World's Best Scientists 2026 revealed!
Stefan Grimme

Stefan Grimme

Award Badge
Chemistry
Germany
2026

D-Index & Metrics

Chemistry

D-Index
146
Citations
224868
World Ranking
155
National Ranking
15

Research.com Recognitions

  • 2026 - Research.com Chemistry in Germany Leader Award
  • 2025 - Research.com Chemistry in Germany Leader Award
  • 2022 - Research.com Chemistry in Germany Leader Award
  • 2018 - German National Academy of Sciences Leopoldina - Deutsche Akademie der Naturforscher Leopoldina – Nationale Akademie der Wissenschaften Chemistry

Overview

Stefan Grimme is affiliated with the University of Bonn in Germany. Their research spans diverse areas within the fields of Materials Science and Chemistry, with a particular emphasis on Materials Chemistry and Organic Chemistry.

The research topics they focus on include:

  • Crystallization and Solubility Studies
  • X-ray Diffraction in Crystallography
  • Organoboron and Organosilicon Chemistry
  • Advanced Chemical Physics Studies
  • Machine Learning in Materials Science
  • Synthesis and Characterization of Novel Inorganic/Organometallic Compounds
  • Crystallography and Molecular Interactions

Several notable recent papers authored by Stefan Grimme or closely related to their research include:

  • Automated exploration of the low-energy chemical space with fast quantum chemical methods, 2020, Physical Chemistry Chemical Physics
  • Extended tight-binding quantum chemistry methods, 2020, Wiley Interdisciplinary Reviews Computational Molecular Science
  • r2SCAN-3c: A "Swiss army knife" composite electronic-structure method, 2021, The Journal of Chemical Physics
  • Best-Practice DFT Protocols for Basic Molecular Computational Chemistry, 2022, Angewandte Chemie International Edition
  • Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods, 2021, Journal of Chemical Theory and Computation

Frequent co-authors in Stefan Grimme's work are:

  • Zheng-Wang Qu
  • Markus Bursch
  • Douglas W. Stephan
  • Andreas Hansen
  • Michael Bolte

The scientist's work is often published in the following venues, reflecting the specialized communities they engage with:

  • The Cambridge Structural Database
  • Angewandte Chemie International Edition
  • Angewandte Chemie
  • Chemistry - A European Journal
  • The Journal of Chemical Physics

In terms of recognition, Stefan Grimme was awarded membership in the German National Academy of Sciences Leopoldina in 2018 within the field of Chemistry.

Best Publications

  • A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

    Stefan Grimme;Jens Antony;Stephan Ehrlich;Helge Krieg

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

    Stefan Grimme

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

    Stefan Grimme;Stephan Ehrlich;Lars Goerigk

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

    Stefan Grimme

  • GFN2-xTB-An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions.

    Christoph Bannwarth;Sebastian Ehlert;Stefan Grimme

  • Semiempirical hybrid density functional with perturbative second-order correlation

    Stefan Grimme

  • Density functional theory with London dispersion corrections

    Stefan Grimme

  • A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

    Lars Goerigk;Stefan Grimme

  • Automated exploration of the low-energy chemical space with fast quantum chemical methods

    Philipp Pracht;Fabian Bohle;Stefan Grimme

  • Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

    Stefan Grimme

  • Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies

    Stefan Grimme

  • A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86)

    Stefan Grimme;Christoph Bannwarth;Philip Shushkov

  • A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

    Lars Goerigk;Andreas Hansen;Christoph Bauer;Stephan Ehrlich

  • Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

    Lars Goerigk;Stefan Grimme

  • A generally applicable atomic-charge dependent London dispersion correction

    Eike Caldeweyher;Sebastian Ehlert;Andreas Hansen;Hagen Neugebauer

  • Dispersion-Corrected Mean-Field Electronic Structure Methods.

    Stefan Grimme;Andreas Hansen;Jan Gerit Brandenburg;Christoph Bannwarth

  • Extended tight-binding quantum chemistry methods

    Christoph Bannwarth;Eike Caldeweyher;Sebastian Ehlert;Andreas Hansen

  • Extension of the D3 dispersion coefficient model

    Eike Caldeweyher;Christoph Bannwarth;Stefan Grimme

  • Do Special Noncovalent π–π Stacking Interactions Really Exist?

    Stefan Grimme

  • Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

    Evgeny Epifanovsky;Andrew T.B. Gilbert;Andrew T.B. Gilbert;Xintian Feng;Xintian Feng;Joonho Lee

  • Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability

    Tobias Schwabe;Stefan Grimme

Frequent Co-Authors

Gerhard Erker
Gerhard Erker University of Münster
Gerald Kehr
Gerald Kehr University of Münster
Roland Fröhlich
Roland Fröhlich University of Münster
Christian Mück-Lichtenfeld
Christian Mück-Lichtenfeld University of Münster
Constantin G. Daniliuc
Constantin G. Daniliuc University of Münster
Douglas W. Stephan
Douglas W. Stephan University of Toronto
Andreas Gansäuer
Andreas Gansäuer University of Bonn
Armido Studer
Armido Studer University of Münster
Hellmut Eckert
Hellmut Eckert Universidade de São Paulo
Sigrid D. Peyerimhoff
Sigrid D. Peyerimhoff University of Bonn

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