Standout Papers
- A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu (2010)
- Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction (2006)
- Effect of the damping function in dispersion corrected density functional theory (2011)
- Accurate description of van der Waals complexes by density functional theory including empirical corrections (2004)
- Semiempirical hybrid density functional with perturbative second-order correlation (2006)
- GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions (2019)
- Density functional theory with London dispersion corrections (2011)
- A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions (2011)
- Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies (2003)
- Supramolecular Binding Thermodynamics by Dispersion‐Corrected Density Functional Theory (2012)
- Automated exploration of the low-energy chemical space with fast quantum chemical methods (2020)
- 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) (2017)
- A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions (2017)
- Dispersion-Corrected Mean-Field Electronic Structure Methods (2016)
- A generally applicable atomic-charge dependent London dispersion correction (2019)
- Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions (2010)
- Do Special Noncovalent π–π Stacking Interactions Really Exist? (2008)
- Extended
tight‐binding quantum chemistry methods (2020) - Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability (2007)
- Extension of the D3 dispersion coefficient model (2017)
- Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations (2019)
- Consistent structures and interactions by density functional theory with small atomic orbital basis sets (2015)
- A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems (2012)
- Reversible Metal‐Free Carbon Dioxide Binding by Frustrated Lewis Pairs (2009)
- Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules (2007)
- DFT-D3 Study of Some Molecular Crystals (2014)
- A combination of Kohn–Sham density functional theory and multi-reference configuration interaction methods (1999)
- r2SCAN-3c: A “Swiss army knife” composite electronic-structure method (2021)
- Rapid intramolecular heterolytic dihydrogen activation by a four-membered heterocyclic phosphane–borane adduct (2007)
- B97-3c: A revised low-cost variant of the B97-D density functional method (2018)
- Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects (2006)
- Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem (2012)
- Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry** (2022)
- Corrected small basis set Hartree‐Fock method for large systems (2013)
- Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems (2020)
- Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods (2021)
- Extension and evaluation of the D4 London-dispersion model for periodic systems (2020)
- Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules (2021)
- CREST—A program for the exploration of low-energy molecular chemical space (2024)
Immediate Impact
16 by Nobel laureates 49 from Science/Nature 110 standout
Citing Papers
Carbon dioxide capture from open air using covalent organic frameworks
2024 StandoutNatureNobel
Inverted perovskite solar cells using dimethylacridine-based dopants
2023 StandoutNature
Works of Stefan Grimme being referenced
Effect of the damping function in dispersion corrected density functional theory
2011 Standout
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Author Peers
| Author | Last Decade | Papers | Cites | ||||
|---|---|---|---|---|---|---|---|
| Stefan Grimme | 52394 | 36991 | 30241 | 68730 | 810 | 165.8k | |
| Weitao Yang | 46693 | 41277 | 21613 | 44798 | 413 | 136.5k | |
| Donald G. Truhlar | 53304 | 77819 | 23841 | 40403 | 1.4k | 175.0k | |
| Robert G. Parr | 54861 | 41706 | 20118 | 40897 | 274 | 134.8k | |
| William A. Goddard | 24797 | 25191 | 16060 | 57916 | 1.6k | 136.9k | |
| John A. Pople | 60532 | 75824 | 28341 | 41529 | 496 | 170.5k | |
| Axel D. Becke | 67322 | 56136 | 36454 | 60849 | 92 | 186.1k | |
| Reinhart Ahlrichs | 31166 | 27583 | 24533 | 29723 | 323 | 89.6k | |
| Vincenzo Barone | 28694 | 28007 | 10410 | 24006 | 894 | 85.5k | |
| Gustavo E. Scuseria | 15623 | 36357 | 11219 | 57777 | 486 | 99.5k | |
| Frank Neese | 20090 | 18942 | 25286 | 29637 | 660 | 82.8k |
All Works
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