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Stefan Grimme
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2020 – today
- 2024
- [j19]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): 419-429 (2024) - [j18]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): 825-836 (2024) - 2023
- [j17]Julia Kohn
, Markus Bursch
, Andreas Hansen
, Stefan Grimme
:
Computational study of ground-state properties of μ2-bridged group 14 porphyrinic sandwich complexes. J. Comput. Chem. 44(3): 229-239 (2023) - [j16]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): 2120-2129 (2023) - 2022
- [j15]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): 279-288 (2022)
2010 – 2019
- 2018
- [j14]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): 1139-1149 (2018) - 2017
- [j13]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): 2618-2631 (2017) - 2014
- [j12]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): 1509-1516 (2014) - 2013
- [j11]Rebecca Sure
, Stefan Grimme:
Corrected small basis set Hartree-Fock method for large systems. J. Comput. Chem. 34(19): 1672-1685 (2013) - 2012
- [j10]Jens Antony, Stefan Grimme:
Fully ab initio protein-ligand interaction energies with dispersion corrected density functional theory. J. Comput. Chem. 33(21): 1730-1739 (2012) - [j9]Waldemar Hujo, Stefan Grimme:
Performance of dispersion-corrected density functional theory for thermochemistry and non-covalent interactions. J. Cheminformatics 4(S-1): 56 (2012) - 2011
- [j8]Stefan Grimme, Stephan Ehrlich
, Lars Goerigk
:
Effect of the damping function in dispersion corrected density functional theory. J. Comput. Chem. 32(7): 1456-1465 (2011)
2000 – 2009
- 2007
- [j7]Manuel Piacenza
, I. Hyla-Kryspin, Stefan Grimme:
A comparative quantum chemical study of the ruthenium catalyzed olefin metathesis. J. Comput. Chem. 28(14): 2275-2285 (2007) - 2006
- [j6]Stefan Grimme:
Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J. Comput. Chem. 27(15): 1787-1799 (2006) - 2004
- [j5]Manuel Piacenza
, Stefan Grimme:
Systematic quantum chemical study of DNA-base tautomers. J. Comput. Chem. 25(1): 83-99 (2004) - [j4]Stefan Grimme:
Accurate description of van der Waals complexes by density functional theory including empirical corrections. J. Comput. Chem. 25(12): 1463-1473 (2004) - [j3]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): 293-300 (2004) - 2003
- [j2]Stefan Grimme:
Improved third-order Møller-Plesset perturbation theory. J. Comput. Chem. 24(13): 1529-1537 (2003)
1990 – 1999
- 1994
- [j1]Stefan Grimme:
MRD-CI Studies of Vertical Excitation Energies of Unsaturated Hydrocarbon Molecules. J. Comput. Chem. 15(4): 424-432 (1994)
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