Theoretical physical chemistry. In particular, interested in the electronic structure of atoms and molecules and in statistical mechanics.
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Alan Aspuru-Guzik
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McCoy, Anne B. (Popularity: ): Theoretical studies of weakly bound clusters and of reaction dynamics in clusters and in solution. Pyykkö, Pekka (Popularity: ): Ab initio quantum chemistry with a particular focus on relativistic calculations; nuclear quadrupole moments. Baer, Roi (Popularity: ): Electronic structure of large systems; quantum molecular dynamics simulations. Znamenskiy, Vasiliy S. (Popularity: ): Molecular dynamics simulations of condensed phases, with an emphasis on ionic liquids. Nonella, Marco (Popularity: ): Density functional and ab initio studies of biologically relevant chromophores. Naidoo, Kevin J. (Popularity: ): Studies of macromolecular structure in condensed phases and in solution (University of Cape Town). Stone, Anthony (Popularity: ): Adsorption on ionic crystal surfaces, the Orient program for calculating structures and properties of weakly-bound ... Agrafiotis, Dimitris K. (Popularity: ): Personal web site including references on computer-assisted combinatorial chemistry, diversity analysis and structure-based drug design. Ryzhkov, Andrew (Popularity: ): Theoretical modeling of chemical systems and quantum chemical investigation of reaction mechanisms. Simulation of complex ... Patchkovskii, Serguei (Popularity: ): Theoretical and physical chemistry, semiempirical molecular orbital methods.