| 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. |
Classical
