People Computational Chemistry

People Computational Chemistry

People

Top: Science: Chemistry: Computational: People

See Also:

- Molecular similarity theory, quantum chemistry, and numerical algorithms.
- Studies of macromolecular structure in condensed phases and in solution (University of Cape Town).
- Density functional and ab initio studies of biologically relevant chromophores.
- Atomic scale simulation through Hartree-Fock and density functional theories. Curriculum vitae, projects, publications, and software.
- 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.
- Molecular dynamics simulations of condensed phases, with an emphasis on ionic liquids.
- Theoretical physical chemistry. In particular, interested in the electronic structure of atoms and molecules and in statistical mechanics.
- Molecular modeling of surfactants and polymers with an industrial focus.
- Theoretical and physical chemistry, semiempirical molecular orbital methods.
- Personal web site including references on computer-assisted combinatorial chemistry, diversity analysis and structure-based drug design.
- Computer research of ionic solutions, radicals and biologically important molecules by classical and quantum mechanical modeling.
- Electronic structure of large systems; quantum molecular dynamics simulations.
- Ab initio quantum chemistry with a particular focus on relativistic calculations; nuclear quadrupole moments.
- Monte Carlo simulations of proteins and nucleic acids; ligand binding to nucleic acids.
- Theoretical studies of weakly bound clusters and of reaction dynamics in clusters and in solution.
- 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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