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