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

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

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 (University of Leoben, Leoben, Austria)

Methodology: Plane-wave DFT; EXC!TING code.

Applications: Organic Semiconductors; Alloys; Electronic Excitations in Materials.

Group website: amadm.unileoben.ac.at/cad.html

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/medchem/directory/faculty/amin/

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.emsl.pnnl.gov/emslweb/people/amity-andersen

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.

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

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.oci.unizh.ch/group.pages/baldridge

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/nms/depts/physics/people/academicstaff/baletto.aspx

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/forschung/oe/em/materialentwicklung/research/research-groups/theory-group/index_en.html

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/personal_pdi/ciencias/yara/

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/academics/schools/arts/departments/chemistry/faculty/barnes.html

Carmen Barrientos (Universidad de Valladolid, Valladolid, Spain)

Methodology: Quantum Chemistry; Density Functional Theory.

Applications: Astrochemistry; Exotic Molecules.

Group website: http://www3.uva.es/ccg

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/mml/msed/thermodynamics_kinetics/chandler_becker.cfm

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

Methodology: Quantum Chemistry.

Applications: Metal Clusters.

Group website: www.fciencias.unam.mx/directorio/32939

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

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.ciq.uaem.mx/nosotros/margarita-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

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: groupsarika.hpage.co.in

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: www.nottingham.ac.uk/chemistry/people/elena.bichoutskaia

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: icqms.shu.edu.cn/?page_id=26

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/cpht/correl/people/biermann/homepage.htm

Parbati Biswas (Delhi University, Dehli, India)

Methodology: Statistical Theory; Model Potentials.

Applications: Structure and Properties of Proteins; DNA.

Group website: www.du.ac.in/index.php?id=270&fmember=1361&cid=263

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/vbk

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: abaddon.phys.uniroma1.it/index.php/group-members/sbonella

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: www.ico.uni-jena.de/condensed_matter_theory.html

Anne Boutin (CNRS, Paris, France)

Methodology: Molecular Dynamics.

Applications: Molecular Crystals; Clusters; Phase Transitions.

Group website: hartree.chimie.ens.fr/theorie/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

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: winnie.chem-eng.northwestern.edu/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: theochem.chem.rug.nl/~broer

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: www.icb.cnrs.fr/OMR/SMA/BHonvault

Patrizia Calaminici (CINVESTAV, Mexico City, Mexico)

Methodology: DFT; Molecular Dynamics.

Applications: Metals and Transition Metal Clusters; Zeolites; Fullerenes; Water Nucleation; Biomolecules.

Group website: www.quimica.cinvestav.mx/Directorio/Investigadores/DraCalaminiciPatrizia.aspx

Maria Jose Calhorda (University of Lisbon, Lisbon, Portugal)

Methodology: Quantum Chemistry.

Applications: Mechanisms of Organometallic Reactions; Catalysis.

Group website: www.fc.ul.pt/en/pagina/2129/maria-jos%C3%A9-calhorda

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/nms/depts/mathematics/people/atoz/Cammarotac.aspx

Eva Campo (Bangor University, Gwynedd, U.K.)

Methodology: Atomistic Simulations.

Applications: Materials; Opto-Nano-Mechanics.

Group website: www.evacampo.com

Natalie Cann (Queen's University, Kingston, Ontario, Canada)

Methodology: Molecular Dynamics; Polarizable Fluid Models; Parallel Algorithms.

Applications: Chirality; Chirality Transfer; Racemic Fluids.

Group website: www.chem.queensu.ca/people/faculty/cann/

Chiara Cappelli (SNS Pisa, Pisa, Italy)

Methodology: Polarizable Continuum Model; Response Theory.

Applications: Polymeric Materials; Collagen; Spectroscopy in Solutions; Chiral Spectra.

Group website: en.sns.it/ugov/persone/chiara-cappelli

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: sitemaker.umich.edu/carlsonlab/investigator.html

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: materials.technion.ac.il/maytal-caspary-toroker-computation/

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: msme.u-pem.fr/equipe-chimie-theorique/personnel/permanents/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: www.chem.ndhu.edu.tw/files/11-1027-5337.php

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: http://www.clas.ufl.edu/users/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/

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: mynsm.uh.edu/groups/cheunggroup

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/Courses/Home.html

Ilaria Ciofini (Paris Tech, CNRS, Paris, France)

Methodology: Quantum Chemistry; DFT.

Applications: Molecular Spintronics; Magnetic Couplings.

Group website: www.enscp.fr/labos/LECA/Research/site_msc/equipe.html

Paulette Clancy (Cornell University, Ithaca, New Your, 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/people/profile.cfm?netid=pqc1

Aurora Clark (Washington State University, Pullman, Washington, 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/home

Carine Clavaguera (CNRS, Palaiseau, France)

Methodology: Quantum Chemistry; Polarizable Force Fields.

Applications: Actinides and Lantanides; Aqueous Solutions.

Group website: www.dcmr.polytechnique.fr/spip/spip.php?rubrique36&lang=fr

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

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

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 (Australian National University, Canberra, Australia)

Methodology: Quantum Chemistry; Kinetics Modeling.

Applications: Reaction Mechanisms; Physical Organic Chemistry; Polymerization; Electrostatic Catalysis.

Group website: rsc.anu.edu.au/~mcoote/

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

Girogina Corongiu (University of Insubria, Como, Italy)

Methodology: Ab Initio; Parallel Algorithms; Statistical Mechanics.

Applications: Liquids; Biomolecules; Pharmacological Molecules.

Group website: www.uninsubria.eu/research/chemenviro/cv_Corongiu.htm

Ines Corral Perez (Universidad Autonoma de Madrid, Mardid, Spain)

Methodology: Electronic Structure; Molecular Dynamics.

Applications: Biological Systems; Molecular Materials.

Group website: moles-reac.qui.uam.es/staff/icorral

Orkid Coskuner-Weber (University of Texas, San Antonio, Texas, U.S.A.)

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: utsa.edu/chem/coskuner-weber.html

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.drugdesign.gr

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: people.nas.nasa.gov/ioana/home.html

Deborah Crittenden (University of Canterbury, Christchurch, New Zealand)

Methodology: Quantum Chemistry; Molecular Dynamics.

Applications: Atmospheric Chemistry; Hydration; Molecular Magnets.

Group website: www.chem.canterbury.ac.nz/researchgroup/crittenden_group/research.shtml

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

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

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/people/faculty/dps/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.html

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: delemottelab.theophys.kth.se

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: oasisapps.curtin.edu.au/staff/profile/view/Raffaella.Demichelis

Evelyn Deplazes (Curtin University, Perth, Australia)

Methodology: Multiscale Modeling; Docking; Atomistic Simulations.

Applications: Pepride-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: www.uam.es/departamentos/ciencias/quimica /spline/cristina/index.html

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: www.uc.edu/webapps/artscidir/artsciprofiles/profile/profile_details.aspx?eID=MTc3ODk4

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: ichf.edu.pl/person/dodziuk.htm

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: sites.google.com/site/cdomene

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/faculty/DORMIDONTOVA.htm

Nadja Doslic (Ruder Boskovic Institute, Zagreb, Croatia)

Methodology: Quantum Chemistry; Non-Adiabatic MD.

Applications: Hydrogen Storage Materials.

Group website: www.irb.hr/eng/Research/Divisions-and-Centers/Division-of-Physical-Chemistry/Theoretical-Chemistry-Group

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: sites.google.com/site/arti1dua

Kateri DuBay (University of Virginia, Charlottesville, Virginia, U.S.A.)

Methodology: Statistical Mechanics.

Applications: Self-Assembly; Polymers.

Group website: chem.virginia.edu/faculty-research/faculty/kateri-h-dubay/

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: theochem.pctc.uni-kiel.de

Odile Eisenstein (Montpellier University, Montpellier, France)

Methodology: Quantum Chemistry.

Applications: Catalysis.

Group website: ctmm.icgm.fr/spip.php?rubrique76&lang=fr

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.chemistry.nuim.ie/staff_fadda.html

Shirin Faraji (University of Groningen, Groningen, The Netherlands)

Methodology: Multidimensional Non-Adiabatic Quantum Dynamics; QM/MM.

Applications: Linear and Non-linear Spectroscopy; Biomolecules; DNA Photorepair.

Group website: www.rug.nl/research/zernike/theoretical-chemistry/faraji-group

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 (University of Tromso, Tromso, Norway)

Methodology: Quantum Chemistry; Response Theory.

Applications: Magnetic Properties; Magnetically Induced Ring Currents; Aromaticity; Chirality.

Group website: www.ctcc.no/people/researchers/heikef

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

Sylwia Freza (University of Gdansk, Gdansk, Poland)

Methodology: Quantum Chemistry.

Applications: Molecular Anions; Redox Chemistry; Peptides.

Group website: www.researchgate.net/profile/Sylwia_Freza

Charlotte Froese-Fischer (Vanderbilt University, Nashville, Tennessee, U.S.A.)

Methodology: Quantum Mechanics.

Applications: Atomic Structure.

Group website: www.vuse.vanderbilt.edu/~cff/cff.html

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 (University of Minnesota, Minneapolis, Minnesota, U.S.A.)

Methodology: Multi-Reference Methods; Relativistic Effects; Multiscale Modeling; Molcas code.

Applications: Chemistry of Heavy Elements; Renewable Energy; Catalysis.

Group website: /www.chem.umn.edu/groups/gagliardi

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

Giulia Galli (University of Chicago, Chicago, Illinois, U.S.A.)

Methodology: DFT; MD; GW.

Applications: Materials for Energy Conversion.

Group website: galligroup.uchicago.edu

Maria Ganchenkova (National Research Nuclear University MEPHI, Moscow, Russia)

Methodology: Atomistic Simulations.

Applications: Materials.

Group website: www.researchgate.net/profile/Maria_Ganchenkova2

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/

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

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 (Clemson University, Clemson, South Carolina, U.S.A.)

Methodology: Atomistic Simulations; Molecular Modeling.

Applications: Catalysis; MOFs; Advanced Materials.

Group website: computationalcatalysis.sites.clemson.edu

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

Vanda Glezakou (Pacific Northwest National Laborator, Richland, Washington, U.S.A.)

Methodology: Quantum Chemistry.

Applications: Catalysis; CO2 Chemistry.

Group website: www.pnl.gov/science/staff/staff_info.asp?staff_num=5608

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: sitemaker.umich.edu/glotzergroup/home

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/

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 Gomez-Carrasco (Universidad de Salamanca, Salamanca, Spain)

Methodology: Quantum and Classical Dynamics.

Applications: Reactivity; Spectroscopy of Open-Shell Species.

Group website: diarium.usal.es/susanagomez

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

Paola Gori-Giorgi (Vrije University, Amsterdam, The Netherlands)

Methodology: DFT; SCE-DFT; LRC-DFT.

Group website: paolagorigiorgi.org

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

Sachi Gosavi (National Centre for Biological Sciences, Bangalore, India)

Methodology: Molecular Dynamics.

Applications: Protein Folding.

Group website: www.ncbs.res.in/faculty/shachi

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.binghamton.edu/chemistry/people/goyal/goyal.html

Stefanie Graefe (University of Jena, Jena, Germany)

Methodology: Quantum Mechanics; Quantum Chemistry.

Applications: Weak Field-Matter Interactions; Strong Field-Matter Interactions; Quantum Control.

Group website: www.ipc.uni-jena.de/members.php?lang=en&id=176

Renate Griffith (UNSW, Sydney, Australia)

Methodology: Molecular Mechanics; Homology Modeling; Docking; Visualization; Pharmacophores.

Applications: Computer-Aided Drug Design; Anti-HIV Drugs.

Group website: medicalsciences.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

Marina Guenza (University of Oregon, Eugene, Oregon, U.S.A.)

Methodology: Statistical Mechanics.

Applications: Structure and Dynamics of Complex Fluids.

Group website: www.uoregon.edu/~chem/guenza.html

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

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/

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: turbo.che.ncsu.edu

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

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: www.fz-juelich.de/SharedDocs/Personen/PGI/PGI-1/EN/Helbig_N.html

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: www.mkem.uu.se/Personal/hermansson-kersti

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 (Merk Research Laboratories, Philadelphia, Pennsylvania, 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

Kathrin H. Hopmann (University of Tromso, Tromso, Norway)

Methodology: Quantum Chemistry.

Applications: Catalysis; Spectroscopy; Chirality; Magnetic Properties.

Group website: www.ctcc.no/people/researchers/hopmann

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

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: www2.chemistry.msu.edu/mura/huntk

Patricia Hunt (Imperial College London, London, U.K.)

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/

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/people/ichiye.html

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

Joanna Jankowska (Institute of Physics, Polish Academy of Sciences, Warsaw, Poland)

Methodology: Molecular Dynamics; Quantum Chemistry.

Applications: Materials; Interfaces; Photovoltaics.

Group website: www.researchgate.net/profile/Joanna_Jankowska

Elena Jakubikova (North Carolina State University, Raleigh, North Carolina, U.S.A.)

Methodology: DFT; TDDFT.

Applications: Photovoltaics; Photosythesis; Molecular-Semiconductor Interfaces.

Group website: www4.ncsu.edu/~ejakubi/Elena.html

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: dcm.ujf-grenoble.fr/site/site.php?style=spip&id_rubrique=17&id_article=251&scrolling=no&dossier=

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

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: web1.johnshopkins.edu/johnsonlab/group.html

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

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/

Lynn Kamerlin (Uppsala University, Uppsala, Sweden)

Methodology: Atomistic Simulations; QM/MM.

Applications: Enzymology; Phosphoryl and Sulfuryl Transfer Reactions.

Group website: xray.bmc.uu.se/kamerlin/

Petra Kapralova-Zdanska (Heyrovsky Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Prague, Czech Republic)

Methodology: Quantum Mechanics.

Applications: Resonances.

Group website: www.jh-inst.cas.cz/~kapralova/

Miriam Karni (Technion, Haifa, Israel)

Methodology: Quantum Chemistry.

Applications: Chemical Bonding; Spectroscopy.

Group website: www.technion.ac.il/~chrmiri

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/

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

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 (Oak Ridge National Laboratory, Oak Ridge, Tennessee, U.S.A)

Methodology: High Performance Algorithms.

Applications: Condensed Matter; Materials Science.

Group website: www.linkedin.com/in/jnkim

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.thch.uni-bonn.de/tc/index.php?section=homepage&subsection=kirchner&lang=english

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/people/faculty/klotsa_daphne.php

Rika Kobayashi (Australian National University, Supercomputing Facility, Australia)

Methodology: Quantum Chemistry; High-Performance Computing.

Applications: Catalysis; Biomolecules; Photochemistry.

Group website: anusf.anu.edu.au/~rxk900

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: DFT for Dispersion and Open-Shell Systems.

Applications: Computer-Assisted Drug Design; Mechanistic Organic Chemistry.

Group website: smu.edu/chemistry/kraka.asp

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: physics.unipune.ernet.in/~anjali/

Takako Kudo (Gunma University, Kiryu, Japan)

Methodology: Quantum Chemistry.

Applications: Chemical Reactivity.

Group website: www.tech.gunma-u.ac.jp/HP1/Courses/Research/2007/08/Research08_Kudoh.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: www.kuliklab.org

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

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: www.fysik.su.se/~aasa

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.

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

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: www.ucl.ac.uk/chemistry/staff/academic_pages/nora_deleeuw

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: http://msme.u-pem.fr/equipe-chimie-theorique/personnel/permanents/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

Yan Li (Brookhaven National Laboratory, Upton, 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: http://www.bnl.gov/CSC/bio/Li-Yan.php

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

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: www.atom.physto.se/~lindroth/

Anna Linusson (Umea University, Umea, Sweden)

Methodology: Molecular Modeling.

Applications: Protein-Molecule Interactions; Non-Covalent Interactions; Molecular Recognition.

Group website: www.chemistry.umu.se/english/research/group-leaders/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

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

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.grupo-rllusar.uji.es/componentes2_eng.php

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: eece.wustl.edu/people/pages/faculty-bio.aspx?faculty=12

Nuria Lopez (Institute of Chemical Research of Catalonia, Spain)

Methodology: Quantum Chemistry.

Applications: Heterogeneous Catalysis.

Group website: www.iciq.es/portal/350

Olga Lopez-Acevedo (Aalto University, Aalto, Finland)

Methodology: DFT; GPAW Code.

Applications: Hybrid Soft-Nano Systems; Nanocomposites; Protected Metal Clusters.

Group website: tfy.tkk.fi/~lopezo1

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

Rosa Caballol Lorenzo (Taragona, Spain)

Methodology: Quantum Chemistry; Multi-Reference; CASSCF; CASPT2; DDCI.

Applications: Spectroscopy.

Group website: www.quimica.urv.es/w3qf

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: www.westernu.edu/stp/bios.php?bio=luoy

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

Alenka Luzar (Virginia Commonwealth University, Richmond, Virginia, U.S.A.)

Methodology: Atomistic Simulations; Statistical Mechanics.

Applications: Polyatomic Liquids; Phase Transitions; Interfacial Chemistry; Chemical Kinetics and Reactivity; Confined and Metastable Liquids; Supercritical Fluids; Intermolecular Forces; Conformational Dynamics and Folding Kinetics; Biomacromolecular Solvation; Hydration in Drug Design; Self-Assembly; Wetting/Dewetting; Adhesion; Surface Properties; Soft Materials.

Group website: chemistry.vcu.edu/bios/alenka-luzar

Ruth Lynden-Bell (University of Cambridge, Cambridge, U.K.)

Methodology: Atomistic Simulations.

Applications: Properties of Liquids; Ionic Liquids.

Group website: www-jmg.ch.cam.ac.uk/oldchem/staff/rmlb.html

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/itcc/majing/index_en.html

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: www.scs.uiuc.edu/chem/faculty/Nancy_Makri.html

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.ca/aca/cce-cgc/per/malardier-jugroot-c-eng.php

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: inac.cea.fr/Pisp/pascale.maldivi/

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: personal.stevens.edu/~smalinov

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 Colombia, 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.uni-duesseldorf.de/users/cm

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/

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 Lodriguito 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.umassd.edu/cas/chemistry/facultyampstaff/maricrismayes/

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

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: research.cbc.osu.edu/mccoy.154

Ashley McDonald (Cal Poly, San Luis Obispo, California, U.S.A.)

Methodology: Quantum Chemistry.

Applications: Non-Covalent Interactions.

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.chem.mun.ca/zfac/em.php

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: DFT; Metadynamics.

Applications: Reaction Mechanisms; Biochemistry; Catalysis.

Group website: www.ens-lyon.fr/CHIMIE/recherche/Teams/Chimie_Theorique/Research%20Themes/c.-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.ujf-grenoble.fr/site/site.php?type=spip&id_rubrique=17&id_article=&langue=fr&dossier=&scrolling=no

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/facultystaff/milletti.php

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

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: www.chem.utah.edu/directory/faculty/molinero.html

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

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 Colombia, Canada)

Methodology: Quantum Chemistry.

Applications: Organic Chemistry.

Group website: kamino.tru.ca/experts/home/main/bio.html?id=nmora

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/morrison.html

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/cinam/spip.php?page=perso&name=mottet

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

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/

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.docenti.unina.it/riferimenti/visualizzaRiferimenti.do?idDocente=414e412042454c454e4d554e4f5a204741524349414d4e5a4e4c4e38314c36375a31333144&nomeDocente=ANA%20BELEN&cognomeDocente=MUNOZ%20GARCIA

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/group/mmusial/

Maria Nagan (Adelphi University, Garden City, New York, U.S.A.)

Methodology: Quantum Chemistry; Molecular Dynamics.

Applications: RNA Structure and Thermodynamics; Recognition of RNA by Proteins.

Group website: www.adelphi.edu/faculty/profiles/profile.php?PID=0609

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

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

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: http://www.imperial.ac.uk/AP/faces/pages/read/Home.jsp?person=jenny.nelson&_adf.ctrl-state=qbk4cvrw5_3&_afrRedirect=1045041229710202

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/

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

Jilianna Olah (Budapest University of Technology and Economics, Budapest, Hungary)

Methodology: Docking; Atomistic Simulations; Quantum Chemistry; QM/MM.

Applications: 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/wp/

Ann Orel (University of California, Davis, California, U.S.A.)

Methodology: Quantum Mechanics.

Applications: Atomic and Molecular Physics.

Group website: das.ucdavis.edu/pages/people/faculty_pages/orel.html>

Irina Paci (University of Victoria, Victoria, Canada)

Methodology: Multi-Scale Modeling; Dynamics.

Applications: Self-Assembly on Surfaces; Chirality; Molecular Materials.

Group website: web.uvic.ca/~simmater

Anna Painelli (University of Parma, Parma, Italy)

Methodology: Hubbard Hamiltonians; Theoretical Spectroscopy.

Applications: Vibronic Interactions; Molecular Crystals; Conjugated Polymers.

Group website: www.chim.unipr.it/mmaa

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-panchmatia

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: oncampus.richmond.edu/~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

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: monash.edu/science/about/schools/chemistry/staff/izgorodina/index.html

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.engr.uky.edu/research/researchers/christina-m-payne/

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.

Group website: pom.chem.uw.edu.pl/people/group-leaders/magdalena-pecul-kudelska

Rossitza Pentcheva (LMU, Muenich, Germany)

Methodology: DFT.

Applications: Oxide Materials; Interfaces.

Group website: www.kristallographie.geowissenschaften.uni-muenchen.de/personen/professoren/pentcheva/index.html

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: phys.p.lodz.pl/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/academics/college_of_arts_sciences/academic_departments/chemistry_biochemistry/our_faculty/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.thch.uni-bonn.de/tc/index.php?section=homepage&subsection=peyerimhoff&lang=english

Silvia Picozzi (CNR-Spin, L'Aquila, Italy)

Methodology: Atomistic Simulations.

Applications: Materials; Magnets; Semiconductors; Ferroelectric Materials.

Group website: spin.cnr.aquila.infn.it/?q=node/13

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

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

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

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.cposs.org.uk

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

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

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.cpt.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/rg/reuter

Alessandra Ricca (NASA Ames Research Center, Ames, California, U.S.A.)

Methodology: Quantum Chemistry.

Applications: Astrobiology; Spectroscopy.

Group website: www.teamseti.org/page.aspx?pid=450

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/9955/employee_page?c=4678&employee_id=38397

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

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: www.chem.utk.edu/Faculty/sroy10

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

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: pom.chem.uw.edu.pl/?option=com_content&task=section&id=10&Itemid=111

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: www.physics.ncsu.edu/people/faculty_sagui.php

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

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: www.ipfdd.de/en/people/personal-homepages/pd-dr-marina-saphiannikova-grenzer/?no_cache=1&sword_list[0]=marina

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/

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

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: www.princeton.edu/~aselloni/

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/people/faculty/dbs/n-sengupta

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/

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: www.rudn.ru/en/?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 (Westminster College, Salt Lake City, Utah, U.S.A.)

Methodology: Quantum Chemistry; Monte-Carlo; Molecular Dynamics; Stochastic Dynamics Simulations.

Applications: Dynamic Behavior and Thermodynamic Properties of Complex Systems.

Group website: people.westminstercollege.edu/faculty/tshepherd

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

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/Publications/ResearchersPages/pages/avitalsh.aspx

Susan Sinnott (University of Florida, Gainesville, Florida, U.S.A.)

Methodology: Molecular Dynamics; Charge Optimized Many-Body Potentials.

Applications: Materials; Surface Chemistry.

Group website: sinnott.mse.ufl.edu

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/slipchenko

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: staff.mbi-berlin.de/mbijtheory/dr-olga-smirnova

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 (Pacific Northwest National Laboratory, Richland, Washington, U.S.A.)

Methodology: Atomistic Modeling; Force Fields; Quantum Chemistry.

Applications: Condensed Phase; Biomolecules.

Group website: /www.pnnl.gov/computing/staff/staff_info.asp?staff_num=7479

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

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

Gemma Solomon (University of Copenhagen, Copenhagen, Denmark)

Methodology: Quantum Chemistry; Atomistic Simulations.

Applications: Electrical and Thermal Transport through Molecules; Molecular Electronics.

Group website: nano.ku.dk/english/research/nanochemistry/solomon_group

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: www.theory.mat.ethz.ch/people/head/nspaldin

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

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.

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/annastradomska-szymcza

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.komet331.physik.uni-mainz.de/sulpizi.php

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

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/scientists/r-s-swathi/personal-information.html

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: www.oakland.edu/Default.aspx?id=25433&sid=284&CWFriendlyUrl=true

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.

Group website: www.uni-sofia.bg/index.php/eng/the_university/faculties/faculty_of_chemistry_and_pharmacy/structures/departments/physical_chemistry/lecturers/prof_alya_tadjer

Keiko Takano (Ochanomizu University, Tokyo, Japan)

Methodology: Quantum Chemistry.

Applications: Reaction Mechanisms; Molecular Interactions; Glycoscience.

Group website: researchers.ao.ocha.ac.jp/5629892159_en.html

Dahbia Talbi (University of Montpellier II, France)

Methodology: Quantum Chemistry.

Applications: Astrochemistry; Spectroscopy.

Group website: www.lpta.univ-montp2.fr/spip.php?page=pageperso&id_user=41

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

Cristina Toninelli (Pierre and Marie Curie University, 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.lpma-paris.fr/pageperso/toninelli

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-research-interests.php

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

Jeanine Tortajada (Evry University, CNRS, Evry, France)

Methodology: Quantum Chemistry; Atomistic Simulations.

Applications: Molecular Properties and Reactivity.

Group website: www.lambe.univ-evry.fr/spip.php?rubrique73&lang=en

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: www.berks.psu.edu/FacultyStaff/lTribe.htm

Mukta Tripathy (Indian Institute of Technology Bombay, Bombay, India)

Applications: Colloids.

Group website: www.che.iitb.ac.in/online/faculty/mukta-tripathy

Cristina Trujillo (Trinity College Dublin, University of Dublin, Dublin, Ireland)

Methodology: Atomistic Simulations.

Applications: Catalysis.

Group website: www.trujillodelvalle.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

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: http://meeng.technion.ac.il/Shelly_Tzlil.htm

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/vaidehi-nagarajan-laboratory

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

Mychel Varner (Iona College, New Rochelle, New York, U.S.A.)

Methodology: Quantum Chemistry; Molecular Dynamics.

Applications: Atmospheric Chemistry; Aerosoles; Ozone Formation.

Group website: www.iona.edu/academics/school-of-arts-science/departments/chemistry/faculty-staff/mychel-varner.aspx

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.

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 (Max Planck Institute of Colloids and Interfaces, Potsdam, 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: www.mpikg.mpg.de/en/soft-matter-simulations

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

Rebecca Wade (University of Heidelberg, Heidelberg, Germany)

Methodology: Physical Simulations; Bioinformatics; Molecular Dynamics.

Applications: Protein Interactions, Binding, and Recognition.

Group website: www.h-its.org/english/homes/wade

Habibah A. Wahab (University Sains Malaysia, Pulau Pinang, Malaysia)

Methodology: Docking; Bioinformatics.

Applications: Medicinal Chemistry.

Group website: www.researchgate.net/profile/Habibah_Wahab

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/contact/staff-profile?pid=3173

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/lss/staff/view.php?who=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: http://www.chem.memphis.edu/people/faculty/Wang/wangweb/default.html

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 (Colombia 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

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

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: www.oakland.edu/chemistry/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/

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 (Pacific Northwest National Laboratory, Richland, Washington, U.S.A.)

Methodology: Relativistic Quantum Chemistry; Ab Initio Methods.

Applications: Metal Solid-State NMR and EPR Parameters; Electronic Structure and Spectroscopy of Heavy-Element and Transition-Metal Complexes; Chemistry at Mineral-Water Interfaces; Nanomaterials.

Group website:

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

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/yingling

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/research/areas/medicinal-chemistry/researchers/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: glass.phys.uniroma1.it/Emanuela

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: http://www.sandia.gov/kinetics/

Zeila Zanolli (RWTH Aachen University, Aachen, Germany)

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/directory/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: www.chemistry.buffalo.edu/people/faculty/zurek/

This project is funded by the National Science Foundation. Content by Anna I. Krylov (krylov.AT.usc.DOT.edu). Webmaster: Anastasia Gunina (gunina-AT-usc-DOT-edu). Copyright: 2013. All rights reserved.