Stefan Grimme

Publication Activity (10 Years)

Years Active: 1994-2024
Publications (10 Years): 7

Top Topics

Differential Diagnosis

Top Venues

J. Comput. Chem.

J. Chem. Inf. Model.

J. Comput. Aided Mol. Des.

Publications

Christian Hölzer, Igor Gordiy, Stefan Grimme, Markus Bursch
Hybrid DFT Geometries and Properties for 17k Lanthanoid Complexes─The LnQM Data Set. J. Chem. Inf. Model. 64 (3) (2024)
Christoph Plett, Stefan Grimme, Andreas Hansen
Conformational energies of biomolecules in solution: Extending the MPCONF196 benchmark with explicit water molecules. J. Comput. Chem. 45 (7) (2024)
Julia Kohn, Markus Bursch, Andreas Hansen, Stefan Grimme
-bridged group 14 porphyrinic sandwich complexes. J. Comput. Chem. 44 (3) (2023)
Hagen Neugebauer, Benedikt Bädorf, Sebastian Ehlert, Andreas Hansen, Stefan Grimme
High-throughput screening of spin states for transition metal complexes with spin-polarized extended tight-binding methods. J. Comput. Chem. 44 (27) (2023)
Sergey A. Katsyuba, Tatiana P. Gerasimova, Sebastian Spicher, Fabian Bohle, Stefan Grimme
Computer-aided simulation of infrared spectra of ethanol conformations in gas, liquid and in CCl4 solution. J. Comput. Chem. 43 (4) (2022)
Philipp Pracht, Rainer Wilcken, Anikó Udvarhelyi, Stephane Rodde, Stefan Grimme
High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge. J. Comput. Aided Mol. Des. 32 (10) (2018)
Philipp Pracht, Christoph Alexander Bauer, Stefan Grimme
Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sites. J. Comput. Chem. 38 (30) (2017)
Tobias Risthaus, Marc Steinmetz, Stefan Grimme
Implementation of nuclear gradients of range-separated hybrid density functionals and benchmarking on rotational constants for organic molecules. J. Comput. Chem. 35 (20) (2014)
Rebecca Sure, Stefan Grimme
Corrected small basis set Hartree-Fock method for large systems. J. Comput. Chem. 34 (19) (2013)
Waldemar Hujo, Stefan Grimme
Performance of dispersion-corrected density functional theory for thermochemistry and non-covalent interactions. J. Cheminformatics 4 (S-1) (2012)
Jens Antony, Stefan Grimme
protein-ligand interaction energies with dispersion corrected density functional theory. J. Comput. Chem. 33 (21) (2012)
Stefan Grimme, Stephan Ehrlich, Lars Goerigk
Effect of the damping function in dispersion corrected density functional theory. J. Comput. Chem. 32 (7) (2011)
Manuel Piacenza, I. Hyla-Kryspin, Stefan Grimme
A comparative quantum chemical study of the ruthenium catalyzed olefin metathesis. J. Comput. Chem. 28 (14) (2007)
Stefan Grimme
Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J. Comput. Chem. 27 (15) (2006)
C. Diedrich, S. Causemann, Stefan Grimme
Density functional calculations of the frequency-dependent optical rotation: Comparison of theory and experiment for the gas phase. J. Comput. Methods Sci. Eng. 4 (3) (2004)
Manuel Piacenza, Stefan Grimme
Systematic quantum chemical study of DNA-base tautomers. J. Comput. Chem. 25 (1) (2004)
Stefan Grimme
Accurate description of van der Waals complexes by density functional theory including empirical corrections. J. Comput. Chem. 25 (12) (2004)
Stefan Grimme
Improved third-order Møller-Plesset perturbation theory. J. Comput. Chem. 24 (13) (2003)
Stefan Grimme
MRD-CI Studies of Vertical Excitation Energies of Unsaturated Hydrocarbon Molecules. J. Comput. Chem. 15 (4) (1994)