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Web Sites in Category People
Agmon, Noam - Molecular reaction dynamics in condensed phases; simulations of biomolecules.
Baer, Roi - Electronic structure of large systems; quantum molecular dynamics simulations.
Carter, Emily A. - Ab initio quantum chemistry and ab initio molecular dynamics, with an emphasis on condensed phases.
Cramer, Christopher J. - Ab initio and density functional quantum chemistry with a particular focus on biomolecules, solvation phenomena, and atomic partial charges.
Elber, Ron - Theoretical studies of biomolecular structure and dynamics.
Gao, Jiali - Structure and dynamics of organic molecules and biomolecules in solution; hybrid quantum mechanics + molecular mechanics methods.
Handy, Nicholas - Ab initio and density functional quantum chemistry with an emphasis on development of new density functionals.
Kosloff, Ronnie - Quantum molecular dynamics with a particular focus on coherent control and photochemistry in condensed phases.
Lester, Jr., William A. - Quantum Monte Carlo studies of the electronic structure of atoms and small molecules.
McCoy, Anne B. - Theoretical studies of weakly bound clusters and of reaction dynamics in clusters and in solution.
Merz, Jr., Kenneth M. - Theoretical studies of biomolecules. The Merz group is a member of the AMBER development team.
Naidoo, Kevin J. - Studies of macromolecular structure in condensed phases and in solution.
Nonella, Marco - Density functional and ab initio studies of biologically relevant chromophores.
Pyykkö, Pekka - Ab initio quantum chemistry with a particular focus on relativistic calculations; nuclear quadrupole moments.
Rohs, Remo - Monte Carlo simulations of proteins and nucleic acids; ligand binding to nucleic acids.
Schwerdtfeger, Peter - Ab initio quantum chemistry with a particular focus on relativistic calculations.
Sherrill, C. David - Ab initio and density functional quantum chemistry.
Siepmann, J. Ilja - Monte Carlo simulations of condensed phases and molecular assemblies; studies of phase equilbria.
Truhlar, Donald G. - Potential energy surfaces for chemical reaction dynamics; transition state theory with an emphasis on isotope effects and tunneling corrections.
York, Darrin M. - Studies of nucleic acid chemistry using linear scaling quantum chemistry and hybrid quantum mechanics + molecular mechanics approaches.
Znamenskiy, Vasiliy S. - Molecular dynamics simulations of condensed phases, with an emphasis on ionic liquids.
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