Stefan Grimme

1. A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
   2010/04/16 by Stefan Grimme, Jens Antony, Stephan Ehrlich +1 · 1 voice · 221 citations
   Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Crystallography and molecular interactions #Inorganic Fluorides and Related Compounds
2. Effect of the damping function in dispersion corrected density functional theory
   2011/03/01 by Stefan Grimme, Stephan Ehrlich, Lars Goerigk · 290 citations
   Physics and Astronomy · Chemistry · #Advanced Chemical Physics Studies #Inorganic Fluorides and Related Compounds #Crystallography and molecular interactions
3. Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
   2006/09/05 by Stefan Grimme · 125 citations
   Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Crystallography and molecular interactions #Zeolite Catalysis and Synthesis
4. A generally applicable atomic-charge dependent London dispersion correction
   2019/04/19 by Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen +4 · 102 citations
   Chemistry · Physics and Astronomy · #Inorganic Fluorides and Related Compounds #Advanced Chemical Physics Studies #Crystallography and molecular interactions
5. r2SCAN-3c: A “Swiss army knife” composite electronic-structure method
   2021/02/10 by Stefan Grimme, Andreas Hansen, Sebastian Ehlert +2 · 78 citations
   Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Machine Learning in Materials Science #Metal-Organic Frameworks: Synthesis and Applications
6. CREST—A program for the exploration of low-energy molecular chemical space
   2024/03/21 by Philipp Pracht, Stefan Grimme, Christoph Bannwarth +11 · 73 citations
   Chemical Engineering · Chemistry · Materials Science · #Catalysis and Oxidation Reactions #Machine Learning in Materials Science #Various Chemistry Research Topics
7. Automated exploration of the low-energy chemical space with fast quantum chemical methods
   2020/01/01 by Philipp Pracht, Fabian Bohle, Stefan Grimme · 44 citations
   Chemistry · Materials Science · #Mass Spectrometry Techniques and Applications #Machine Learning in Materials Science #Molecular spectroscopy and chirality
8. Extended <scp>tight‐binding</scp> quantum chemistry methods
   2020/08/09 by Christoph Bannwarth, Eike Caldeweyher, Sebastian Ehlert +5 · 36 citations
   Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Thermodynamics and Molecular Structure #Crystallography and molecular interactions
9. Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**
   2022/09/14 by Markus Bursch, Jan‐Michael Mewes, Andreas Hansen +1 · 24 citations
   Chemistry · Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Reactions and Mechanisms #Molecular Junctions and Nanostructures
10. Supramolecular Binding Thermodynamics by Dispersion‐Corrected Density Functional Theory
    2012/07/10 by Stefan Grimme · 8 citations
    Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Thermodynamics and Molecular Structure #Free Radicals and Antioxidants
11. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
    2022/01/01 by Andrew M. Teale, Trygve Helgaker, Andreas Savin +67 · 12 citations
    Chemical Engineering · Materials Science · Physics and Astronomy · #Catalysis and Oxidation Reactions #Machine Learning in Materials Science #Advanced Chemical Physics Studies
12. Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**
    2022/09/14 by Markus Bursch, Jan‐Michael Mewes, Andreas Hansen +1 · 1 voice · 6 citations
    Physics and Astronomy · Materials Science · Chemical Engineering · #Advanced Chemical Physics Studies #Machine Learning in Materials Science #Catalysis and Oxidation Reactions
13. Accurate description of van der Waals complexes by density functional theory including empirical corrections
    2004/06/10 by Stefan Grimme · 3 citations
14. <i>dxtb</i>—An efficient and fully differentiable framework for extended tight-binding
    2024/08/09 by Marvin Friede, Christian Hölzer, Sebastian Ehlert +1 · 1 voice · 3 citations
    Computer Science · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Computational Drug Discovery Methods #Machine Learning in Materials Science
15. Reliable prediction of association (free) energies of supramolecular complexes with heavy main group elements – the HS13L benchmark set
    2022/01/01 by Johannes Gorges, Stefan Grimme, Andreas Hansen · 1 voice · 1 citation
    Materials Science · Chemistry · Physics and Astronomy · #Machine Learning in Materials Science #Crystallography and molecular interactions #Advanced Chemical Physics Studies
16. Computation of CCSD(T)-Quality NMR Chemical Shifts via Δ-Machine Learning from DFT
    2023/06/01 by Julius B. Kleine Büning, Stefan Grimme · 1 voice · 1 citation
    Biochemistry, Genetics and Molecular Biology · Chemistry · #Advanced NMR Techniques and Applications #Metabolomics and Mass Spectrometry Studies #Molecular spectroscopy and chirality
17. Efficient Computation of the Interaction Energies of Very Large Non-covalently Bound Complexes
    2022/11/30 by Johannes Gorges, Benedikt Bädorf, Andreas Hansen +1 · 1 voice · 1 citation
    Physics and Astronomy · Chemistry · Materials Science · #Advanced Chemical Physics Studies #Crystallography and molecular interactions #Machine Learning in Materials Science
18. Chemical Space Exploration with Artificial “Mindless” Molecules
    2025/09/02 by Thomas Gasevic, Marcel Müller, Jonathan Schöps +4 · 1 voice · 2 citations
    Materials Science · Computer Science · Chemistry · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Crystallography and molecular interactions
19. The Best of Both Worlds: ΔDFT Describes Multiresonance TADF Emitters with Wave-Function Accuracy at Density-Functional Cost
    2025/01/23 by Lukas Kunze, Andreas Hansen, Stefan Grimme +1 · 1 voice · 1 citation
    Engineering · #Organic Light-Emitting Diodes Research #Semiconductor materials and devices #Advancements in Semiconductor Devices and Circuit Design
20. g-xTB: A General-Purpose Extended Tight-Binding Electronic Structure Method For the Elements H to Lr (Z=1–103)
    2025/06/23 by Thomas Froitzheim, Marcel Müller, Andreas Hansen +1 · 1 voice · 2 citations
    Physics and Astronomy · Materials Science · #Advanced Chemical Physics Studies #Surface and Thin Film Phenomena #Electron and X-Ray Spectroscopy Techniques
21. Essential Roles of Cp Ring Activation and Coordinated Solvent During Electrocatalytic H ₂ Production with Fe(Cp ^N3 ) Complexes
    2023/10/09 by Bhumika Goel, Hagen Neugebauer, Andrew I. VanderWeide +5 · 1 voice · 1 citation
    Chemical Engineering · Chemistry · Energy · #CO2 Reduction Techniques and Catalysts #Carbon dioxide utilization in catalysis #Metal-Organic Frameworks: Synthesis and Applications
22. Dispersion-corrected r2SCAN based double-hybrid functionals
    2023/12/08 by Lukas Wittmann, Hagen Neugebauer, Stefan Grimme +1 · 1 voice · 1 citation
    Chemistry · Physics and Astronomy · Materials Science · #Metal-Organic Frameworks: Synthesis and Applications #Advanced Chemical Physics Studies #Machine Learning in Materials Science
23. White-light powered autonomous molecular ratchet drives Pd ^II capsules out of equilibrium
    2026/01/01 by Lidón Pruñonosa Lara, Benedikt Bädorf, Maximilian J. Notheis +3 · 1 voice · 1 citation
    Chemistry · Materials Science · #Magnetism in coordination complexes #Supramolecular Chemistry and Complexes #Synthesis and Properties of Aromatic Compounds