Concepedia
Journal of Organometallic Chemistry · 2018 · 15 citations · 42 references
Open access
Inorganic ChemistryChemical EngineeringLong-lived Excited-state LifetimesEngineeringCoordination ComplexMolecular ComplexDinuclear Heteroleptic CuChemistryInorganic Compound
42
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 · 53.8K citations
Engineering, Physics, Natural Sciences +11
Effect of the damping function in dispersion corrected density functional theory
Stefan Grimme, Stephan Ehrlich, Lars Goerigk · Journal of Computational Chemistry · 2011 · 25.5K citations
Numerical Analysis, Rational Damping, Engineering +13
Fully optimized contracted Gaussian basis sets for atoms Li to Kr
Ansgar Schäfer, Hans W. Horn, Reinhart Ahlrichs · The Journal of Chemical Physics · 1992 · 9.5K citations
Mathematical Programming, Engineering, Gaussian Basis Sets +20
COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
Andreas Klamt, Gerrit Schüürmann · Journal of the Chemical Society Perkin Transactions 2 · 1993 · 9.3K citations
Engineering, Computational Chemistry, Chemistry +17
Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
Ansgar Schäfer, Christian Huber, Reinhart Ahlrichs · The Journal of Chemical Physics · 1994 · 9K citations
Engineering, Physics, Theoretical Inorganic Chemistry +13