry; Excited Sates.
Group website: ism2.univ-amu.fr/fr/annuaire/navapaola
Isabelle Navizet (Universite Paris-Est Marne-la-Vallee, Paris, France)
Methodology: Quantum Chemistry; QM/MM; DFT; Multireference Methods.
Applications: Chemiluminescence; Transition Metal Complexes; Enzymes.
Group website: alpha.univ-mlv.fr/ISABELLE
Divya Nayar (Indian Institute of Technology Delhi, India)
Methodology: Statistical Mechanics; Molecular Dynamics; Atomistic Modeling.
Applications: Macromolecules; Biomolecular and Nanomaterials Self-assembly.
Group website: sites.google.com/view/divyanayar/home
Fabrizia Negri (University of Bologna, Bologna, Italy)
Methodology: Quantum Chemistry.
Applications: Photochemistry; Molecular Photovoltaic Materials; Nanomaterials.
Group website: www.unibo.it/SitoWebDocente/default.htm?UPN=fabrizia.negri%40unibo.it&TabControl1=TabPubs&pagenum=-1
Jenny Nelson (Imperial College London, London, U.K.)
Methodology: Multiscale Modeling.
Applications: Organic Photovoltaic Materials; Molecular Electronic Materials.
Group website: www.imperial.ac.uk/people/jenny.nelson
Masha Niv (Hebrew University of Jerusalem, Jerusalem, Israel)
Methodology: Multi-Scale Models for Biology.
Applications: Bitter-Taste Receptors; Interactions and Activation of GPCRs; Structure, Function and Flexible Docking of Peptides and Peptidomimetics.
Group website: departments.agri.huji.ac.il/biochem/MashaNiv.html
Rebecca Notman (University of Warwick, Gibbet Hill, Coventry, U.K.)
Methodology: Atomistic Simulations.
Applications: Materials; Biomedicine; Pharmaceuticals.
Group website: www2.warwick.ac.uk/fac/sci/chemistry/research/notman/notmangroup/
Ariane Nunes-Alves (Technische Universitat Berlin, Berlin, Germany)
Methodology: Atomistic Simulations.
Applications: Ligand-Protein Binding; Drug Design; Tunnel Engineering.
Group website: www.unisyscat.de/people/nunes-alves-ariane.html
Ruth Nussinov (Tel Aviv University, Tel Aviv, Israel)
Methodology: Docking; Search Algorithms; Scoring Functions.
Applications: Computational Biology; Protein Secondary Structure Prediction; Protein Folding; Allosteric Effects.
Group website: www.researchgate.net/profile/Ruth_Nussinov
Julianna Olah (Budapest University of Technology and Economics, Budapest, Hungary)
Methodology: Docking; Homology Modeling; Atomistic Simulations; Quantum Chemistry; QM/MM; Density Functional Theory; Conceptual DFT.
Applications: Biomolecular and Bioinorganic Systems; Biomimetic Nitrogen Fixation; Protein Reactivity and Stability; Low-Valent Silicon and Germanium Compounds; Hydrogen-Bond Networks; Computer-Aided Drug Design; Enzyme Catalysis.
Group website: www.amkcs.ch.bme.hu/JO
Alexandra Olaya-Castro (University College London, London, U.K.)
Methodology: Quantum Mechanics of Open Systems.
Applications: Quantum Effects in Biology; Exciton and Charge Transfer Dynamics in Photosynthetic Complexes; Vibrational Dynamics in Biomolecules; Quantum Thermodynamics of Biomolecular Processes.
Group website: www.ucl.ac.uk/~ucapaol
Megan O'Mara (The Australian National University, Canberra, Australia)
Methodology: Atomistic simulations; Bioinformatics.
Applications: Drug Design; Protein/Phospholipds and Ligand Interactions.
Group website: chemistry.anu.edu.au/people/megan-omara
Mary Jo Ondrechen (Northeastern University, Boston, Massachusetts, U.S.A.)
Methodology: Atomistic Simulations; Molecular Dynamics; Homology Modeling.
Applications: In Silico Drug Design; Enzyme Catalysis; Superfamily and Structural Genomics.
Group website: www.northeastern.edu/org/
Ann Orel (University of California, Davis, California, U.S.A.)
Methodology: Quantum Mechanics.
Applications: Atomic and Molecular Physics.
Group website: ultrafast.lbl.gov/theory-and-computation/prof-ann-orel/
Maylis Orio (CNRS and Aix-Marseilles University, Marseilles, France)
Methodology: Quantum Chemistry; Molecular Modeling.
Applications: Catalysis; Bioinspired Materials; Spin-Catalysis.
Group website: ism2.univ-amu.fr/en-gb/user/2253
Silvia Osuna Oliveras (University of Girona, Girona, Spain)
Methodology: Molecular Simulations; Quantum Chemistry.
Applications: Biocatalysis; Computational Enzyme Design; Fullerenes.
Group website: silviaosuna.wordpress.com
Ruth Pachter (Air Force Research Laboratory, Wright-Patterson AFB, Ohio, U.S.A.)
Methodology: Quantum Chemistry.
Applications: Novel Materials for Air Force Applications; Excited States in Complex Environments; Non-Linear Optical Properties.
Group website: www.af.mil/About-Us/Biographies/Display/Article/105039/dr-ruth-pachter
Irina Paci (University of Victoria, Victoria, Canada)
Methodology: Multi-Scale Modeling; Dynamics.
Applications: Self-Assembly on Surfaces; Chirality; Molecular Materials.
Group website: www.uvic.ca/science/chemistry/people/faculty/irina_paci.php
Elke Pahl (Massey University, Auckland, New Zealand)
Methodology: Monte-Carlo; Molecular Dynamics.
Applications: Solids; Nanoclusters; Melting under Ambient and Extreme Conditions; Cohesive Energies.
Group website: www.massey.ac.nz/massey/expertise/profile.cfm?stref=737930
Anna Painelli (University of Parma, Parma, Italy)
Methodology: Hubbard Hamiltonians; Theoretical Spectroscopy.
Applications: Vibronic Interactions; Molecular Crystals; Conjugated Polymers.
Group website: en.unipr.it/ugov/person/19236
Alicia Palacios (Universidad Autónoma de Madrid, Madrid, Spain)
Methodology: Quantum Mechanics; Time-dependent treatments.
Applications: Femto- and attosecond dynamics; Photoionization.
Group website: atosur.qui.uam.es/alicia
Giulia Palermo (University of California, Riverside, California, U.S.A.)
Methodology: Molecular Dynamics; Enhanced Sampling; Quantum Chemistry.
Applications: Cryoelectron Microscopy Refinement; Gene Regulation; DNA Cleavage and Replication; RNA Transcription and Translation.
Group website: palermolab.com/
Pooja Panchmatia (Loughborough University, Loughborough, U.K.)
Methodology: Multi-Scale Modeling; Density Functional Theory.
Applications: Energy Storage Materials; Photovoltaics; Fuel Cells.
Group website: www.lboro.ac.uk/departments/chemistry/staff/academic-research/pooja-goddard/
Carol Parish (University of Richmond, Richmond, Virginia, U.S.A.)
Methodology: Electronic Structure and Dynamics; Conformational Search Methods.
Applications: Combustion Intermediates; Computational Drug Design.
Group website: chemistry.richmond.edu/faculty/cparish/
Kyungwha Park (Virginia Tech, Blacksburg, Virginia, U.S.A.)
Methodology: Quantum Theory; Simulations; DFT.
Applications: Materials; Magnetic Nanoparticles; Electronic, Magnetic, and Electron Transport Properties of Single-Molecule Magnets.
Group website: http://www.phys.vt.edu/~kyungwha/kpark/park.html
Ji Young Park (Samsung Electronics, South Korea).
Methodology: Ab Initio Simulations; Relativistic Quantum Chemistry.
Applications: Semiconductors; Organometallics; Surface Reactions; Redox Processes.
Group website: www.linkedin.com/in/ji-young-park-91ab4598
Abby Parrill (University of Memphis, Memphis, Tennessee, U.S.A.)
Methodology: Physical Simulations.
Applications: Structural Biology; Rational Ligand Design.
Group website: http://www.chem.memphis.edu/parrill/research.htm
Ekaterina Pas (Monash University, Melbourne, Australia)
Methodology: Quantum Chemistry; Molecular Dynamics.
Applications: Ionic Liquids; Plastic Crystals; Liquid Electrolytes; Thermodynamic and Transport Properties.
Group website: research.monash.edu/en/persons/ekaterina-pas
Melissa Pasquinelli (North Carolina State University, Raleigh, North Carolina, U.S.A.)
Methodology: Quantum Chemistry; Molecular Dynamics; Ab Initio Molecular Dynamics; Dissipative Particle Dynamics Simulations.
Applications: Soft Matter; Polymers and Fibers; Nanomaterials; Interfacial Characteristics; Mechanical Properties; Toxicology.
Group website: www.te.ncsu.edu/mpasquinelli
Beate Paulus (Freie Universitat Berlin, Berlin, Germany)
Methodology: Fragment-Based Linear Scaling Methods for Solids.
Applications: Nanocomposite Materials; Graphene; Fluorine-Containing Materials.
Group website: userpage.fu-berlin.de/~agpaulus
Christina Payne (University of Kentucky, Lexington, Kentucky, U.S.A.)
Methodology: Molecular Modeling.
Applications: Biopolymers; Biotechnology; Enzymes.
Group website: www.researchgate.net/profile/Christina_Payne2
Adriana Pecoraro (University of Naples Federico II, Naples, Italy)
Methodology: Quantum Chemistry.
Applications: Renewable Energy; Materials; Perovskites; Water Splitting.
Group website: www.musichem.unina.it/people/
Magdalena Pecul-Kudelska (University of Warsaw, Warsaw, Poland)
Methodology: Chiral Optical Spectroscopy; Nuclear Magnetic Resonance Spectroscopy; Relativistic Quantum Chemistry; Solvent Effects; Dalton code; Dirac code.
Applications: Molecular Properties in Solutions.
Rossitza Pentcheva (University of Duisburg-Essen, Duisburg, Germany)
Methodology: DFT.
Applications: Oxide Materials; Interfaces.
Group website: www.uni-due.de/sfbtrr247/people/pentcheva.php
Ganga Periyasamy (Bangalore University, Bangalore, India)
Methodology: Quantum Chemistry; Molecular Dynamics.
Applications: Nanoclusters; Molecular Logic Gates; Charge-Transfer Dynamics; Redox Switches and Peptides.
Group website: scholar.google.co.in/citations?hl=en&user=WhmAZ2IAAAAJ&view_op=list_works
Katarzyna Pernal (Technical University of Lodz, Lodz, Poland)
Methodology: Quantum Chemistry; DFT; Density Matrix Functional Theory; Response Properties.
Group website: fizyka.p.lodz.pl/en/employees/katarzyna-pernal/
Aurelie Perrier (University Paris Diderot, Paris, France)
Methodology: Quantum Chemistry.
Applications: Photoactive Molecules; Photochromic Compounds; Nanoparticles and Nanoclusters.
Group website: www.researchgate.net/profile/Aurelie_Perrier
Trilisa Perrine (Ohio Northern University, Ada, Ohio, U.S.A.)
Methodology: Quantum Chemistry.
Applications: Molecular Electronics Device Design; Bonding and Oxidation State Relationship in Inorganic Compounds.
Group website: www.onu.edu/directory/trilisa-perrine
Christine Peter (University of Konstanz, Konstanz, Germany)
Methodology: Coarse-Grained Simulations; Multiscale Modeling.
Applications: Peptide Aggregation; Bioinspired Materials; Biopolimers in Electrolytes; Viral Caspids; Protein/Lipid Membrane Interactions.
Group website: cms.uni-konstanz.de/peter/
Sigrid Peyerimhoff (University of Bonn, Bonn, Germany)
Methodology: Ab Initio; Multi-Reference CI.
Applications: Excited States; Spectroscopy; Atmospheric Chemistry; Clusters.
Group website: www.chemie.uni-bonn.de/pctc/mulliken-center/peyerimhoff
Daniela Pfannkuche (University of Hamburg, Hamburg, Germany)
Methodology: Quantum Mechanics.
Applications: Dynamics in Correlated Systems; Transport through Nanostructures; Model Systems in Short-Pulsed Light Fields.
Group website: www.mpsd.mpg.de/person/48921/2736
Adi Pick (Hebrew Univeristy of Jerusalem, Jerusalem, Israel)
Methodology: Quantum Optics; Non-Hermitian Quantum Mechanics.
Applications: Coherent Control; Quantum Computing.
Group website: adipick.huji.ac.il/
Silvia Picozzi (CNR-Spin, L'Aquila, Italy)
Methodology: Atomistic Simulations.
Applications: Materials; Magnets; Semiconductors; Ferroelectric Materials.
Group website: www.spin.cnr.it/index.php/people/46-researchers/45-picozzi-silvia.html
Elisa Pieri (University of North Carolina at Chapel Hill, Chapel Hill, North Carolina, U.S.A.)
Methodology: Quantum Chemistry; Ab Initio Molecular Dynamics; Multi-scale Modeling; TeraChem code.
Applications: Photochemistry; Bioimaging; Optogenetics; Protein Engineering.
Group website: chem.unc.edu/faculty/pieri-elisa
Adriana Pierini (National University of Cordoba, Cordoba, Argentina)
Methodology: Quantum Chemistry.
Applications: Organic Chemistry.
Group website: www.fcq.unc.edu.ar/profesores/pierini.php
Kristine Pierloot (University of Leuven, Leuven, Belgium)
Methodology: Multi-Reference Perturbation Theory; DFT; Molcas code.
Applications: Transition Metal and Coordination Compounds; Electronic Spectroscopy.
Group website: quantchem.kuleuven.be/ccc
Adriana Pietropaolo (University of Catanzaro, Catanzaro, Italy)
Methodology: Nanoscale Simulations; Free-Energy Simulations; Molecular Dynamics; Statistical Mechanics; Quantum Chemistry.
Applications: Chiral Photoswitches; Supramolecular Chirality; Small Ligand Binding to Biological Molecules.
Group website: adrianapietropaolo.wordpress.com/about
Yuan Ping (University of Wisconsin-Madison, Madison, Wisconsin, U.S.A.)
Methodology: Quantum Chemistry; Solid State Theory; Density Functional Theory.
Applications: Interfaces; Low-Dimensional Materials; Solar Energy.
Group website: www.physics.wisc.edu/directory/ping-yuan
Barbara Herrera Pisani (Ponfificia Universidad Catolica de Chile, Santiago, Chile)
Methodology: Quantum Chemistry.
Applications: Proton Transfer; Molecular Properties; Reaction Mechanisms.
Group website: quimicateorica.uc.cl/integrantes/barbaraherrera.html?showall=1
Estelle Pitard (University of Montpellier and CNRS, Montpellier, France)
Methodology: Statistical Mechanics.
Applications: Fluids; Gels; Polymers; Colloids.
Group website: www.coulomb.univ-montp2.fr/spip.php?page=pageperso&nom=PITARD&prenom=Estelle&lang=f
Antonella Di Pizio (Technical University of Munich, Munich, Germany)
Methodology: Molecular Modeling; Chemoinformatics; Docking.
Applications: Drug Discovery; Taste Receptors.
Group website: www.researchgate.net/profile/Antonella_Di_Pizio
Maren Podewitz (Technical University Wien, Vienna, Austria)
Methodology: Multiscale Modeling; Quantum Chemistry; Molecular Dynamics.
Applications: Catalysis; Reactivity and Selectivity in Complex Systems.
Group website: podewitz-lab.org/
Inna Ponomareva (University of South Florida, Tampa, Florida, U.S.A.)
Methodology: Solid State Theory; Quantum Chemistry.
Applications: Materials and Nanostructures; Ferroelectrics; Semiconductors; Piezoelectrics.
Group website: shell.cas.usf.edu/~iponomar
Carol Post (Purdue University, West Lafayette, Indiana, U.S.A.)
Methodology: Computational Chemistry.
Applications: Drug Design.
Group website: www.mcmp.purdue.edu/faculty/?uid=cbp
Shana Posy (Bristol-Myers Squibb, New York City, New York, U.S.A.)
Methodology: Molecular Modeling.
Applications: Computer-Aided Drug Discovery.
Group website: www.researchgate.net/scientific-contributions/56994117_Shana_L_Posy
Brigitte Pouilly (University of Lille, Lille, France)
Methodology: Classical MD; Semiclassical MD; MCTDH.
Applications: Photodissociation; Clusters.
Group website: www.phlam.univ-lille1.fr/pub/f/themas/pcmt/
Sarah (Sally) Price (University College London, London, U.K.)
Methodology: Quantum Chemistry; Model Intermolecular Potentials.
Applications: Organics Solid State; Crystal Structure and Property Prediction; Polymorphism.
Group website: www.ucl.ac.uk/chemistry/people/sarah-sally-price-frs
Rita Prosmiti (Institute of Fundamental Physics, Spanish National Research Council, Madrid, Spain)
Methodology: Quantum Chemistry; Quantum, Semiclassical, and Classical Dynamics; Potential Energy Surfaces.
Applications: Computational Spectroscopy; Nonlinear Processes; Transport Phenomena.
Group website: fama.iff.csic.es/personas/rita/index-RP.html
Ana Proykova (University of Sofia, Sofia, Bulgaria)
Methodology: Mote-Carlo; Molecular Dynamics; Genetic Algorithms; Quantum Chemistry.
Applications: Nanoscaled Systems (Clusters, Fullerens, Graphene, Carbon Nanotubes).
Group website: cluster.phys.uni-sofia.bg/en/home
Cristina Puzzarini (University of Bologna, Bologna, Italy)
Methodology: Ab Initio; Computational Spectroscopy; Cfour code.
Applications: Molecular Structure and Properties.
Group website: www.unibo.it/SitoWebDocente/default.htm?upn=cristina.puzzarini%40unibo.it&TabControl1=TabContatti
Karin Rabe (Rutgers University, Piscataway, New Jersey, U.S.A.)
Methodology: DFT; Effective Hamiltonians.
Applications: Materials; Ferroelectrics; Magnetic and Monmagnetic Martensites.
Group website: www.physics.rutgers.edu/~karin
Mala Radhakrishnan (Wellesley College, Wellesley, Massachusetts, U.S.A.)
Methodology: Atomistic Simulations.
Applications: Biomolecules; Drug Design.
Group website: http://www.wellesley.edu/chemistry/facultystaff/radhakrishnan
Talat Rahman (University of Central Florida, Orlando, Florida, U.S.A.)
Methodology: Atomistic Simulations; Multi-Scale Modeling.
Applications: Nanoscale Phenomena; Functional Materials; Nanoalloys; Diffusion at Solid surfaces; Thin Film Growth; Surface Morphological Evolution of Nanostructures.
Group website: physics.ucf.edu/~talat/
Maria Ramos (University of Porto, Porto, Portugal)
Methodology: Quantum Chemistry; Molecular Dynamics; Docking Models.
Applications: Enzymes; Drug Design.
Group website: www.fc.up.pt/pessoas/mjramos/
Elizabeth Read (University of California, Irvine, California, U.S.A.)
Methodology: Multi-Scale Modeling.
Applications: Dynamics of Complex Biochemical Systems and Regulation of Immune Responses.
Group website: www.eng.uci.edu/users/elizabeth-l-read
Sivan Refaely-Abramson (Weizmann Institute, Rehovot, Israel)
Methodology: Density Functional Theory; Bethe-Salpeter.
Applications: Functional Materials; Excitonic Processes; Polaritonics.
Group website: www.weizmann.ac.il/materials/Sivan/home
Nadia Rega (University of Napoli Federico II, Napoli, Italy)
Methodology: Quantum Chemistry; Ab Initio Molecular Dynamics; Continuum Solvent Models; Gaussian Code.
Applications: Chemistry and Spectroscopy in Condensed Phase.
Group website: www.docenti.unina.it/nadia.rega
Katharine Reid (University of Nottingham, Nottingham, U.K.)
Methodology: Photoelectron Imaging Spectra; Time-Resolved Spectroscopy.
Applications: Structure and Mechanisms of Intramolecular Energy Redistribution in the Excited States of Small Polyatomic Molecules.
Group website: www.nottingham.ac.uk/chemistry/people/katharine.reid
Lucia Reining (ETSF Palaiseau, France)
Methodology: DFT, GW.
Applications: Spectroscopy and Excited States in Solids.
Group website: etsf.polytechnique.fr
Francoise Remacle (University of Liege, Liege, Belgium)
Methodology: Electronic and Nuclear Dynamics; Control; Information Theoretic Approach for High Throughput Genomic and Proteomic Data.
Applications: Molecular Logic; Dynamics of Excited States in Dense Level Systems; High Molecular Rydberg States; Site-Selected Reactivity in Ionized Peptides; Arrays of Metallic Quantum Dots; Transport and Magnetic Properties of Molecular and Nanosystems; Systems Biology.
Group website: www.tcp.ulg.ac.be
Susan Rempe (Sandia National Laboratory, Albuquerque, New Mexico, U.S.A.)
Methodology: Quantum Chemistry; Molecular Dynamics; Coarse Graining.
Applications: Biomolecules; Selective Binding and Transport Mechanisms; Biomimentics.
Group website: www.sandia.gov/bioenergy-biodefense/Rempe.html
Nathalie Reuter (University of Bergen, Bergen, Norway)
Methodology: Molecular Mechanics; QM/MM; Elastic Network Models.
Applications: Protein Dynamics.
Group website: www.uib.no/en/persons/Nathalie.Reuter
Alessandra Ricca (NASA Ames Research Center, Ames, California, U.S.A.)
Methodology: Quantum Chemistry.
Applications: Astrobiology; Spectroscopy.
Group website: www.nasa.gov/content/alessandra-ricca
Betsy Rice (Army Research Laboratory, Aberdeen, Maryland, U.S.A.)
Methodology: Multiscale Modeling; Reactive Molecular Dynamics; Quantum Chemistry.
Applications: Materials.
Julia Rice (IBM, Almaden, California, U.S.A.)
Methodology: Quantum Chemistry; Databases.
Applications: Protein Folding and 3-D Molecular Similarity Matching of Databases of Flexible Molecules; Annotations in Life Sciences.
Group website: researcher.watson.ibm.com/researcher/view.php?person=us-jrice
Sereina Riniker (ETH, Zurich, Switzerland)
Methodology: Molecular Dynamics; Force-Fields; Multi-Resolution Methods; Cheminformatics.
Applications: Biomolecules.
Group website: www.riniker.ethz.ch/the-group.html
Marisol Ripoll (Institute of Complex Systems, Juelich, Germany)
Methodology: Mesoscale Simulations; Multiparticle Collision Dynamics.
Applications: Polymers; Colloids.
Group website: www.fz-juelich.de/SharedDocs/Personen/ICS/ICS-2/EN/Ripoll_M.html
Placida Rodriguez Hernandez (Inst. Materiales y Nanotecnologia, Universidad de La Laguna, Tenerife, Islas Canarias, Spain).
Methodology: DFT.
Applications: Materials and Nanomaterials under Extreme Conditions.
Group website: www.researchgate.net/profile/Placida_Rodriguez/publications
Ursula Roethlisberger (Swiss Federal Institute of Technology, Lausanne, Switzerland)
Methodology: QM/MM; Car-Parinello MD; Long-Scale MD.
Applications: Photoactive Systems; Reactivity in Gas-Phase and Solutions.
Group website: lcbcpc21.epfl.ch
Jutta Rogal (University of Bochum, Bochum, Germany)
Methodology: Atomistic Simulations.
Applications: Phase Transformations in Solids; Diffusion and Segregation of Light Elements in Iron and Steel.
Group website: www.icams.de/content/people/icams-staff-members/?detail=129
Dr. Nina Rohringer (Max Plank Institute for Structure and Dynamics of Matter, Hamburg, Germany)
Methodology: Quantum Dynamics.
Applications: X-Ray Spectroscopy; High-Intensity X-Ray Propagation; Ultrafast Processes.
Group website: www.mpsd.mpg.de/person/38397/2736
Mariana Rossi (Fritz Haber Institute, Berlin, Germany)
Methodology: Density Functional Theory; Quantum Chemistry; Path Integrals.
Applications: Hydrogen-Bonded Systems in Solid State and Biochemsitry; Bio/Inorganic Interfaces.
Group website: www.fhi-berlin.mpg.de/~rossi/old/personal_fhi/Main.html
Edina Rosta (King's College, London, U.K.)
Methodology: QM/MM; Kinetic Network Models of Molecular Signaling Pathways; Q-CHEM code.
Applications: Metal Ion Catalyzed Phosphate Hydrolysis and Transfer; Substituent Effects in Marcus Theory of Electron Transfer.
Group website: www.kcl.ac.uk/biohealth/research/divisions/chemistry/about/people/core/rostaedina.aspx
Carme Rovira (University of Barcelona and Catalan Institution for Research and Advances Studies, ICREA, Barcelona, Spain)
Methodology: Ab Initio Molecular Dynamics; QM/MM; Metadynamics.
Applications: Chemical Reactivity; Carbohydrate-Active Enzymes; Hemeproteins.
Group website: www.icrea.cat/Web/ScientificStaff/Carme-Rovira-Virgili-411
Durba Roy (Birla Institute of Technology and Science, Pilani, Hyderabad, India)
Methodology: Molecular Dynamics.
Applications: Folding and Electron Transfer in Ionic Liquids; Photosynthetic Reaction Centers.
Group website: universe.bits-pilani.ac.in/hyderabad/durba/Profile
Sharani Roy (The University of Tennessee, Knoxville, Tennessee, U.S.A.)
Methodology: Quantum Mechanics; Quantum Chemistry.
Applications: Molecular Electronics; Gas-Surface Scattering; Heterogeneous Catalysis; Chemical Sensing; Nanochemistry.
Group website: chem.utk.edu/people/sharani-roy/
Susmita Roy (IISER Kolkata, India)
Methodology: Statistical Mechanics; Atomistic Simulations.
Applications: Nucleic Acids Structure-Function Relationship; RNA Regulation.
Group website: www.iiserkol.ac.in/web/en/people/faculty/dcs/susmita-roy
Isabel Rozas (Trinity College Dublin, Dublin, Ireland)
Methodology: Molecular Modeling.
Applications: Computer-Aided Drug Design.
Group website: www.tcd.ie/Chemistry/staff/people/Rozas
Brenda Rubenstein (Brown University, Providence, Rhode Island, U.S.A.)
Methodology: Statistical Mechanics.
Applications: Condensed matter physics; biophysics.
Group website: www.brown.edu/research/labs/rubenstein
Maria Belen Ruiz-Ruiz (Friedrich Alexander University Erlangen-Nuernberg, Erlangen, Germany)
Methodology: Hylleraas Configuration Interaction; Slater Orbitals.
Applications: High-Accuracy Calculations.
Group website: www.chemistry.nat.fau.eu/person/maria-belen-ruiz-ruiz
Dorota Rutkowska-Zbik (Jerzy Haber Intitute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Krakow, Poland)
Methodology: DFT; Molecular Dynamics.
Applications: Catalysis.
Group website: www.ik-pan.krakow.pl/Szczegoly-profilu.107+M502ef51bfdb.0.html
Adrienn Ruzsinszky (Temple University, Philadelphia, Pennsylvania, U.S.A.)
Methodology: DFT; Functional Development.
Applications: Solid State.
Group website: phys.cst.temple.edu/~aruzsinszky/
Emily Ryan (Boston University, Boston, Massachusetts, U.S.A.)
Methodology: Multi-Scale Modeling.
Applications: Heat Transfer; Fluid Mechanics; Reactive Transport; Fuel Cells; Electrochemistry; Competitive Adsorption; Porous Media.
Group website: www.bu.edu/me/people/faculty/pz/emily-ryan-ph-d/
Heather Rypkema (University of Louisville, Lexington, Kentucky, U.S.A.)
Methodology: Quantum Chemistry.
Applications: Reactivity; Bonding.
Group website: louisville.edu/chemistry/directory/faculty/h eather-a-rypkema.html
Sophie Sacquin-Mora (CNRS, Paris, France)
Methodology: Multiscale Dynamics; Coarse-Grained Models; Docking.
Applications: Protein Mechanics and Function; Protein-Protein Interactions.
Group website: www-lbt.ibpc.fr/people/sacquin
Joanna Sadlej (University of Warsaw, Warsaw, Poland)
Methodology: Spectroscopy Modeling; Relativistic Effects in NMR.
Applications: Molecular Complexes; Hydrogen Dihydrogen Bonds; Chirality Transfer.
Group website: publications.iupac.org/organ/members/s/sadlej.html
Marianna Safronova (University of Delaware, Newark, Delaware, U.S.A.)
Methodology: High Accuracy Electronic Structure Calculations.
Applications: Quantum Computing; Optical Atomic Clocks; Ultracold Atoms.
Group website: www.physics.udel.edu/~msafrono/
Celeste Sagui (North Carolina State, Raleigh, North Carolina, U.S.A.)
Methodology: Large-Scale Simulations; Polarizable Force Fields; Multi-Scale Modeling.
Applications: Biomolecules; DNA; Icosecondss Antibiotics; Protein-Nucleic Acid Interactions.
Group website: physics.sciences.ncsu.edu/people/sagui/
Michelle A. Sahai (University of Roehampton, London, U.K.)
Methodology: Atomistic Simulations; Molecular Dynamics; Quantum Chemistry; Machine Learning.
Applications: Molecular Mechanisms of Biological Processes; Membrane Proteins.
Group website: scholar.google.co.uk/citations?user=UyBUqfcAAAAJ&hl=en
Outi Salo-Ahen (Abo Akademi University, Turku, Finland)
Methodology: Molecular Dynamics; Atomistic Modeling.
Applications: Medicinal Chemistry; Drug Design.
Group website: www.pharmscilab.fi/o-salo-ahen
Romelia Salomon (Pfizer, Boston, Massachusetts, U.S.A.)
Methodology: Molecular Dynamics; Enhanced Sampling Methods.
Applications: Drug Development; Protein-Ligand Recognition; Molecular Signaling.
Group website: www.researchgate.net/profile/Romelia_Salomon_ferrer
Ulrike Salzner (Bilkent University, Ankara, Turkey)
Methodology: Spectroscopy Modeling; DFT.
Applications: Design of Conducting Polymers; Theoretical Organic Chemistry; Anomeric Effects; Population Analysis.
Group website: www.fen.bilkent.edu.tr/~salzner/main.htm
Zara Sands (Confo Therapeutics, Ghent, Belgium)
Methodology: Molecular Modeling; Atomistic Simulations.
Applications: Computational Drug Design.
Group website: www.linkedin.com/in/zarasands
Cristina Sanz-Sanz (Autonoma University of Madrid, Spain)
Methodology: Quantum Chemistry; Surface Fitting; Quantum Dynamics: Molecular Dynamics.
Applications: Photochemistry; Spectroscopy; Reactivity; Laser Control.
Group website: www.uam.es/departamentos/ciencias/qfa/aqf/en/sublinea_25.html
Marina Saphiannikova (Grenzer) (Leibniz Institute for Theory of Polymers, Dresden, Germany)
Methodology: Statistical Mechanics; Molecular Dynamics; Multiscale Modeling.
Applications: Photosensitive Materials; Magneto-Sensitive Elastomers; Mechanical Reinforcement in Filled Polymers.
Group website: scholar.google.com/citations?user=KquvmJoAAAAJ&hl=ja
Andela Saric (University College London, London, U.K.)
Methodology: Statistical Mechanics; Atomistic Simulations.
Applications: Biological Assembly; Protein Aggregation.
Group website: www.ucl.ac.uk/physics-living-systems/msc-biological-physics/academics/andela-saric
Sapna Sarupria (Clemson University, Clemson, South Carolina, U.S.A.)
Methodology: Multiscale Modeling; Molecular Modeling; Statistical Mechanics.
Applications: Materials; Membrane Folding; Nucleation.
Group website: www.clemson.edu/ces/molecularsimulations/
Elvira Sayfutyarova (Penn State University, University Park, Pennsylvania, U.S.A.)
Methodology: Quantum Chemistry; Multi-Reference Methods; PySCF Code.
Applications: Photochemistry; Photovoltaics.
Group website: science.psu.edu/chem/people/evs5812
Birgit Schiott (Aarhus University, Aarhus, Denmark)
Methodology: Atomistic Simulations.
Applications: Enzymes; Proteins; Fibrillation.
Group website: pure.au.dk/portal/en/persons/birgit-schioett(27c1af35-c8f3-471f-a448-02fd2fbd18bf).html
Tamar Schlick (New York University, New York, New York, U.S.A.)
Methodology: Molecular Dynamics; QM/MM; Graph Theory.
Applications: DNA Repair and Fidelity; RNA Structure and Function; Chromatin Folding.
Group website: www.biomath.nyu.edu/index/people/tamar_schlick.html
Ann Schmeidekamp (The Pennsylvania State University, Abington, Pennsylvania, U.S.A.)
Methodology: Quantum Chemistry; DFT; QM/MM.
Applications: Bioinorganic Materials; Transition Metal Compounds.
Group website: www.personal.psu.edu/faculty/a/m/ams/
Friederike Schmid (Johannes Gutenberg University of Mainz, Mainz, Germany)
Methodology: Statistical Mechanics; Atomistic Simulations; Discrete and Continuum Models.
Applications: Soft Matter; Bio and Bio-Inspired Systems; Polymers; Nanomatter.
Group website: www.cinema.uni-mainz.de/62.php
Nadine Schneider (Novartis Institutes or BioMedical Research, Switzerland)
Methodology: Cheminformatics; Machine Learning.
Applications: Drug Discovery.
Group website: google scholar profile
Nadine Schwierz (University of Augsburg Augsburg, Germany)
Methodology: Molecular Dynamics; QM/MM; Coarse-Graining; Enhanced Sampling Techniques; Machine Learning.
Applications: Biomolecules; RNA.
Group website: www.uni-augsburg.de/de/fakultaet/mntf/physik/groups/cbio/research
Dvira Segal (University of Toronto, Toronto, Canada)
Methodology: Path Integrals; Spin-Boson Models; Quantum Dissipative Systems; Quantum and Classical Transport; Non-equilibrium Dynamics.
Applications: Heat Engines; Charge and Energy Transfer Processes at Nanoscale.
Group website: www.chem.utoronto.ca/~dsegal/
Tamar Seideman (Northwestern University, Evanston, Illinois, U.S.A.)
Methodology: Quantum Dynamics; Coherent Control; Coherence Spectroscopies; Quantum Transport.
Applications: Current-Driven Dynamics; Molecular Machines; Ultrafast Nanoplasmonics; Information Guidance in Nanoscale; Interaction of Matter with Intense Laser Fields.
Group website: chemgroups.northwestern.edu/seideman/index.html
Robin L. B. Selinger (Kent State University, Kent, Ohio, U.S.A.)
Methodology: Molecular Dynamics; Coarse-Grained Models; Finite Element Methods.
Applications: Soft Matter; Liquid Crystal Polymer Networks; Liquid Crystals; Lipid Membranes.
Group website: www.kent.edu/cpip/profile/robin-selinger
Annabella Selloni (Princeton University, Princeton, New Jersey, U.S.A.)
Methodology: Ab Initio Molecular Dynamics; DFT; TDDFT.
Applications: Materials; Surface Structural and Electronic Properties; Chemisorption; Surface Diffusion and Reactions; Catalysis.
Group website: chemists.princeton.edu/selloni/
Rocio Semino (Sorbonne University, Paris, France)
Methodology: Reactive and Classical Atomistic Simulations; Multi-Scale Modeling; Enhanced Sampling Techniques; Machine Learning.
Applications: Structure and Dynamics of Condensed Matter Systems (Liquids, Porous Materials, Interfaces, Confining Environments); Transport of Charged Species in Solutions; Nanoparticle Aggregation in Polymeric Matrices and Solutions; Self-Assembly Processes.
Group website: www.rociosemino.com
Sangita Sen (Indian Institute of Science and Research, Kolkata, India)
Methodology: Quantum Chemistry; Density Functional Theory; Coupled-Cluster Theory
Applications: Molecules in Strong Magnetic Fields.
Group website: www.iiserkol.ac.in/web/en/people/faculty/dcs/sangita-sen/#gsc.tab=0
Maria L. Senent Diez (Instituto de Estructura de la Materia, Madrid, Spain)
Methodology: Quantum Chemistry.
Applications: Astrophysics; Atmospheric Chemistry; Hydrogen Bonding; Computational Spectroscopy.
Group website: tct1.iem.csic.es/senent.htm
Durba Sengupta (National Chemical Laboratory, Pune, India)
Methodology: Statistical Mechanics.
Applications: Self-Organization and Self-Assembly; Membrane Biology.
Group website: academic.ncl.res.in/d.sengupta
Neelanjana Sengupta (Indian Institute of Science Education and Research, Kolkata, India)
Methodology: Molecular Dynamics; Statistical Mechanics.
Applications: Biomolecular Structure and Dynamics; Bio-Nano Interfaces; Protein Folding and Misfolding; Amyloidogenesisn Nanochannels; Solvent Effects on Biomolecules.
Group website: www.iiserkol.ac.in/web/en/people/faculty/dbs/n-sengupta/
Farnaz A. Shakib (New Jersey Institute of Technology, Newark, New Jersey, U.S.A.)
Methodology: Ab Initio Molecular Dynamics; Quantum Dynamics.
Applications: Photoelectronic Energy Conversion; Energy Storage; Electrically Transduced Chemical Sensing.
Group website: people.njit.edu/faculty/shakib
Shaama Sharada (University of Southern California, Los Angeles, California, U.S.A.)
Methodology: Density Functional Theory.
Applications: Catalysis; electrochemistry; corrosion, zeolites.
Group website: scholar.google.com/citations?user=U6IAZYgAAAAJ&hl=en
Sahar Sharifzadeh (Boston University, Boston, Massachusetts, U.S.A.)
Methodology: Quantum Chemistry; Density Functional Theory.
Applications: Optoelectronic Properties of Materials; Excited State Phenomena; Semiconductors.
Group website: www.bu.edu/ece/people/faculty/o-z/sahar-sharifzadeh/
Manju Sharma (University of Hyderabad, Hyderabad, India)
Methodology: Atomistic Simulations.
Applications: Carbon Capture; Enhanced Nucleation; Drug Design.
Group website: chemistry.uohyd.ac.in/~msr/
Rati Sharma (IISER Bhopal, India)
Methodology: Statistical Mechanics; Bioinformatics; Machine Learning.
Applications: Noise in Cellular Kinetic Pathways; Stress Response Dynamics.
Group website: chm.iiserb.ac.in/faculty_profile.php?id=MzU=&lname=cmF0aQ==
Sangeeta Sharma (MPI fuer Mikrostrukturphysik, Halle, Germany)
Methodology: Reduced Density Matrix Functional Theory; Optimized Effective Potential.
Applications: Materials; Non-Collinear Magnetism; Electron Loss Spectroscopy; Optics and Magneto Optics; Superconductors; Graphene; Li-Ion Batteries; F-Electron Systems.
Group website: www1.mpi-halle.mpg.de/~sharma/
Joan-Emma Shea (University of California Santa Barbara, Santa Barbara, California, U.S.A.)
Methodology: Statistical Mechanics.
Applications: Biological Systems.
Group website: web.chem.ucsb.edu/~sheagroup/
Elena Sheka (Peoples' Friendship University, Moscow, Russia)
Methodology: Quantum Chemistry; Molecular Dynamics.
Applications: Molecular Crystals; Nanoparticles; Carbon Nanotubes; Fullerenes; Graphene; Excitonics; Exciton-Phonon Interaction; Phonon Spectra; Vibronic Spectra; Phase Transformations.
Group website: old.rudn.ru/esp/?pagec=999
Jana Shen (University of Maryland, Baltimore, Maryland, U.S.A.)
Methodology: Molecular Dynamics; Atomistic Simulations; Bioinformatics.
Applications: Protein Folding, Stability, and Interactions; Drug Design.
Group website: www.computchem.org
Tricia Shepherd (Franklin & Marshall College, Lancaster, Pennsylvania, U.S.A.)
Methodology: Quantum Chemistry; Monte-Carlo; Molecular Dynamics; Stochastic Dynamics Simulations.
Applications: Dynamic Behavior and Thermodynamic Properties of Complex Systems.
Group website: www.fandm.edu/tricia-shepherd
Irene Shim (Technical University of Denmark, Kgs. Lyngby, Denmark)
Methodology: Quantum Chemistry.
Applications: Biochemistry.
Group website: www.dtu.dk/english/Service/Phonebook/Person?id=2274&cpid=926&tab=2&qt=dtupublicationquery
Liu Shu (Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, China)
Methodology: Quantum Mechanics; Quantum Dynamics.
Applications: State-to-state, differential cross section, vibrational excitation.
Group website: english.dicp.cas.cn/sourcedb/people/Profes/202310/t20231031_462116.html
Avital Shurki (Hebrew University of Jerusalem, Jerusalem, Israel)
Methodology: QM/MM; Valence Bond Theory.
Applications: Enzyme Catalysis; Metallochaperones; Hydrolysis of GTP by G-Proteins; Hydrolysis of Organo-Phosphate Esters by ButyrylColineEsterase; Conversion of Halo-Alkanes into Alcohols in Haloalkane-Dehalogenaze.
Group website: medicine.ekmd.huji.ac.il/en/research/avitalsh/Pages/default.aspxx
Lena Siminie (McGill University, Montreal, Canada)
Methodology: Quantum Mechanics; Path Integrals.
Applications: Molecular Conductivity; .
Group website: sites.google.com/view/lenasimine/intro
Aude Simon (University of Toulouse and CNRS, Toulouse, France)
Methodology: Quantum Chemistry; Molecular Dynamics.
Applications: Spectroscopy; Astrochemistry; Atmospheric Chemistry; Molecular Clusters.
Group website: www.lcpq.ups-tlse.fr/spip.php?article1130&lang=fr
Susan Sinnott (The Pennsylvania State University, State College, Pennsylvania, U.S.A.)
Methodology: Molecular Dynamics; Charge Optimized Many-Body Potentials.
Applications: Materials; Surface Chemistry.
Group website: science.psu.edu/chem/people/sbs5563
Jagoda Slawinska (Zernike Institute for Advanced Materials, University of Groningen, The Netherlands)
Methodology: Atomistic Simulations.
Applications: Spintronics; Ferroelectrics; 2D Materials and Heterostructures.
Group website: www.rug.nl/research/zernike/theory-of-condensed-matter/slawinska-group
Lyudmila Slipchenko (Purdue University, West Lafayette, Indiana, U.S.A.)
Methodology: Fragmentation Methods; Effective Fragment Potential Method; Coupled-Cluster and Equation of Motion Theory; Q-CHEM code; GAMESS code.
Applications: Solvent Effects; Spectroscopy in Condensed Media; Non-Covalent Interactions.
Group website: www.chem.purdue.edu/people/profile/lslipche
Olga Smirnova (Max Born Institute, Berlin, Germany)
Methodology: Quantum Chemistry; Strong Field S-matrix; R-matrix; SF-EVA.
Applications: Strong Fields; Non-Linear Phenomena.
Group website: mbi-berlin.de/p/olgasmirnova
Cristiane Morais Smith (University of Utrecht, Utrecht, Netherlands)
Methodology: Quantum Mechanics.
Applications: Materials; Strongly Correlated Systems; Topological Phase Transitions; Quantum Magnetism; Quantum Hall Effect; Dissipation in Quantum Systems.
Group website: www.staff.science.uu.nl/~morai101
Dayle Smith (Oak Ridge National Laboratory, Oak Ridge, Tennessee U.S.A.)
Methodology: Atomistic Modeling; Force Fields; Quantum Chemistry.
Applications: Condensed Phase; Biomolecules.
Group website: www.linkedin.com/in/daylesmith
Erica Smith (University of New England, Armidale, Australia)
Methodology: Molecular Dynamics.
Applications: Industrial Polymers; Processes at Interfaces; Peptide and Membrane Interactions.
Group website: www.une.edu.au/staff-profiles/science-and-technology/erica.sm
Thereza Soares (University of Sao Paulo, Sao Paulo, Brazil)
Methodology: Atomistic Simulations; Multiscale Simulations; Forcefields; SuAVE Code.
Applications: Biochemistry; Medicinal Chemistry; Lipid Bilayers.
Group website: www.researchgate.net/profile/Thereza-Soares-2
Mariona Sodupe (University Autonoma de Barcelona, Barcelona, Spain)
Methodology: Quantum Chemistry; DFT; Atomistic Simulations.
Applications: Surface Properties of Silica; Adsorption and Reactivity of Biomolecules; Metal Cations in Biosystems.
Group website: grupsderecerca.uab.cat/getab/content/mariona-sodupe-roure
Micheline Soley (University of Wisconsin-Madison, Madison, Wisconsin, U.S.A.)
Methodology: Quantum Computing; Quantum Dynamics.
Applications: Ultracold Chemistry; Quantum Control; Spectroscopy.
Group website: soley.wiscweb.wisc.edu/
Gemma Solomon (University of Copenhagen, Copenhagen, Denmark)
Methodology: Quantum Chemistry; Atomistic Simulations.
Applications: Electrical and Thermal Transport through Molecules; Molecular Electronics.
Group website: chem.ku.dk/ansatte/alle/?pure=en/persons/388554
Carmen Sousa (University of Barcelona, Spain)
Methodology: Quantum Chemistry; Multiconfigurational Methods.
Applications: Excited States in Extended Systems; Electronic Excitations of Transition Metal Complexes.
Group website: www.ub.edu/cmsl
Nicola Spaldin (ETH, Zurich, Switzerland)
Methodology: Quantum Chemistry; Atomistic Simulations; DFT.
Applications: Materials; Magnetoelectricity; Antiferromagnetic Domains.
Group website: theory.mat.ethz.ch/people/person-detail.MTc3MjY0.TGlzdC8yNDIzLDExMDc5MzA0OTc=.html
Michelle J.S. Spencer (RMIT University, Melbourne, Australia)
Methodology: Density Functional Theory; Ab Initio MD; Quantum Mechanics.
Applications: Materials; 1D and 2D Nanomaterials (Silicene, Graphene, Oxides, Metals); Surface Reactions.
Group website: www.rmit.edu.au/contact/staff-contacts/academic-staff/s/spencer-dr-michelle
Catherine Stampf (University of Sydney, Sydney, Australia)
Methodology: Quantum Chemistry; Condensed Matter Theory.
Applications: Metal Surfaces; Surface Phase Transitions; Materials for Hard Coatings.
Group website: www.physics.usyd.edu.au/cmt/home.php?x=stampfl
Ellen Stechel (Arizona State University, Temple, Arizona, U.S.A.)
Methodology: Computer Modeling.
Applications: Materials; Energy Research; CO2 conversion.
Group website: sustainability.asu.edu/people/persbio.php?pid=8344
Janice Steckel (NETL, DOE, Pittsburgh, Pennsylvania, U.S.A.)
Methodology: Quantum Chemistry; Machine Learning.
Applications: Membranes; CO2 Capture and Storage.
Group website: www.chem.pitt.edu/person/janice-steckel
Tamar Stein (Hebrew University of Jerusalem, Jerusalem, Israel)
Methodology: Quantum Chemistry; Molecular Dynamics.
Applications: Astrochemistry; Molecules on Surfaces; Clusters; Prebiotic Chemistry.
Group website: steinresearch.huji.ac.il/home
Stella Stopkowicz (University of Mainz, Mainz, Germany)
Methodology: Coupled-Cluster; Equation-of-Motion; Relativistic Quantum Chemistry; CFour Software.
Applications: Relativistic Effects; Electronic Structure in Strong Magnetic Fields.
Group website: www.tc.uni-mainz.de/eng/304.php
Anna Stradomska-Szymczak (University of Glasgow, Glasgow, Scotland, U.K.)
Methodology: Quantum Chemistry.
Applications: Electronically Excited States in Molecules and Molecular Aggregates.
Group website: www.gla.ac.uk/schools/chemistry/staff/?webapp=staffcontact&action=person&id=4edde8e0879e
Birgit Strodel (Heinrich Heine University, Duesseldorf, Germany)
Methodology: Atomistic Simulations; Molecular Dynamics; Docking.
Applications: Protein Aggregation and Misfolding in Neurodegenerative Diseases; Amyloid-Lipid Interactions; Computational Enzyme Design.
Group website: www.computationalbiochemistry.hhu.de/en
Joanna I. Sulkowska (University of Warsaw, Warsaw, Poland)
Methodology: Bioinformatics; Knot Theory.
Applications: Protein Structure and Properties.
Group website: jsulkowska.cent.uw.edu.pl
Marialore Sulpizi (Mainz University, Mainz, Germany)
Methodology: Car-Parinello Molecular Dynamics; Molecular Dynamics; QM/MM.
Applications: Electrochemsitry; Coupled Proton-Electron Transport.
Group website: www.komet1.physik.uni-mainz.de/people/marialore-sulpizi/
K. Sumithra (Birla Institute of Technology and Science, Pilani, Hyderabad, India)
Methodology: Atomistic Simulations; Pattern Recognition.
Applications: Polymers; Disordered Media; Carbon Nanotubes.
Group website: http://universe.bits-pilani.ac.in/hyderabad/ksumithra/Profile
Jennifer Schwartz (Syracuse University, Syracuse, New York, U.S.A.)
Methodology: Statistical Mechanics.
Applications: Percolation; Rheology.
Group website: jmschwarztheorygroup.syr.edu
Jessica M.J. Swanson (University of Utah, Salt Lake City, Utah, U.S.A)
Methodology: Multiscale Modeling; Reactive Molecular Dynamics; Free Energy Simulations; Kinetic Modeling.
Applications: Proton Transport in Biomolecules; ATP Hydrolysis; Membrane Biophysics; Biomolecular Kinetic Modeling.
Group website: chem.utah.edu/directory/swanson.php
R.S. Swathi (Indian Institute of Science Education and Research, Tiruvanthapuram, India)
Methodology: Quantum Chemistry.
Applications: Optical Excitations in Metal Nanostructures; Surface-Enhanced Spectroscopy; Interactions Between Molecules and Ions with Graphene, Graphane, Graphyne, and Carbon Nanotubes.
Group website: www.iisertvm.ac.in/faculty/swathi
Malgorzata Szczesniak (Maria Briant; University of Oakland, Oakland, Michigan, U.S.A.)
Methodology: Functionals for Dispersion; DFT based SAPT.
Applications: Clusters; Non-Covalent Interactions; Open-Shell Complexes.
Group website: oakland.edu/chemistry/top-links/faculty/bryant/
Gloria Tabacchi (University of Insubria, Como, Italy)
Methodology: Quantum Chemistry; DFT; Force-Fields.
Applications: Chemical Vapor Deposition; Enzymatic Catalysis; Temperature/Pressure Induced Transitions in Minerals; Zeolites; Dye-Zeolite Composites; Catalysis; Bio-Inorganic Materials.
Group website: scienze-como.uninsubria.it/gloria
Alia Tadjer (University of Sophia, Sophia, Bulgaria)
Methodology: Quantum Chemistry.
Applications: Extended Organic p-Electronic Molecular Systems; Conducting and High-Spin States; Defect States; Doped PAHs; Surfactant Monolayers at the Gas/Liquid Interface.
Keiko Takano (Ochanomizu University, Tokyo, Japan)
Methodology: Quantum Chemistry.
Applications: Reaction Mechanisms; Molecular Interactions; Glycoscience.
Group website: www.msg.chem.iastate.edu/GROUP/former_members/Takano.html
Dahbia Talbi (University of Montpellier II, France)
Methodology: Quantum Chemistry.
Applications: Astrochemistry; Spectroscopy.
Group website: www.iau.org/administration/membership/individual/17036/
Shuxia Tao (Eindhoven University of Technology, Eindhoven, Netherlands)
Methodology: Quantum Chemistry.
Applications: Materials; Solar Energy; Photovoltaics.
Group website: www.tue.nl/en/research/researchers/shuxia-tao
Srabani Taraphder (Indian Institute of Technology, Kharagpur, India)
Methodology: Atomistic Simulations; Molecular Dynamics; Monte Carlo; Empirical Valence Bond.
Applications: Enzyme Catalysis; Interfaces.
Group website: www.chemistry.iitkgp.ac.in/~srabani/
Francesca Tavazza (NIST, Gaithersburg, Maryland, U.S.A.)
Methodology: Density Functional Theory; Molecular Dynamics; Monte Carlo.
Applications: Properties of Metals.
Group website: www.linkedin.com/pub/francesca-tavazza/64/4a7/b91
Snigdha Thakur (Indian Institute of Science Education and Research Bhopal, Bhopal, India)
Methodology: Equilibrium and Non-Equilibrium Statistical Mechanics; Coarse-Grained Simulations.
Applications: Soft Condensed Matter.
Group website: home.iiserb.ac.in/~sthakur/sites.google.com/a/iiserb.ac.in/snigdhathakur
Lipi Thukral (CSIR-IGB, New Delhi, India)
Methodology: Molecular Dynamics.
Applications: Protein Folding; Protein-Molecule Interactions; Supra-Molecular Assemblies.
Group website: www.igib.res.in/?q=LipiThukral
Irina Tikhonova (Queen's University, Belfast, U.K.)
Methodology: Multiscale Modeling.
Applications: Drug Delivery; Pharmaceuticals.
Group website: pure.qub.ac.uk/portal/en/persons/irina-tikhonova(9f7b2569-d0ac-4fa3-9b37-4bedc7a4e3f3).html
Florentina Tofoleanu (Novartis Institute for Biomedical Research, Cambridge, Massachusetts, U.S.A.)
Methodology: Statistical Mechanics; Molecular Dynamics; SAMPL.
Applications: Membrane Proteins; Alzheimers Alpha-Beta Peptides.
Group website: scholar.google.com/citations?hl=en&user=c23FSiIAAAAJ&view_op=list_works&sortby=pubdate
Sanja Tomic (Ruder Boskovic Institute, Zagreb, Croatia)
Methodology: Quantum Chemistry; Molecular Dynamics.
Applications: Enzyme Catalysis.
Aimee Tomlinson (University of North Georgia, Dahlonega, Georgia, U.S.A.)
Methodology: Quantum Chemistry; High-Performance Computing.
Applications: Circular Dichroism; OLED Solar Cells; Biological Assemblies.
Group website: ung.edu/chemistry-biochemistry/faculty-staff-bio/aimee-tomlinson.php
Cristina Toninelli (Université Paris-Dauphine, Paris, France)
Methodology: Probability and Mathematical Statistical Mechanics.
Applications: Mixing Times; Spectral Gap; Kinetically Constrained Models; Out-of-Equilibrium and Aging Dynamics; Hydrodynamic Limit; Large Deviations; Tagged Particle Diffusion; Liquid-Glass Transitions and Glassy Dynamics; Cellular Automata and Bootstrap Percolation; Coalescence Processes.
Group website: www.ceremade.dauphine.fr/~toninelli/
Maya Topf (Institute of Structural and Molecular Biology, Birkbecl/UCL, London, England)
Methodology: Molecular Modeling; Bioinformatics.
Applications: Characterization of Structures of Molecular Machines.
Group website: topf-group.ismb.lon.ac.uk/Home.html
Hedieh Torabifard (University of Michigan, Ann Arbor, Michigan, U.S.A)
Methodology: Molecular Modeling; Molecular Dynamics; QM/MM.
Applications: Proton Channels in Biomembranes.
Group website: scholar.google.com/citations?user=Sq_5UTsAAAAJ&hl=en
Paivi Torma (Aalto University, Aalto, Finland)
Methodology: Many-Body Quantum Physics.
Applications: Ultracold gases; Nanoscience; Nanoplasmonics.
Group website: www.aalto.fi/en/people/paivi-torma
Jeanine Tortajada (Evry University, CNRS, Evry, France)
Methodology: Quantum Chemistry; Atomistic Simulations.
Applications: Molecular Properties and Reactivity.
Group website: www.researchgate.net/profile/Jeanine_Tortajada
Celine Toubin (University of Lille, Lille, France)
Methodology: Quantum Chemistry; Molecular Dynamics.
Applications: Atmospheric Chemistry; Astrochemistry.
Group website: www.phlam.univ-lille1.fr/pub/f/themas/pcmt/
Lorena Tribe (The Pennsylvania State University - Berks, Reading, Pennsylvania, U.S.A.)
Methodology: DFT.
Applications: Sorption; Environmental Interfaces.
Group website: berks.psu.edu/person/tribe-lorena
Mukta Tripathy (Indian Institute of Technology Bombay, Bombay, India)
Applications: Colloids.
Group website: www.che.iitb.ac.in/online/faculty/mukta-tripathy
Dhara Trivedi (Clarkson University, Potsdam, New York, U.S.A.)
Methodology: Quantum Chemistry; DFT; Semiclassical Dynamics.
Applications: Nanomaterials; Perovskites; Quantum Dots; Solar Energy; MOFs; Photoelectrodes.
Group website: dharatrivedi.github.io
Cristina Trujillo (University of Manchester, Manchester, U.K.)
Methodology: Atomistic Simulations.
Applications: Catalysis.
Group website: trujilloresearchgroup.com
Joanna Trylska (University of Warsaw, Warsaw, Poland)
Methodology: Multi-Scale Modeling; Molecular Dynamics.
Applications: Molecular Machines; Ribosome Function.
Group website: bionano.cent.uw.edu.pl
Yi-Jung Tu (National Chi Nan University, Taiwan)
Methodology: Quantum Chemistry; Molecular Dynamics.
Applications: Transition Metals; Catalysis.
Group website: scholar.google.com/citations?hl=en&user=p2NCRYUAAAAJ&view_op=list_works&sortby=pubdate
Shelly Tzlil (Technion, Haifa, Israel)
Methodology: Statistical Mechanics; Monte Carlo.
Applications: Complex Fluids; Soft Matter; Nanomechanics; Cell Mechanics and Mechanosensing; Cell-Biomaterial Interaction; Mechano-Sensitive Soft Biomaterials; Nerve Regeneration Using Mechanical Signals; Single-Molecule Forces.
Group website: cellmech.net.technion.ac.il
Llinersy Uranga-Pina (University of Havana, Havana, Cuba)
Methodology: Quantum Dynamics; Quantum Chemistry.
Applications: Photoinduced Processes; Hydrodynamics.
Group website: www.researchgate.net/profile/Llinersy_Uranga-Pina
Morgane Vacher (University of Nantes, Nantes, France)
Methodology: Quantum Mechanics; Ab Initio Molecular Dynamics.
Applications: Photochemistry; Attochemistry.
Group website: morganevacher.wordpress.com
Nathalie Vaeck (Universite Libre de Bruxelles, Bruxelles, Belgium)
Methodology: Quantum Chemistry; Plane Wave DFT; Quantum Dynamics; Quantum Control.
Applications: Astrochemistry; Quantum Computing; Nanoelectronics.
Group website: www.ulb.ac.be/cpm
Nagarajan Vaidehi (Beckman Research Institute of the City of Hope, Duarte, California, U.S.A.)
Methodology: Molecular Dynamics.
Applications: Drug Design.
Group website: www.cityofhope.org/faculty/nagarajan-vaidehi
Cristiana Di Valentin (University of Milano-Bicocca, Milano, Italy)
Methodology: DFT.
Applications: Materials; Solar Energy.
Group website: www2.mater.unimib.it/utenti/pacchioni/people.htm
Loredana Valenzano (Michigan Technological University, Houghton, Michigan, U.S.A.)
Methodology: Quantum Chemistry; Multi-Scale Modeling.
Applications: Materials; Molecular Crystals; Adsorption on Surfaces and in Cavities; Solvent Effects.
Group website: www.mtu.edu/chemistry/department/faculty/valenzano
Valerie Vallet (University of Lille, Lille, France)
Methodology: Relativistic Quantum Chemistry.
Applications: Materials; Heavy Elements.
Group website: www.phlam.univ-lille1.fr/pub/f/themas/pcmt/homepages/vallet.html
Valerie Vassier-Welborn (Virginia Tech, Blacksburg, Virginia, U.S.A.)
Methodology: Multiscale Modeling.
Applications: Interfaces; Enzymes; Nanoelectronics.
Group website: www.valeriewelborn.com/
Lourdes Vega (Khalifa University of Science and Technology, Abu Dhabi, U.A.E)
Methodology: Statistical Mechanics; Atomistic Simulations.
Applications: Carbon Capture and Utilization; Adsorption and Catalysis.
Group website: scholar.google.es/citations?user=RUesAz0AAAAJ&hl=en
Aliki Vegiri (Theoretical and Physical Chemistry Institute, Athens, Greece)
Methodology: Quantum Chemistry.
Applications: Ionic Glasses; Hydrogen Bond.
Group website: www.eie.gr/nhrf/institutes/tpci/cvs/cv-vegiri-gr.html
Ana Velasco (Universidad de Valladolid, Valladolid, Spain)
Methodology: Semi-Empirical and Ab Initio Quantum Chemistry.
Applications: Spectroscopy; Molecular Rydberg States.
Group website: uva-es.academia.edu/AnaVelasco
Satyavani Vemparala (Institute of Mathematical Sciences, Chennai, India)
Methodology: Statistical Mechanics; Atomistic Simulations.
Applications: Soft Condensed Matter.
Group website: www.imsc.res.in/~vani/WebPage/IMSC-page/Welcome.html
Agnes Vibok (University of Debrecen, Debrecen, Hungary)
Methodology: Quantum Dynamics.
Applications: Non-Adiabatic Processes; Photoinduced Dynamics; Vibronic Effects.
Group website: www.phys.unideb.hu/~vibok/
Ana Vila Verde (University of Duisburg-Essen, Duisburg, Germany)
Methodology: Molecular Dynamics; Monte Carlo; Atomistic and Coarse-Grained Simulations; Fixed Charges and Polarizable Models.
Applications: Ion-Ion, Ion-Water, Ion-Protein, Polymer-Protein Interactions; Static and Dynamic Properties of Electrolytes; Fluorinated Proteins; Impact of Mechanical Force on Protein Function.
Group website: wiki.uni-due.de/vilaverde/index.php/Main_Page
Minaxi Vinodkumar (V. P. & R. P. T. P. Science College, Gujarat, India)
Methodology: R-Matrix.
Applications: Electron-Molecule Scattering.
Group website: http://researchminaxi.blogspot.in/
Angela Violi (University of Michigan, Ann Arbor, Michigan, U.S.A.)
Methodology: Multiscale Models; Coarse-Grained Models; Kinetic Monte Carlo; Molecular Dynamics.
Applications: Chemistry of Fuels and Biofuels; Nanoparticle Formation in Combustion Systems; Transport Properties of Fuels.
Group website: www-personal.umich.edu/~avioli
Saru Vishweshwara (Indian Institute of Science, Bangalore, India)
Methodology: Molecular Dynamics; Quantum Chemistry; Graph Theory.
Applications: Protein Structure and Dynamics; Short Hydrogen Bonds.
Group website: mbu.iisc.ernet.in/~vishgp/
Regina de Vivie-Riedle (LMU Munich, Munich, Germany)
Methodology: Quantum Mechanics.
Applications: Optimal Control; Ultrafast Processes.
Group website: www.cup.uni-muenchen.de/pc/devivie/index.html
Mary Van Vleet (Spelman College, Atlanta, Georgia, U.S.A.)
Methodology: Atomistic Simulations; Ab Initio Forcefields.
Applications: Molecular Materials; Molecular Crystals.
Group website: www.spelman.edu/staff/profiles/mary-van-vleet.html
Bess Vlaisavljevich (University of Iowa, Iowa City, Iowa, U.S.A.)
Methodology: Quantum Chemistry.
Applications: Materials; Transition Metals; Lanthanides; Actinides.
Group website: vlaisavljevich.lab.uiowa.edu
Rebecca Wade (University of Heidelberg and Heidelberg Institute for Theoretical Studies (HITS), Heidelberg, Germany)
Methodology: Physical Simulations; Bioinformatics; Molecular Dynamics.
Applications: Protein Interactions, Binding, and Recognition.
Group website: www.h-its.org/research/mcm/
Habibah A. Wahab (University Sains Malaysia, Pulau Pinang, Malaysia)
Methodology: Docking; Bioinformatics.
Applications: Medicinal Chemistry.
Group website: www.researchgate.net/profile/Habibah_Wahab
Alice Walker (Wayne State University, Detroit, Michigan, U.S.A.)
Methodology: Quantum Chemistry; Molecular Dynamics.
Applications: Photochemistry in Biological Systems.
Group website: clasprofiles.wayne.edu/profile/fg3012
Jayne Wallace (Oxford Nanopore Technologies, Oxford, U.K.)
Methodology: Atomistic and Coarse-Grained Molecular Dynamics.
Applications: Membrane Proteins; Enzymes; DNA-Protein Interactions.
Tiffany Walsh (Deakin University, Greelong, Australia)
Methodology: Atomistic Modeling of Large Systems; Force Fields.
Applications: Bio/Nano Interfaces; Biomolecule-Mediated Assembly of Inorganic Nanoparticles; Mechanical Response of Biosystems.
Group website: www.deakin.edu.au/about-deakin/people/tiffany-walsh
Feng Wang (Swinburne University of Technology, Melbourne, Australia)
Methodology: Quantum Mechanics; DFT; TDDFT.
Applications: Spectroscopy; Rational Design of Drugs and Materials; Organic DSSC; Biomolecules.
Group website: www.swinburne.edu.au/science-engineering-technology/staff/profile/index.php?id=fwang
Lichang Wang (Southern Illinois University, Carbondale, Illinois, U.S.A.)
Methodology: Molecular Dynamics; Nuclear DFT; TDDFT.
Applications: Transition Metal Nanoparticles; Electron Excitation and Transfer Processes; Catalysis.
Group website: www.chem.siu.edu/faculty-staff/faculty/wang.php
Yongmei Wang (The University of Memphis, Memphis, Tennessee, U.S.A.)
Methodology: Physical Simulations.
Applications: Macromolecules; Gene Delivery; Microfluidic Separations of Macromolecules; Molecular Recognition.
Group website: www.memphis.edu/chem/people/faculty/wang.php
Mariana Weissmann (National Nuclear Energy Commission, San Martin, Argentina)
Methodology: Quantum Chemistry.
Applications: Solid State.
Group website: www.tandar.cnea.gov.ar/grupos/solidos/solidos.html#[[Mariana%20Weissmann]]
Renata Wentzcovitch (Columbia University, New York City, New York, U.S.A.)
Methodology: Quantum Chemistry; Density Functional Theory; Pseudo-Potentials;Molecular Dynamics.
Applications: Material at High Pressures and Temperatures; Mineral Physics and Geophysics; Planetary Materials; Spintronic Materials.
Group website: apam.columbia.edu/renata-m-m-wentzcovitch
Julia Westermayr (Leipzig University, Leipzig, Germany)
Methodology: Machine Learning.
Applications: Photochemistry; Molecular Materials.
Group website: www.chemie.uni-leipzig.de/wilhelm-ostwald-institut-fuer-physikalische-und-theoretische-chemie/juniorprofessur-westermayr
Stacey Wetmore (University of Lethbridge, Lethbridge, Alberta, Canada)
Methodology: Atomistic Simulations.
Applications: DNA Damage and Repair.
Group website: people.uleth.ca/~stacey.wetmore
Birgitta Whaley (University of California Berkeley, Berkeley, California, U.S.A.)
Methodology: Quantum Mechanics.
Applications: Chemical Dynamics in Strongly Quantum Environments; Clusters; Quantum Information and Computations.
Group website: http://www.cchem.berkeley.edu/kbwgrp/index.php/Main/HomePage
Lauren Wickstrom (CUNY-Borough of Manhattan Community College, New York City, U.S.A.)
Methodology: Statistical Mechanics; Molecular Dynamics.
Applications: Role of Water in Protein-Ligand Interactions; Biomolecular Recognition.
Group website: scholar.google.com/citations?hl=en&user=46-1dsMAAAAJ&view_op=list_works&sortby=pubdate
Astrid Silvia de Wijn (Norwegian University of Science and Technology, Trondheim, Norway)
Methodology: Statistical Mechanics; Molecular Dynamics; Monte Carlo.
Applications: Tribology; Transport Properties of Liquids and Gases.
Group website: www.syonax.net/science/research
Angela Wilson (Michigan State University, East Lansing, Michigan, U.S.A.)
Methodology: Ab Initio Methods; Basis Sets; Multi-Reference Methods.
Applications: Transition Metal Chemistry; Heavy Element Chemistry; Sustainable Chemistry.
Group website: www2.chemistry.msu.edu/faculty/wilson/people/akwilson.htm
Arlene Wilson-Gordon (Bar Ilan University, Ramat-Gan, Israel)
Methodology: Quantum Mechanics.
Applications: Interactions of Light with Matter; Non-Linear and Quantum Optics; Atomic Clocks; Magnetometry.
Group website: www1.biu.ac.il/indexE.php?id=7740&pt=30&pid=7707&level=2&cPath=7702,7707,7740
Theresa Windus (Iowa State University, Ames, Iowa, U.S.A.)
Methodology: High-Performance Computations; GAMESS code; NWChem code.
Applications: Actinide Chemistry; Aerosols; Cell Signaling.
Group website: www.chem.iastate.edu/faculty/Theresa_Windus
Malgorzata Witko (Polish Academy of Sciences, Warsaw, Poland)
Methodology: Quantum Chemistry.
Applications: Catalysis.
Group website: www.researchgate.net/profile/M_Witko
Marta Wloch (Oakland University, Oakland, Michigan, U.S.A.)
Methodology: Coupled-Cluster and Equation of Motion Methods; Perturbation Theory; GAMESS code.
Applications: Molecular Structure; Reaction Mechanisms; Spectroscopy.
Group website: oakland.edu/chemistry/top-links/faculty/Wloch/
Lilia Woods (University of South Florida, Tampa, Florida, U.S.A.)
Methodology: Quantum mechanics; Quantum Electrodynamics; Many-body Theory; Density Functional Theory; Tight Binding models.
Applications: Condensed Matter Physics; Semiconductor and Optical Nanostructures; Carbon Nanotubes; Thermionic and Thermoelectric Materials.
Group website: physics.usf.edu/faculty/lwoods/
Judy Wu (University of Houston, Houston, Texas, U.S.A.)
Methodology: Quantum Chemistry.
Applications: Catalysis; Self-Assembly; Molecular Recognition.
Group website: www.uh.edu/nsm/chemistry/people/faculty/Wu/
Ruixue Xu (University of Science and Technology of China, Hefei, Anhui, China)
Methodology: Non-Perturbative and Non-Markovian Quantum Dissipation Theories; Numerical Methods for Dynamics of Complex Systems.
Applications: Electron and Energy Transfer; Reactions and Nonlinear Spectroscopies in Condensed phase and Biochemical Systems.
Group website: staff.ustc.edu.cn/~rxxu/index_Eng.html
Sophia Yaliraki (Imperial College, London, U.K.)
Methodology: Quantum Dynamics; Statistical Mechanics; Multiscale Modeling.
Applications: Nanomaterial and Biological Self-Assembling Systems.
Group website: www.ch.ic.ac.uk/yaliraki
Hsiao-Ching Yang (Fu-Jen Catholic University, Taiwan)
Methodology: Atomistic Simulations.
Applications: Catalysis; Bio-inspired Materials; Conducting Polymers.
Group website: 140.136.176.3/joom/data/eng/Faculty/H-C%20Yang.htm
Ping Yang (Los Alamos National Laboratory, Los Alamos, New Mexico, U.S.A.)
Methodology: Relativistic Quantum Chemistry; Ab Initio Methods.
Applications: Electronic Structure, Reactivity, and Dynamics of Heavy-Element and Transition-Metal Complexes; F-Element Chemistry; Materials.
Group website: www.researchgate.net/profile/Ping_Yang9
Irene Yarovsky (RMIT University, Melbourne, Australia)
Methodology: Atomistic Simulations.
Applications: Materials; Self-Assembly; Nanoscale Structures; Protein Aggregation; Peptide-Modified Nanostructures.
Group website: www.rmit.edu.au/staff/irene-yarovsky
Susanne Yelin (Harvard University, Cambridge, Massachusetts, U.S.A.)
Methodology: Quantum Mechanics.
Applications: Quantum Optics; Quantum Control of Ultra-cold Molecules; Coherent Control in Condensed Matter; Quantum Information Science.
Group website: www.physics.harvard.edu/people/facpages/yelin
Yaraslava Yingling (North Carolina State University, Raleigh, North Caroline, U.S.A.)
Methodology: Large-Scale MD; Multiscale Modeling
Applications: Bio-Organic and Bio-Inorganic Interfaces; DNA and RNA Based Materials; Cellulose Biosynthesis.
Group website: www.mse.ncsu.edu/people/ygyingli/
Mina Yoon (Oak Ridge National Laboratory, Oak Ridge, Tennessee, U.S.A.)
Methodology: Quantum Chemistry; Condensed Matter Theory.
Applications: Solid State; Electronic Materials; Surfaces; Nanoparticles; Perovskytes.
Group website: www.ornl.gov/staff-profile/mina-yoon
Chin-Hui Yu (National Tsing Hua University, Hsinchu, Taiwan)
Methodology: Quantum Chemsitry.
Applications: Molecular Structure; Hydrogen Bonds; Chemical Reactivity; Spectroscopy.
Group website: chem-en.web.nthu.edu.tw/files/13-1117-33479.php
Elizabeth Yuriev (Monash Institute of Pharmaceutical Sciences, Monash, Australia)
Methodology: Homology Modeling; Docking.
Applications: Interactions of Carbohydrate Ligands and Glycopeptides with Proteins.
Group website: www.monash.edu/pharm/about/events/education-symposium/speakers/2019-prato-speakers/elizabeth-yuriev
Emanuela Zaccarelli (Sapienza University of Rome, Rome, Italy)
Methodology: Statistical Mechanics; Monte Carlo; Molecular Dynamics.
Applications: Colloids; Gels; Glasses; Polymers; Proteins.
Group website: www.roma1.infn.it/~zaccarel/curriculum.htm
Judit Zador (Sandia National Laboratory, Livermore, California, U.S.A.)
Methodology: Quantum Chemistry; Reaction Kinetics; Transition-State Theory; Master Equation.
Applications: Reaction Rates; Combustion Chemistry; Atmospheric Chemistry.
Group website: crf.sandia.gov/combustion-research-facility/working-with-the-crf/crf-staff-2/judit-zador//
Laura Zanetti-Polzi (Center S3, CNR Institute of Nanoscience, Modena, Italy)
Methodology: Atomistic Simulations; QM/MM.
Applications: Biophysics; Proteins; Charge transfer reactions; Spectroscopy.
Group website: www.nano.cnr.it/?mod=peo&id=447
Zeila Zanolli (Catalan Institute of Nanoscience and Nanotechnology (ICN2), Barcelona, Spain)
Methodology: Density Functional Theory.
Applications: Transport Properties of Nanomaterials; Carbon Nanotubes; Graphene; Ferroelectrics.
Group website: zeilazanolli.wordpress.com/home
Dominika Zgid (University of Michigan, Ann Arbor, Michigan, U.S.A.)
Methodology: QM/MM; Density Matrix Functional Theory.
Applications: Semiconductors; Heterostructures; Thin Layered Films; Materials; Catalysis.
Group website: www-personal.umich.edu/~zgid/Welcome.html
Wendy Zhang (The University of Chicago, Chicago, Illinois, U.S.A.)
Methodology: Statistical Mechanics.
Applications: Fluid and Non-Linear Dynamics; Soft Condensed Matter.
Group website: physics.uchicago.edu/people/profile/wendy-w.-zhang/
Beata Ziaja-Motyka (CFEL-DESY, Hamburg, Germany)
Methodology: Quantum Mechanics; Atomistic Simulations.
Applications: Radiation-Induced Processes in Complex Systems.
Group website: desy-theory.cfel.de/e17879/e22222
Annette Zippelius (Institute for Theoretical Physics, Goettingen, Germany)
Methodology: Statistical Mechanics.
Applications: Liquids and Glasses; Rheology; Polymers.
Group website: www.theorie.physik.uni-goettingen.de/forschung/stat/zippelius
Eva Zurek (University at Buffalo, Buffalo, New York, U.S.A.)
Methodology: Quantum Chemistry; DFT.
Applications: Materials and Nanoscale Systems; Solids under High Pressure; Solvated Electrons; Fullerene Nano-clusters; NMR of Carbon Nanotubes; Catalysis.
Group website: arts-sciences.buffalo.edu/chemistry/faculty/faculty-directory/zurek.html/