Science: Chemistry: Computational: Research Groups: Page 3

Ab initio and density functional quantum chemistry with an emphasis on development of new density functionals (Cambridge University).

Applied theoretical chemistry, structure and reactivity of organic and organometallic molecules and clusters using electronic structure methods (University of Hyderabad, India).

Studies of organic reactions in solution and in enzymes using Monte Carlo and semiempirical QM/MM simulations. (Yale University)

Computer-assisted methods for investigating relationships linking molecular structures of organic compounds with their physicochemical properties or biological activities. (Penn State University)

Quantum molecular dynamics with a particular focus on coherent control and photochemistry in condensed phases (Hebrew University, Jerusalem).

Quantum Monte Carlo studies of the electronic structure of atoms and small molecules (University of California at Berkeley).

Simulations of biochemical reactions in solution, in proteins, and at membrane interfaces through statistical and quantum mechanics (University of California at San Diego).

Offers a number of free online services; focus is on carbohydrates.

Application of plane-wave density functional theory to molecular systems (University of Edinburgh).

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.