Concepedia
Theoretical Chemistry Accounts · 2015 · 24 citations · 80 references
Natural SciencesBiophysicsChemistryBiophysical ChemistryPhysical ChemistrySupramolecular ChemistryIntermolecular ForcesPhotochemical KineticsPhotochemistrySolution ChemistrySolvation EffectsSolvation TheoryPhotophysical MechanismsPhotosensitizersSolute-solvent Interactions
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A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme, Jens Antony, Stephan Ehrlich et al. · The Journal of Chemical Physics · 2010 · 56.9K citations
Natural Sciences, Chemistry, Physics +14
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
Stefan Grimme · Journal of Computational Chemistry · 2006 · 30.8K citations
Natural Sciences, Chemistry, Physics +17
Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems
Tom Darden, Darrin M. York, Lee G. Pedersen · The Journal of Chemical Physics · 1993 · 30.7K citations · Full text
Natural Sciences, Chemistry, Physics +13
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
Florian Weigend, Reinhart Ahlrichs · Physical Chemistry Chemical Physics · 2005 · 29.9K citations
Natural Sciences, Chemistry, Computational Chemistry +15
Effect of the damping function in dispersion corrected density functional theory
Stefan Grimme, Stephan Ehrlich, Lars Goerigk · Journal of Computational Chemistry · 2011 · 27.1K citations
Natural Sciences, Chemistry, Physics +10