Web pages of research groups in computational chemistry. Groups with one principal investigator are listed under the name of the principal investigator; larger groups are listed under the name of the institution or department.

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Agmon, Noam
Molecular reaction dynamics in condensed phases; simulations of biomolecules (Hebrew University, Jerusalem).
Aspuru-Guzik, Alan
Studies the connections between quantum computation and chemistry, theoretical studies of renewable energy materials, and method development for density functional theory and quantum Monte Carlo (Harvard University).
Ben-Shaul, Avinoam
Theoretical studies of biomolecules (The Hebrew University of Jerusalem).
Breneman, Curt M.
Automated design and discovery of novel pharmaceuticals using semi-supervised learning in large molecular databases. Ab initio methods, data mining, and QSAR. (Rensselaer Polytechnic Institute)
Buch, Victoria
Quantum mechanics of highly anharmonic, weakly bound systems; theoretical studies of adsorbates on ice surfaces (Hebrew University, Jerusalem).
Cambridge Centre for Computational Chemistry
Condensed matter science, surface science and statistical mechanics of complex and disordered systems.
Case, David A.
Computer modeling of the structure and dynamics of proteins and nucleic acids. Includes descriptions of his group's research and software that his group has co-developed. (Rutgers University).
Clark, Tim
Development and application of molecular orbital methods, particularly semi-empirical methods and the VAMP program. (Erlangen University)
Department of Theoretical Chemistry: Vrije Universiteit Amsterdam
Density functional quantum chemistry, molecular response properties, and computational studies of chemisorption and catalysis.
Drug Design Laboratory, Milan University
Molecular modeling resources, software and projects. Home of the programs Vega and BioDock.
Elber, Ron
Theoretical studies of biomolecular structure and dynamics (Hebrew University Jerusalem).
Gasteiger Group
Computer-representation of chemical structures and reactions. Simulation of chemical reactions and synthesis design. Calculation of fundamental physicochemical effects. Methods for the discovery and optimization of lead structures. Simulation and analysis of spectra. (University of Erlangen-N├╝rnberg)
Houk, Kendall N
Quantum mechanical methods to study organic reactions, organic catalysts, host-guest systems and reactive intermediates (University of California, Los Angeles).
Jorgensen, William L.
Studies of organic reactions in solution and in enzymes using Monte Carlo and semiempirical QM/MM simulations. (Yale University)
Jurs, Peters C.
Computer-assisted methods for investigating relationships linking molecular structures of organic compounds with their physicochemical properties or biological activities. (Penn State University)
Kosloff, Ronnie
Quantum molecular dynamics with a particular focus on coherent control and photochemistry in condensed phases (Hebrew University, Jerusalem).
Lester, Jr., William A.
Quantum Monte Carlo studies of the electronic structure of atoms and small molecules (University of California at Berkeley).
McCammon, J. Andrew
Simulations of biochemical reactions in solution, in proteins, and at membrane interfaces through statistical and quantum mechanics (University of California at San Diego).
Merz, Jr., Kenneth M.
Theoretical studies of biomolecules including the development of the AMBER force field and methods for studying protein-ligand binding. Includes description of research and members of the group. (Michigan State University).
Mike Towler
Research in computational electronic structure theory, particularly the quantum Monte Carlo method (University of Cambridge, UK).
NIH Center for Molecular Modeling
Supplier of molecular modeling resources and expertise to the NIH research community. Development and application of theoretical and computational methodologies, from ab initio calculations of small organic molecules to molecular mechanics simulations of macromolecular systems.
Schlegel Group
Computational chemistry.
Sherrill, C. David
Ab initio and density functional quantum chemistry (Georgia Institute of Technology).
Theoretical Chemistry Division, Royal Institute of Technology (KTH), Sweden
Ab initio quantum chemistry, molecular response properties, and nonlinear optical properties.
Theoretical Chemistry Group, University of Oslo
Ab initio quantum chemistry, molecular response properties, and explicitly correlated electronic wavefunctions.
Tidor, Bruce
Structure and properties of proteins, nucleic acids, and their complexes. Investigations probe the sources of stability and specificity that drive folding and binding events of macromolecules. (Massachusetts Institute of Technology)
Truhlar, Donald G.
Potential energy surfaces for chemical reaction dynamics; transition state theory with an emphasis on isotope effects and tunneling corrections.
University of California, Irvine: Filipp Furche Group
Specializes in time dependent density functional theory and electronic structure theory developing the Turbomole quantum chemistry code.
van Gunsteren, Wilfred F.
Molecular dynamics simulations of biomolecular systems. (ETH H├Ânggerberg)
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March 4, 2017 at 5:33:19 UTC
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