MRD-CI Studies of Vertical Excitation Energies of Unsaturated Hydrocarbon Molecules. - Stefan Grimme (J. Comput. Chem., 1994)

Improved third-order Møller-Plesset perturbation theory. - Stefan Grimme (J. Comput. Chem., 2003)

Accurate description of van der Waals complexes by density functional theory including empirical corrections. - Stefan Grimme (J. Comput. Chem., 2004)

Systematic quantum chemical study of DNA-base tautomers. - Manuel Piacenza; Stefan Grimme (J. Comput. Chem., 2004)

Density functional calculations of the frequency-dependent optical rotation: Comparison of theory and experiment for the gas phase. - C. Diedrich; S. Causemann; Stefan Grimme (J. Comput. Methods Sci. Eng., 2004)

Semiempirical GGA-type density functional constructed with a long-range dispersion correction. - Stefan Grimme (J. Comput. Chem., 2006)

A comparative quantum chemical study of the ruthenium catalyzed olefin metathesis. - Manuel Piacenza; I. Hyla-Kryspin; Stefan Grimme (J. Comput. Chem., 2007)

Effect of the damping function in dispersion corrected density functional theory. - Stefan Grimme; Stephan Ehrlich; Lars Goerigk (J. Comput. Chem., 2011)

Fully ab initio protein-ligand interaction energies with dispersion corrected density functional theory. - Jens Antony; Stefan Grimme (J. Comput. Chem., 2012)

Performance of dispersion-corrected density functional theory for thermochemistry and non-covalent interactions. - Waldemar Hujo; Stefan Grimme (J. Cheminformatics, 2012)

Corrected small basis set Hartree-Fock method for large systems. - Rebecca Sure; Stefan Grimme (J. Comput. Chem., 2013)

Implementation of nuclear gradients of range-separated hybrid density functionals and benchmarking on rotational constants for organic molecules. - Tobias Risthaus; Marc Steinmetz; Stefan Grimme (J. Comput. Chem., 2014)

Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sites. - Philipp Pracht; Christoph Alexander Bauer; Stefan Grimme (J. Comput. Chem., 2017)

High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge. - Philipp Pracht; Rainer Wilcken; Anikó Udvarhelyi; Stephane Rodde; Stefan Grimme (J. Comput. Aided Mol. Des., 2018)

Computer-aided simulation of infrared spectra of ethanol conformations in gas, liquid and in CCl4 solution. - Sergey A. Katsyuba; Tatiana P. Gerasimova; Sebastian Spicher; Fabian Bohle; Stefan Grimme (J. Comput. Chem., 2022)

High-throughput screening of spin states for transition metal complexes with spin-polarized extended tight-binding methods. - Hagen Neugebauer; Benedikt Bädorf; Sebastian Ehlert; Andreas Hansen; Stefan Grimme (J. Comput. Chem., 2023)

Computational study of ground-state properties of μ2-bridged group 14 porphyrinic sandwich complexes. - Julia Kohn; Markus Bursch; Andreas Hansen; Stefan Grimme (J. Comput. Chem., 2023)

Conformational energies of biomolecules in solution: Extending the MPCONF196 benchmark with explicit water molecules. - Christoph Plett; Stefan Grimme; Andreas Hansen (J. Comput. Chem., 2024)

Hybrid DFT Geometries and Properties for 17k Lanthanoid Complexes─The LnQM Data Set. - Christian Hölzer; Igor Gordiy; Stefan Grimme; Markus Bursch (J. Chem. Inf. Model., 2024)

ConfRank: Improving GFN-FF Conformer Ranking with Pairwise Training. - Christian Hölzer; Rick Oerder; Stefan Grimme; Jan Hamaekers (J. Chem. Inf. Model., 2024)

Structure and intermolecular interactions in ionic liquid 1-ethyl-3-methylimidazolium bromide and its aqueous solutions investigated by vibrational spectroscopy and quantum chemical computations. - Sergey A. Katsyuba; Stefan Grimme (J. Comput. Chem., 2024)