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Physical Chemistry Chemical Physics : PCCP|May 28, 2020
The one-electron self-interaction error in 74 density functional approximations: a case study on hydrogenic mono- and dinuclear systemsDale R Lonsdale, Lars GoerigkThe Journal of Chemical Physics|February 1, 2023
One-electron self-interaction error and its relationship to geometry and higher orbital occupationDale R Lonsdale, 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 GrimmeJournal of Computational Chemistry|February 5, 2015
Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studiesAmir Karton, Lars GoerigkPageof 6