People Computational Chemistry

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.

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• Zapalowski, Michal - Computer research of ionic solutions, radicals and biologically important molecules by classical and quantum mechanical modeling.
• Nonella, Marco - Density functional and ab initio studies of biologically relevant chromophores.
• Bayat, Hanif - PhD candidate in the area of theoretical chemical computational physics at chemistry University of Toronto. Includes previous and computational current academical projects and chemistry works.
• Case, Fiona - Molecular modeling of surfactants and polymers with an computational industrial focus.
• Znamenskiy, Vasiliy S. - Molecular dynamics simulations of condensed phases, with an computational emphasis on ionic liquids.
• Sugny, Dominique - Research interests include geometry and topology in classical and quantum mechanics, control by laser fields of molecular processes, and structure of molecular dynamics.
• Kosenkov, Dmytro - Conducts research on DNA-related quantum chemical calculations. computational Includes descriptions of his research, a list of computational publications, recent news, and notes from his teaching computational assignments.
• Liu, Peng - Studies transition metal catalyzed reactions and other topics. computational Includes his CV, photographs and a blog.
• Agrafiotis, Dimitris K. - Personal web site including references on computer-assisted combinatorial chemistry chemistry, diversity people analysis and structure-based drug design.
• Constans, Pere - Molecular similarity theory, quantum chemistry, and numerical algorithms.
• Chihaia, Viorel - Atomic scale simulation through Hartree-Fock and density functional computational theories. Curriculum vitae, projects, publications, and software.
• Stone, Anthony - Adsorption on ionic crystal surfaces, the Orient program people for calculating structures and properties of weakly-bound systems, people and the development of simple but accurate methods people for describing intermolecular forces.
• Patchkovskii, Serguei - Theoretical and physical chemistry, semiempirical molecular orbital methods.
• Ercolessi, Furio - Includes a primer on molecular dynamics simulations, course computational material (in people Italian), information on the MDBNCH benchmark computational for molecular dynamics codes, people and links to related computational materials.
• Znamenskiy, Vasily S - Postdoctoral researcher specializing in simulations and quantum mechanical calculations on ionic liquids. Includes CV, publication list, and figures from his research.
• Ryzhkov, Andrew - Theoretical modeling of chemical systems and quantum chemical computational investigation of chemistry reaction mechanisms. Simulation of complex non-linear computational chemical reactions. Curriculum vitae chemistry an software.
• Pyykkö, Pekka - Ab initio quantum chemistry with a particular focus on relativistic computational calculations; nuclear quadrupole moments.

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