  |
Computational Chemistry Group, U.S. National Institute of Standards and Technology (NIST) - http://www.nist.gov/compchem/
Ab initio quantum chemistry and computational thermochemistry. |
| |
NIH Center for Molecular Modeling - http://cmm.cit.nih.gov/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. |
| |
Aspuru-Guzik, Alan - http://aspuru.chem.harvard.edu/
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). |
| |
Cambridge Centre for Computational Chemistry - http://www-theor.ch.cam.ac.uk/
Condensed matter science, surface science and statistical mechanics of complex and disordered systems. |
| |
Thiel, Walter - http://www.mpi-muelheim.mpg.de/kofo/institut/arbeitsbereiche/thiel/english/thiel_e.html
Ab initio, density functional and semiempirical methods; QM/MM simulations. (Max Planck Institute for Bioinorganic Chemistry) |
| |
Gasteiger Group - http://www2.chemie.uni-erlangen.de/index.html
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) |
| |
Rubio Group - http://dipc.ehu.es/arubio/index.php
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. |
| |
Mike Towler - http://www.tcm.phy.cam.ac.uk/~mdt26/
Research in computational electronic structure theory, particularly the quantum Monte Carlo method (University of Cambridge, UK). |
| |
Merz, Jr., Kenneth M. - http://www.qtp.ufl.edu/~kmmprogs/
Theoretical studies of biomolecules. The Merz group is a member of the AMBER development team (University of Florida). |
| |
van Gunsteren, Wilfred F. - http://www.igc.ethz.ch/
Molecular dynamics simulations of biomolecular systems. (ETH Hönggerberg) |
| |
Jorgensen, William L. - http://zarbi.chem.yale.edu/
Studies of organic reactions in solution and in enzymes using Monte Carlo and semiempirical QM/MM simulations. (Yale University) |
| |
Truhlar, Donald G. - http://comp.chem.umn.edu/truhlar/
Potential energy surfaces for chemical reaction dynamics; transition state theory with an emphasis on isotope effects and tunneling corrections. |
| |
Gilson, M. K. - http://gilsonlab.umbi.umd.edu
Our work focuses on the application of theory, computer models, and informatics to noncovalent binding and molecular recognition. (University of Maryland) |
| |
Theoretical Chemistry Division, Royal Institute of Technology (KTH), Sweden - http://www.theochem.kth.se/
Ab initio quantum chemistry, molecular response properties, and nonlinear optical properties. |
| |
Sherrill, C. David - http://vergil.chemistry.gatech.edu/
Ab initio and density functional quantum chemistry (Georgia Institute of Technology). |
| |
Tidor, Bruce - http://mit.edu/tidor/
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) |
| |
Cramer, Christopher J. - http://pollux.chem.umn.edu/~cramer/
Ab initio and density functional quantum chemistry with a particular focus on biomolecules, solvation phenomena, and atomic partial charges. |
| |
Theoretical Chemistry Group, University of Pune - http://chem.unipune.ernet.in/~tcg/
Interested in using computational tools to understand chemical problems. research involves algorithm development for large molecule optimization, property calculation (Molecular Scalar Fields) and their applications like structure, bonding and reactivity. |
| |
CCC - The Center for Computational Chemistry - http://www.ccc.uga.edu/
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). |
| |
Handy, Nicholas - http://www.ch.cam.ac.uk/staff/nch.html
Ab initio and density functional quantum chemistry with an emphasis on development of new density functionals (Cambridge University). |
| |
Lester, Jr., William A. - http://www.cchem.berkeley.edu/walgrp/
Quantum Monte Carlo studies of the electronic structure of atoms and small molecules (University of California at Berkeley). |
| |
Center for Superfunctional Materials - http://csm.postech.ac.kr
Design of novel functional molecular and nano systems based on principles of quantum chemistry (Pohang University of Science and Technology, Korea). |
| |
Allinger, Norman - http://europa.chem.uga.edu/
Molecular mechanics, particularly the MM2, MM3, and MM4 force fields. (University of Georgia) |
| |
Ben-Shaul, Avinoam - http://www.fh.huji.ac.il/~abs/
Theoretical studies of biomolecules (The Hebrew University of Jerusalem). |
| |
Theoretical Chemistry Group, University of Oslo - http://www.chem.uio.no/06_teore/
Ab initio quantum chemistry, molecular response properties, and explicitly correlated electronic wavefunctions. |
| |
Kosloff, Ronnie - http://www.fh.huji.ac.il/members/Kosloff/
Quantum molecular dynamics with a particular focus on coherent control and photochemistry in condensed phases (Hebrew University, Jerusalem). |
| |
Agmon, Noam - http://www.fh.huji.ac.il/~agmon/
Molecular reaction dynamics in condensed phases; simulations of biomolecules (Hebrew University, Jerusalem). |
| |
Theoretical Chemistry Group, University of Aarhus, Denmark - http://www.chem.au.dk/~teo/teokem.html
Electronic structure theory. Development and application of methods for describing the dynamics of molecules in gas and condensed phases. |
| |
York, Darrin M. - http://theory.chem.umn.edu/~york/
Studies of nucleic acid chemistry using linear scaling quantum chemistry and hybrid quantum mechanics + molecular mechanics approaches. |
| |
Houk, Kendall N - http://www.chem.ucla.edu/dept/Faculty/houk/index.html
Quantum mechanical methods to study organic reactions, organic catalysts, host-guest systems and reactive intermediates (University of California, Los Angeles). |
| |
Buch, Victoria - http://www.fh.huji.ac.il/~viki/
Quantum mechanics of highly anharmonic, weakly bound systems; theoretical studies of adsorbates on ice surfaces (Hebrew University, Jerusalem). |
| |
Schlegel Group - http://chem.wayne.edu/schlegel/
Computational chemistry. |
| |
Jurs, Peters C. - http://research.chem.psu.edu/pcjgroup/
Computer-assisted methods for investigating relationships linking molecular structures of organic compounds with their physicochemical properties or biological activities. (Penn State University) |
| |
Gao, Jiali - http://vesta.chem.umn.edu/
Structure and dynamics of organic molecules and biomolecules in solution; hybrid quantum mechanics/molecular mechanics methods. (University of Minnesota) |
| |
First Principles Research - http://www.firstprinciples.com
Ab initio quantum chemistry and computational studies of superconductors. |
| |
Clark, Tim - http://www.chemie.uni-erlangen.de/clark/
Development and application of molecular orbital methods, particularly semi-empirical methods and the VAMP program. (Erlangen University) |
| |
Baik, Mookie - http://mypage.iu.edu/~mbaik/home.htm
Areas of research include reaction mechanisms and the electronic structure of molecules (Indiana University). |
| |
McCoy, Anne B. - https://web.chemistry.ohio-state.edu/department/personnel/faculty/mccoy
Theoretical studies of weakly bound clusters and of reaction dynamics in clusters and in solution. |
| |
Radhakrishnan, TP - http://202.41.85.161/~tpr/
Materials chemistry and computational chemistry. (University of Hyderabad, India). |
| |
Breneman, Curt M. - http://www.rpi.edu/dept/chem/chem_faculty/profiles/breneman.html
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) |
| |
Elber, Ron - http://www.fh.huji.ac.il/members/Elber/
Theoretical studies of biomolecular structure and dynamics (Hebrew University Jerusalem). |
 |
Essex, Jonathan - http://www.soton.ac.uk/~chemphys/jessex/index.shtml
Molecular mechanics simulations of biologically relevant systems using Monte Carlo and molecular dynamics techniques (Southampton University). |
| |
Siepmann, J. Ilja - http://www.chem.umn.edu/groups/siepmann/
Monte Carlo simulations of condensed phases and molecular assemblies; studies of phase equilbria (University of Minnesota). |
| |
Schwerdtfeger, Peter - http://www.che.auckland.ac.nz/staffsites/SchwerdtfegerP/schwerdtfeger/ndx_nnav.html
Ab initio quantum chemistry with a particular focus on relativistic calculations (University of Auckland). |
| |
McCammon, J. Andrew - http://mccammon.ucsd.edu/
Simulations of biochemical reactions in solution, in proteins, and at membrane interfaces through statistical and quantum mechanics (University of California at San Diego). |