Rohs, Remo (Popularity:  )
Monte Carlo simulations of proteins and nucleic acids; ligand binding to nucleic acids.
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McCoy, Anne B. (Popularity: )
Theoretical studies of weakly bound clusters and of reaction dynamics in clusters and in solution.
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Pyykkö, Pekka (Popularity: )
Ab initio quantum chemistry with a particular focus on relativistic calculations; nuclear quadrupole moments.
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Baer, Roi (Popularity: )
Electronic structure of large systems; quantum molecular dynamics simulations.
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Znamenskiy, Vasiliy S. (Popularity: )
Molecular dynamics simulations of condensed phases, with an emphasis on ionic liquids.
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Naidoo, Kevin J. (Popularity: )
Studies of macromolecular structure in condensed phases and in solution (University of Cape Town).
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Aspuru-Guzik, Alan (Popularity: )
Theoretical physical chemistry. In particular, interested in the electronic structure of atoms and molecules and in statistical mechanics.
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Stone, Anthony (Popularity: )
Adsorption on ionic crystal surfaces, the Orient program for calculating structures and properties of weakly-bound systems, and the development of ...
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Agrafiotis, Dimitris K. (Popularity: )
Personal web site including references on computer-assisted combinatorial chemistry, diversity analysis and structure-based drug design.
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Ryzhkov, Andrew (Popularity: )
Theoretical modeling of chemical systems and quantum chemical investigation of reaction mechanisms. Simulation of complex non-linear chemical reactions. Curriculum vitae ...
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Patchkovskii, Serguei (Popularity: )
Theoretical and physical chemistry, semiempirical molecular orbital methods.
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Zapalowski, Michal (Popularity: )
Computer research of ionic solutions, radicals and biologically important molecules by classical and quantum mechanical modeling.
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Case, Fiona (Popularity: )
Molecular modeling of surfactants and polymers with an industrial focus.
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Constans, Pere (Popularity: )
Molecular similarity theory, quantum chemistry, and numerical algorithms.
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Chihaia, Viorel (Popularity: )
Atomic scale simulation through Hartree-Fock and density functional theories. Curriculum vitae, projects, publications, and software.
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