Agmon, Noam: Molecular reaction dynamics in condensed phases; simulations of biomolecules (Hebrew University, Jerusalem).
Allinger, Norman: Molecular mechanics, particularly the MM2, MM3, and MM4 force fields. (University of Georgia)
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).
Baik, Mookie: Areas of research include reaction mechanisms and the electronic structure of molecules (Indiana 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. (Scripps Research Institute).
CCC - The Center for Computational Chemistry: Led by Prof. Henry F. Schaefer III. Develops theoretical and computational methods for describing and understanding the movement and function of electrons in molecules and applies them problems of broad chemical interest (University of Georgia, Athens).
Center for Superfunctional Materials: Design of novel functional molecular and nano systems based on principles of quantum chemistry (Pohang University of Science and Technology, Korea).
Clark, Tim: Development and application of molecular orbital methods, particularly semiempirical methods and the VAMP program. (Erlangen University)
Computational Chemistry Group, U.S. National Institute of Standards and Technology (NIST): Ab initio quantum chemistry and computational thermochemistry.
Cramer, Christopher J.: Ab initio and density functional quantum chemistry with a particular focus on biomolecules, solvation phenomena, and atomic partial charges.
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).
Essex, Jonathan: Molecular mechanics simulations of biologically relevant systems using Monte Carlo and molecular dynamics techniques (Southampton University).
First Principles Research: Ab initio quantum chemistry and computational studies of superconductors.
Gao, Jiali: Structure and dynamics of organic molecules and biomolecules in solution; hybrid quantum mechanics/molecular mechanics methods. (University of Minnesota)
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-Nürnberg)
Gilson, M. K.: Our work focuses on the application of theory, computer models, and informatics to noncovalent binding and molecular recognition. (University of Maryland)
Handy, Nicholas: Ab initio and density functional quantum chemistry with an emphasis on development of new density functionals (Cambridge University).
Houk, Kendall N: Quantum mechanical methods to study organic reactions, organic catalysts, host-guest systems and reactive intermediates (University of California, Los Angeles).
Jemmis, E. D: Applied theoretical chemistry, structure and reactivity of organic and organometallic molecules and clusters using electronic structure methods (University of Hyderabad, India).
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. The Merz group is a member of the AMBER development team (University of Florida).
Molecular Modeling Heidelberg: Offers a number of free online services; focus is on carbohydrates.
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.
Richards, Graham: Research areas include enzyme inhibition, membrane simulation and molecular similarity (Oxford University).
Rubio Group: Density functional theory: DFT and TDDFT, nanotubes, clusters, biological molecules (photoreceptors), electronic structure calculation, molecular dynamics, phonons and Raman spectra as well as transport in molecular devices.
Schlegel Group: Computational chemistry.
Schwerdtfeger, Peter: Ab initio quantum chemistry with a particular focus on relativistic calculations (University of Auckland).
Sherrill, C. David: Ab initio and density functional quantum chemistry (Georgia Institute of Technology).
Siepmann, J. Ilja: Monte Carlo simulations of condensed phases and molecular assemblies; studies of phase equilbria (University of Minnesota).
Statistical Mechanical Molecular Simulation Group - Arrhenius Laboratory: Biophysics multiscale computer simulation group, active in method development and applications from detailed first-principles simulations, to mesoscopic and coarse-grained modeling (Stockholm, Sweden).
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 Aarhus, Denmark: Electronic structure theory. Development and application of methods for describing the dynamics of molecules in gas and condensed phases.
Theoretical Chemistry Group, University of Oslo: Ab initio quantum chemistry, molecular response properties, and explicitly correlated electronic wavefunctions.
Thiel, Walter: Ab initio, density functional and semiempirical methods; QM/MM simulations. (Max Planck Institute for Bioinorganic Chemistry)
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.
van Gunsteren, Wilfred F.: Molecular dynamics simulations of biomolecular systems. (ETH Hönggerberg)
Wetmore Group: Computational chemistry.
York, Darrin M.: Studies of nucleic acid chemistry using linear scaling quantum chemistry and hybrid quantum mechanics + molecular mechanics approaches.
