Stefan Grimme

Research interests

Publications

• DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

  Physical Chemistry Chemical Physics · 2022 · https://doi.org/10.1039/d2cp02827a

• r2SCAN-3c: A “Swiss army knife” composite electronic-structure method

  The Journal of Chemical Physics · 2021 · https://doi.org/10.1063/5.0040021

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

  Physical Chemistry Chemical Physics · 2020 · 10.1039/c9cp06869d

• Extended tight‐binding quantum chemistry methods

  Wiley Interdisciplinary Reviews Computational Molecular Science · 2020 · 10.1002/wcms.1493

• A generally applicable atomic-charge dependent London dispersion correction

  The Journal of Chemical Physics · 2019 · 10.1063/1.5090222

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

  Journal of Chemical Theory and Computation · 2019 · https://doi.org/10.1021/acs.jctc.8b01176

• Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations

  Journal of Chemical Theory and Computation · 2019 · https://doi.org/10.1021/acs.jctc.9b00143

• Extension of the D3 dispersion coefficient model

  The Journal of Chemical Physics · 2017 · 10.1063/1.4993215

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

  Physical Chemistry Chemical Physics · 2017 · https://doi.org/10.1039/c7cp04913g

• 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)

  Journal of Chemical Theory and Computation · 2017 · 10.1021/acs.jctc.7b00118

• Dispersion-Corrected Mean-Field Electronic Structure Methods

  Chemical Reviews · 2016 · 10.1021/acs.chemrev.5b00533

• Consistent structures and interactions by density functional theory with small atomic orbital basis sets

  The Journal of Chemical Physics · 2015 · https://doi.org/10.1063/1.4927476

• Supramolecular Binding Thermodynamics by Dispersion‐Corrected Density Functional Theory

  Chemistry - A European Journal · 2012 · 10.1002/chem.201200497

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

  Physical Chemistry Chemical Physics · 2011 · 10.1039/c0cp02984j

• Density functional theory with London dispersion corrections

  Wiley Interdisciplinary Reviews Computational Molecular Science · 2011 · 10.1002/wcms.30

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

  Journal of Computational Chemistry · 2011 · https://doi.org/10.1002/jcc.21759

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

  The Journal of Chemical Physics · 2010 · https://doi.org/10.1063/1.3382344

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

  Journal of Chemical Theory and Computation · 2010 · 10.1021/ct100466k

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

  Angewandte Chemie International Edition · 2008 · https://doi.org/10.1002/anie.200705157

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

  Physical Chemistry Chemical Physics · 2007 · https://doi.org/10.1039/b704725h

• Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules

  Organic & Biomolecular Chemistry · 2007 · https://doi.org/10.1039/b615319b

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

  Journal of Computational Chemistry · 2006 · https://doi.org/10.1002/jcc.20495

• Semiempirical hybrid density functional with perturbative second-order correlation

  The Journal of Chemical Physics · 2006 · 10.1063/1.2148954

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

  Journal of Computational Chemistry · 2004 · https://doi.org/10.1002/jcc.20078

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

  The Journal of Chemical Physics · 2003 · 10.1063/1.1569242

Current projects

No projects listed.