People
Agrafiotis, Dimitris K.
Personal web site including references on computer-assisted combinatorial chemistry, diversity analysis and structure-based drug design.
Aspuru-Guzik, Alan
Theoretical physical chemistry. In particular, interested in the electronic structure of atoms and molecules and in statistical mechanics.
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.
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 softwar…
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 d…
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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