Znamenskiy, Vasiliy S. (Popularity: )

Molecular dynamics simulations of condensed phases, with an emphasis on ionic liquids.

Aspuru-Guzik, Alan (Popularity: )

Theoretical physical chemistry. In particular, interested in the electronic structure of atoms and molecules and ...

Agrafiotis, Dimitris K. (Popularity: )

Personal web site including references on computer-assisted combinatorial chemistry, diversity analysis and structure-based drug design.

Naidoo, Kevin J. (Popularity: )

Studies of macromolecular structure in condensed phases and in solution (University of Cape Town).

Nonella, Marco (Popularity: )

Density functional and ab initio studies of biologically relevant chromophores.

Pyykkö, Pekka (Popularity: )

Ab initio quantum chemistry with a particular focus on relativistic calculations; nuclear quadrupole moments.

McCoy, Anne B. (Popularity: )

Theoretical studies of weakly bound clusters and of reaction dynamics in clusters and in solution.

Baer, Roi (Popularity: )

Electronic structure of large systems; quantum molecular dynamics simulations.

Patchkovskii, Serguei (Popularity: )

Theoretical and physical chemistry, semiempirical molecular orbital methods.

Ryzhkov, Andrew (Popularity: )

Theoretical modeling of chemical systems and quantum chemical investigation of reaction mechanisms. Simulation of complex ...

Stone, Anthony (Popularity: )

Adsorption on ionic crystal surfaces, the Orient program for calculating structures and properties of weakly-bound ...

Chihaia, Viorel (Popularity: )

Atomic scale simulation through Hartree-Fock and density functional theories. Curriculum vitae, projects, publications, and software.

Constans, Pere (Popularity: )

Molecular similarity theory, quantum chemistry, and numerical algorithms.

Zapalowski, Michal (Popularity: )

Computer research of ionic solutions, radicals and biologically important molecules by classical and quantum mechanical ...