Electronic Structure

Gupta, Vineet Gupta, Vineet- Research interests in computational chemistry and molecular modeling and their application to biological macromolecules. Includes research profile and publications. Kosenkov, Dmytro Kosenkov, Dmytro- Developing ab initio based quantum chemical and multiscale methods for simulations of chemical and biological processes. Includes descriptions of research, a lis… Ercolessi, Furio 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… Chihaia, Viorel Chihaia, Viorel- Atomic scale simulation through Hartree-Fock and density functional theories. Curriculum vitae, projects, publications, and software. Constans, Pere Constans, Pere- Molecular similarity theory, quantum chemistry, and numerical algorithms. Case, Fiona Case, Fiona- Molecular modeling of surfactants and polymers with an industrial focus. Zapalowski, Michal Zapalowski, Michal- Computer research of ionic solutions, radicals and biologically important molecules by classical and quantum mechanical modeling. Patchkovskii, Serguei Patchkovskii, Serguei- Theoretical and physical chemistry, semiempirical molecular orbital methods. Stone, Anthony 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 accur… Znamenskiy, Vasiliy S. Znamenskiy, Vasiliy S.- Molecular dynamics simulations of condensed phases, with an emphasis on ionic liquids. Pyykkö, Pekka Pyykkö, Pekka- Ab initio quantum chemistry with a particular focus on relativistic calculations; nuclear quadrupole moments. Bayat, Hanif Bayat, Hanif- PhD candidate in the area of theoretical chemical physics at University of Toronto. Includes previous and current academical projects and works.