Agrafiotis, Dimitris K.
Personal web site including references on computer-assisted combinatorial chemistry, diversity analysis and structure-based drug design.
Case, Fiona
Molecular modeling of surfactants and polymers with an industrial focus.
Constans, Pere
Molecular similarity theory, quantum chemistry, and numerical algorithms.
Pyykkö, Pekka
Ab initio quantum chemistry with a particular focus on relativistic calculations; nuclear quadrupole moments.
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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