Science

Ab initio quantum chemistry, molecular response properties, and explicitly correlated electronic wavefunctions.

Condensed matter science, surface science and statistical mechanics of complex and disordered systems.

Computational chemistry.

Potential energy surfaces for chemical reaction dynamics; transition state theory with an emphasis on isotope effects and tunneling corrections.

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

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)

Computer modeling of the structure and dynamics of proteins and nucleic acids. Includes descriptions of his group's research and software that his group has co-developed. (Rutgers University).

Molecular dynamics simulations of biomolecular systems. (ETH Hönggerberg)

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)

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

Ab initio and density functional quantum chemistry (Georgia Institute of Technology).

Quantum mechanical methods to study organic reactions, organic catalysts, host-guest systems and reactive intermediates (University of California, Los Angeles).

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).

Theoretical studies of biomolecules including the development of the AMBER force field and methods for studying protein-ligand binding. Includes description of research and members of the group. (Michigan State University).

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

Development and application of molecular orbital methods, particularly semi-empirical methods and the VAMP program. (Erlangen University)

Specializes in time dependent density functional theory and electronic structure theory developing the Turbomole quantum chemistry code.