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Journal of Chemical Theory and Computation|November 9, 2023
Benchmarking Density Functional Theory Methods for Metalloenzyme Reactions: The Introduction of the MME55 SetDominique A Wappett, Lars GoerigkThe Journal of Physical Chemistry. A|July 18, 2019
Toward a Quantum-Chemical Benchmark Set for Enzymatically Catalyzed Reactions: Important Steps and InsightsDominique A Wappett, Lars GoerigkThe Journal of Physical Chemistry. A|December 21, 2023
Exploring CPS-Extrapolated DLPNO-CCSD(T<sub>1</sub>) Reference Values for Benchmarking DFT Methods on Enzymatically Catalyzed ReactionsDominique A Wappett, Lars GoerigkThe Journal of Physical Chemistry Letters|January 2, 2016
Treating London-Dispersion Effects with the Latest Minnesota Density Functionals: Problems and Possible SolutionsLars GoerigkJournal of Chemical Theory and Computation|November 19, 2015
How Do DFT-DCP, DFT-NL, and DFT-D3 Compare for the Description of London-Dispersion Effects in Conformers and General Thermochemistry?Lars GoerigkJournal of Chemical Theory and Computation|November 25, 2015
Double-Hybrid Density Functionals Provide a Balanced Description of Excited (1)La and (1)Lb States in Polycyclic Aromatic HydrocarbonsLars Goerigk, Stefan GrimmeJournal of Chemical Theory and Computation|November 29, 2015
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions - Assessment of Common and Reparameterized (meta-)GGA Density FunctionalsLars Goerigk, Stefan GrimmeJournal of Computational Chemistry|September 2, 2020
DFT-D4 counterparts of leading meta-generalized-gradient approximation and hybrid density functionals for energetics and geometriesAsim Najibi, Lars GoerigkJournal of Chemical Theory and Computation|October 10, 2018
The Nonlocal Kernel in van der Waals Density Functionals as an Additive Correction: An Extensive Analysis with Special Emphasis on the B97M-V and ωB97M-V ApproachesAsim Najibi, Lars GoerigkThe Journal of Physical Chemistry. A|December 24, 2008
Calculation of electronic circular dichroism spectra with time-dependent double-hybrid density functional theoryLars Goerigk, Stefan GrimmePageof 6