Aspuru-Guzik, Alan
Theoretical physical chemistry. In particular, interested in the electronic structure of atoms and molecules and in statistical mechanics.
Nonella, Marco
Density functional and ab initio studies of biologically relevant chromophores.
Naidoo, Kevin J.
Studies of macromolecular structure in condensed phases and in solution (University of Cape Town).
Ryzhkov, Andrew
Theoretical modeling of chemical systems and quantum chemical investigation of reaction mechanisms. Simulation of complex non-linear chemical reactions. Curriculum vitae an software.
Znamenskiy, Vasiliy S.
Molecular dynamics simulations of condensed phases, with an emphasis on ionic liquids.
Chihaia, Viorel
Atomic scale simulation through Hartree-Fock and density functional theories. Curriculum vitae, projects, publications, and software.
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.
Case, Fiona
Molecular modeling of surfactants and polymers with an industrial focus.
Pyykkö, Pekka
Ab initio quantum chemistry with a particular focus on relativistic calculations; nuclear quadrupole moments.
Bayat, Hanif
PhD candidate in the area of theoretical chemical physics at University of Toronto. Includes previous and current academical projects and works.
McCoy, Anne B.
Theoretical studies of weakly bound clusters and of reaction dynamics in clusters and in solution.
Patchkovskii, Serguei
Theoretical and physical chemistry, semiempirical molecular orbital methods.
Agrafiotis, Dimitris K.
Personal web site including references on computer-assisted combinatorial chemistry, diversity analysis and structure-based drug design.
Baer, Roi
Electronic structure of large systems; quantum molecular dynamics simulations.
Constans, Pere
Molecular similarity theory, quantum chemistry, and numerical algorithms.
Rohs, Remo
Monte Carlo simulations of proteins and nucleic acids; ligand binding to nucleic acids.
Peng Liu
Theoretical Organic Chemistry. Theoretical study of transition metal catalyzed organic reactions.
Zapalowski, Michal
Computer research of ionic solutions, radicals and biologically important molecules by classical and quantum mechanical modeling.
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