See also:

• Science: Chemistry: Chemists  (16)
• Science: Chemistry: Computational: Research Groups  (46)

• 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.
• Ercolessi, Furio - Includes a primer on molecular dynamics simulations, course material (in Italian), information on the MDBNCH benchmark for molecular dynamics codes, and links to related materials.
• Kosenkov, Dmytro - Conducts research on DNA-related quantum chemical calculations. Includes descriptions of his research, a list of publications, recent news, and notes from his teaching assignments.
• Liu, Peng - Studies transition metal catalyzed reactions and other topics. Includes his CV, photographs and a blog.
• Nonella, Marco - Density functional and ab initio studies of biologically relevant chromophores.
• Patchkovskii, Serguei - Theoretical and physical chemistry, semiempirical molecular orbital methods.
• 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.
• Znamenskiy, Vasily S - Postdoctoral researcher specializing in simulations and quantum mechanical calculations on ionic liquids. Includes CV, publication list, and figures from his research.