Stefan Grimme

22 papers Journal 22
YearRankTypeTitle / Venue / Authors
2025 J jnl
Chemical Space Exploration with Artificial "Mindless" Molecules.
J. Chem. Inf. Model.
Thomas Gasevic, Marcel Müller, Jonathan Schöps, Stephanie Lanius, Jan Hermann, Stefan Grimme, Andreas Hansen
2024 J jnl
ConfRank: Improving GFN-FF Conformer Ranking with Pairwise Training.
J. Chem. Inf. Model.
Christian Hölzer, Rick Oerder, Stefan Grimme, Jan Hamaekers
2024 J jnl
Conformational energies of biomolecules in solution: Extending the MPCONF196 benchmark with explicit water molecules.
J. Comput. Chem.
Christoph Plett, Stefan Grimme, Andreas Hansen
2024 J jnl
Hybrid DFT Geometries and Properties for 17k Lanthanoid Complexes─The LnQM Data Set.
J. Chem. Inf. Model.
Christian Hölzer, Igor Gordiy, Stefan Grimme, Markus Bursch
2024 J jnl
Structure and intermolecular interactions in ionic liquid 1-ethyl-3-methylimidazolium bromide and its aqueous solutions investigated by vibrational spectroscopy and quantum chemical computations.
J. Comput. Chem.
Sergey A. Katsyuba, Stefan Grimme
2023 J jnl
Computational study of ground-state properties of
J. Comput. Chem.
Julia Kohn, Markus Bursch, Andreas Hansen, Stefan Grimme
2023 J jnl
High-throughput screening of spin states for transition metal complexes with spin-polarized extended tight-binding methods.
J. Comput. Chem.
Hagen Neugebauer, Benedikt Bädorf, Sebastian Ehlert, Andreas Hansen, Stefan Grimme
2022 J jnl
Computer-aided simulation of infrared spectra of ethanol conformations in gas, liquid and in CCl4 solution.
J. Comput. Chem.
Sergey A. Katsyuba, Tatiana P. Gerasimova, Sebastian Spicher, Fabian Bohle, Stefan Grimme
2018 J jnl
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.
Philipp Pracht, Rainer Wilcken, Anikó Udvarhelyi, Stephane Rodde, Stefan Grimme
2017 J jnl
Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sites.
J. Comput. Chem.
Philipp Pracht, Christoph Alexander Bauer, Stefan Grimme
2014 J jnl
Implementation of nuclear gradients of range-separated hybrid density functionals and benchmarking on rotational constants for organic molecules.
J. Comput. Chem.
Tobias Risthaus, Marc Steinmetz, Stefan Grimme
2013 J jnl
Corrected small basis set Hartree-Fock method for large systems.
J. Comput. Chem.
Rebecca Sure, Stefan Grimme
2012 J jnl
Fully
J. Comput. Chem.
Jens Antony, Stefan Grimme
2012 J jnl
Performance of dispersion-corrected density functional theory for thermochemistry and non-covalent interactions.
J. Cheminformatics
Waldemar Hujo, Stefan Grimme
2011 J jnl
Effect of the damping function in dispersion corrected density functional theory.
J. Comput. Chem.
Stefan Grimme, Stephan Ehrlich, Lars Goerigk
2007 J jnl
A comparative quantum chemical study of the ruthenium catalyzed olefin metathesis.
J. Comput. Chem.
Manuel Piacenza, I. Hyla-Kryspin, Stefan Grimme
2006 J jnl
Semiempirical GGA-type density functional constructed with a long-range dispersion correction.
J. Comput. Chem.
Stefan Grimme
2004 J jnl
Accurate description of van der Waals complexes by density functional theory including empirical corrections.
J. Comput. Chem.
Stefan Grimme
2004 J jnl
Density functional calculations of the frequency-dependent optical rotation: Comparison of theory and experiment for the gas phase.
J. Comput. Methods Sci. Eng.
C. Diedrich, S. Causemann, Stefan Grimme
2004 J jnl
Systematic quantum chemical study of DNA-base tautomers.
J. Comput. Chem.
Manuel Piacenza, Stefan Grimme
2003 J jnl
Improved third-order Møller-Plesset perturbation theory.
J. Comput. Chem.
Stefan Grimme
1994 J jnl
MRD-CI Studies of Vertical Excitation Energies of Unsaturated Hydrocarbon Molecules.
J. Comput. Chem.
Stefan Grimme