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| | Chemists - Chemistry, Science 16
Research Groups - Computational, Chemistry, Science 46
 Agrafiotis, Dimitris K.Agrafiotis, Dimitris K.
 Personal web site including references on computer-assisted combinatorial chemistry, diversity analysis and structure-based drug design.
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Bayat, HanifBayat, Hanif
 PhD candidate in the area of theoretical chemical physics at University of Toronto. Includes previous and current academical projects and works.
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Case, FionaCase, Fiona
 Molecular modeling of surfactants and polymers with an industrial focus.
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Chihaia, ViorelChihaia, Viorel
 Atomic scale simulation through Hartree-Fock and density functional theories. Curriculum vitae, projects, publications, and software.
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Constans, PereConstans, Pere
 Molecular similarity theory, quantum chemistry, and numerical algorithms.
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Ercolessi, FurioErcolessi, 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.
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Kosenkov, DmytroKosenkov, 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.
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Liu, PengLiu, Peng
 Studies transition metal catalyzed reactions and other topics. Includes his CV, photographs and a blog.
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Nonella, MarcoNonella, Marco
 Density functional and ab initio studies of biologically relevant chromophores.
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Patchkovskii, SergueiPatchkovskii, Serguei
 Theoretical and physical chemistry, semiempirical molecular orbital methods.
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Pyykkö, PekkaPyykkö, Pekka
 Ab initio quantum chemistry with a particular focus on relativistic calculations; nuclear quadrupole moments.
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Ryzhkov, AndrewRyzhkov, Andrew
 Theoretical modeling of chemical systems and quantum chemical investigation of reaction mechanisms. Simulation of complex non-linear chemical reactions. Curriculum vitae an software.
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Stone, AnthonyStone, 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.
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Zapalowski, MichalZapalowski, Michal
 Computer research of ionic solutions, radicals and biologically important molecules by classical and quantum mechanical modeling.
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Znamenskiy, Vasiliy S.Znamenskiy, Vasiliy S.
 Molecular dynamics simulations of condensed phases, with an emphasis on ionic liquids.
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Znamenskiy, Vasily SZnamenskiy, Vasily S
 Postdoctoral researcher specializing in simulations and quantum mechanical calculations on ionic liquids. Includes CV, publication list, and figures from his research.
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