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).
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).
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).
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)
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)
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)
Jemmis, E. D
- http://202.41.85.161/~jemmis/
- Applied theoretical chemistry, structure and reactivity of organic and organometallic molecules and clusters using electronic structure methods (University of Hyderabad, India).
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)
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).
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.
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.
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)
