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Theoretical Chemistry Division, Royal Institute of Technology (KTH), Sweden (Popularity: ): Ab initio quantum chemistry, molecular response properties, and nonlinear optical properties.
Theoretical Chemistry Group, University of Oslo (Popularity: ): Ab initio quantum chemistry, molecular response properties, and explicitly correlated electronic wavefunctions.
Computational Chemistry Group, U.S. National Institute of Standards and Technology (NIST) (Popularity: ): Ab initio quantum chemistry and computational thermochemistry.
Cambridge Centre for Computational Chemistry (Popularity: ): Condensed matter science, surface science and statistical mechanics of complex and disordered systems.
Schlegel Group (Popularity: ): Computational chemistry.
Baik Group (Popularity: ): Computational chemistry and molecular modeling.
Molecular Modeling Heidelberg (Popularity: ): Offers a number of free online services; focus is on carbohydrates.
Drug Design Laboratory, Milan University (Popularity: ): Molecular modeling resources, software and projects. Home of the programs Vega and BioDock.
Cramer, Christopher J. (Popularity: ): Ab initio and density functional quantum chemistry with a particular focus on biomolecules, solvation phenomena, and atomic partial charges.
Gao, Jiali (Popularity: ): Structure and dynamics of organic molecules and biomolecules in solution; hybrid quantum mechanics + molecular mechanics methods.
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