Stefan Grimme

Center for Theoretical Physics — Poland

Materials Science · Physical Sciences

136h-index207.9kcitations1.5kworks8.52yr avg
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Research Topics

X-ray Diffraction in Crystallography(536), Crystallization and Solubility Studies(529), Advanced Chemical Physics Studies(277), Crystallography and molecular interactions(194), Organoboron and organosilicon chemistry(176)

Publications1.5k total

Erratum: “Submatrix and GPU-accelerated implementation of density matrix tight-binding” [J. Chem. Phys. 163, 132501 (2025)]
The Journal of Chemical Physics·2026Open Access
White-light powered autonomous molecular ratchet drives PdII capsules out of equilibrium
2025
Asymmetric Organocatalysis Enhanced by Nanohoop Confinement
2025Open Access
White-light powered autonomous molecular ratchet drives PdII capsules out of equilibrium
2025
White-light powered autonomous molecular ratchet drives PdII capsules out of equilibrium
2025
Submatrix and GPU-accelerated implementation of density matrix tight-binding
The Journal of Chemical Physics·2025· 1 cited
UV Resonance Raman Spectroscopic Marker Bands of Base Pair Formation During Nucleic Acids Assembly
The Journal of Physical Chemistry Letters·2025· 1 cited
Evaluation of the QCxMS2 Method for the Calculation of Collision-Induced Dissociation Spectra via Automated Reaction Network Exploration
Journal of the American Society for Mass Spectrometry·2025
Chemical Space Exploration with Artificial “Mindless” Molecules
Journal of Chemical Information and Modeling·2025· 2 cited
Reversible C–H Bond Activation of Unactivated Arenes by a Nickel-Silylene Complex
Journal of the American Chemical Society·2025· 3 cited
Antimony and Bismuth Complexes as Visible Light Photosensitizers in Catalytic Oxidation Reactions
Inorganic Chemistry·2025· 1 cited
Evaluation of the QCxMS2 method for the calculation of collision-induced-dissociation spectra via automated reaction network exploration
2025Open Access
Chemical Space Exploration with Artificial ”Mindless” Molecules
2025Open Access
g-xTB: A General-Purpose Extended Tight-Binding Electronic Structure Method For the Elements H to Lr (Z=1–103)
2025· 23 citedOpen Access
UV Resonance Raman Spectroscopic Marker Bands of Base Pair Formation During Nucleic Acids Assembly
2025Open Access
Chemical Space Exploration with Artificial ”Mindless” Molecules
2025· 1 citedOpen Access
The bond capacity electronegativity equilibration charge model (EEQBC) for the elements <i>Z</i> = 1–103
The Journal of Chemical Physics·2025· 2 cited
Quantum Chemistry Based Simulation of Enantioseparation on Cyclodextrin‐ and Polysaccharide‐Based Chiral Stationary Phases
Chemistry - A European Journal·2025· 1 citedOpen Access
Identification of Ti(salen) Complexes for Efficient Catalysis in Single‐Electron Steps by Cyclic Voltammetry
Angewandte Chemie·2025Open Access
Identification of Ti(salen) Complexes for Efficient Catalysis in Single‐Electron Steps by Cyclic Voltammetry
Angewandte Chemie International Edition·2025Open Access
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Frequent Co-authors

Christoph Bannwarth(8), Andreas Hansen(8), Lars Goerigk(7), Sebastian Ehlert(6), Stephan Ehrlich(4), Eike Caldeweyher(4), Sebastian Spicher(4), Jan Gerit Brandenburg(4), Jens Antony(3), Tobias Schwabe(3), Jan‐Michael Mewes(3), Holger Kruse(3), Gerhard Erker(3), Philipp Pracht(2), Jonas Moellmann(2), Gerald Kehr(2), Roland Fröhlich(2), Douglas W. Stephan(2), Suman De Sarkar(2), Armido Studer(2)