Stefan Grimme

According to our database, Stefan Grimme authored at least 19 papers between 1994 and 2024.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of five.

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

Conformational energies of biomolecules in solution: Extending the MPCONF196 benchmark with explicit water molecules.

Christoph Plett, Stefan Grimme, Andreas Hansen

J. Comput. Chem., 2024

2023

Computational study of ground-state properties of <i>μ</i>₂-bridged group 14 porphyrinic sandwich complexes.

Julia Kohn, Markus Bursch, Andreas Hansen, Stefan Grimme

J. Comput. Chem., January, 2023

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

2022

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

2018

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

2017

Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sites.

Philipp Pracht, Christoph Alexander Bauer, Stefan Grimme

J. Comput. Chem., 2017

2014

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

2013

Corrected small basis set Hartree-Fock method for large systems.

Rebecca Sure, Stefan Grimme

J. Comput. Chem., 2013

2012

Performance of dispersion-corrected density functional theory for thermochemistry and non-covalent interactions.

Waldemar Hujo, Stefan Grimme

J. Cheminformatics, 2012

Fully <i>ab initio</i> protein-ligand interaction energies with dispersion corrected density functional theory.

Jens Antony, Stefan Grimme

J. Comput. Chem., 2012

2011

Effect of the damping function in dispersion corrected density functional theory.

Stefan Grimme, Stephan Ehrlich, Lars Goerigk

J. Comput. Chem., 2011

2007

A comparative quantum chemical study of the ruthenium catalyzed olefin metathesis.

Manuel Piacenza, I. Hyla-Kryspin, Stefan Grimme

J. Comput. Chem., 2007

2006

Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

Stefan Grimme

J. Comput. Chem., 2006

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

Systematic quantum chemical study of DNA-base tautomers.

Manuel Piacenza, Stefan Grimme

J. Comput. Chem., 2004

Accurate description of van der Waals complexes by density functional theory including empirical corrections.

Stefan Grimme

J. Comput. Chem., 2004

2003

Improved third-order Møller-Plesset perturbation theory.

Stefan Grimme

J. Comput. Chem., 2003

1994

MRD-CI Studies of Vertical Excitation Energies of Unsaturated Hydrocarbon Molecules.

Stefan Grimme

J. Comput. Chem., 1994