Computational
- 21
- Pyykkö, Pekka
- Ab initio quantum chemistry with a particular focus on relativistic calculations; nuclear quadrupole moments.
- 22
- Stone, Anthony
- Adsorption on ionic crystal surfaces, the Orient program for calculating structures and properties of weakly-bound systems, and the development of simple but accurate methods for describing intermolecular forces.
- 23
- Zapalowski, Michal
- Computer research of ionic solutions, radicals and biologically important molecules by classical and quantum mechanical modeling.
- 24
- 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).
- 25
- 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)
- 26
- Cambridge Centre for Computational Chemistry
- Condensed matter science, surface science and statistical mechanics of complex and disordered systems.
- 27
- 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)
- 28
- Houk, Kendall N
- Quantum mechanical methods to study organic reactions, organic catalysts, host-guest systems and reactive intermediates (University of California, Los Angeles).
- 29
- Jorgensen, William L.
- Studies of organic reactions in solution and in enzymes using Monte Carlo and semiempirical QM/MM simulations. (Yale University)
- 30
- 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)
- 31
- Lester, Jr., William A.
- Quantum Monte Carlo studies of the electronic structure of atoms and small molecules (University of California at Berkeley).
- 32
- 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).
- 33
- Mike Towler
- Research in computational electronic structure theory, particularly the quantum Monte Carlo method (University of Cambridge, UK).
- 34
- 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.
- 36
- Sherrill, C. David
- Ab initio and density functional quantum chemistry (Georgia Institute of Technology).
- 37
- van Gunsteren, Wilfred F.
- Molecular dynamics simulations of biomolecular systems. (ETH Hönggerberg)
- 38
- Cambridge Cluster Database
- Low-energy configurations for atomic and molecular clusters bound by various potential energy functions. Images and Cartesian coordinates are supplied.