Stefan Grimme
Stefan Grimme
Verified email at thch.uni-bonn.de - Homepage
Title
Cited by
Cited by
Year
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
S Grimme, J Antony, S Ehrlich, H Krieg
The Journal of chemical physics 132 (15), 154104, 2010
252432010
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
S Grimme
Journal of computational chemistry 27 (15), 1787-1799, 2006
211392006
Effect of the damping function in dispersion corrected density functional theory
S Grimme, S Ehrlich, L Goerigk
Journal of computational chemistry 32 (7), 1456-1465, 2011
110762011
Accurate description of van der Waals complexes by density functional theory including empirical corrections
S Grimme
Journal of computational chemistry 25 (12), 1463-1473, 2004
45282004
Semiempirical hybrid density functional with perturbative second-order correlation
S Grimme
The Journal of chemical physics 124 (3), 034108, 2006
27642006
Density functional theory with London dispersion corrections
S Grimme
Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (2), 211-228, 2011
20212011
Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel-and antiparallel-spin pair correlation energies
S Grimme
The Journal of chemical physics 118 (20), 9095-9102, 2003
17642003
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
L Goerigk, S Grimme
Physical Chemistry Chemical Physics 13 (14), 6670-6688, 2011
15552011
Supramolecular binding thermodynamics by dispersion‐corrected density functional theory
S Grimme
Chemistry–A European Journal 18 (32), 9955-9964, 2012
10612012
Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability
T Schwabe, S Grimme
Physical Chemistry Chemical Physics 9 (26), 3397-3406, 2007
10122007
Do special noncovalent π–π stacking interactions really exist?
S Grimme
Angewandte Chemie International Edition 47 (18), 3430-3434, 2008
9682008
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and …
L Goerigk, S Grimme
Journal of chemical theory and computation 7 (2), 291-309, 2011
9392011
Dispersion-corrected mean-field electronic structure methods
S Grimme, A Hansen, JG Brandenburg, C Bannwarth
Chemical reviews 116 (9), 5105-5154, 2016
7752016
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
L Goerigk, A Hansen, C Bauer, S Ehrlich, A Najibi, S Grimme
Physical Chemistry Chemical Physics 19 (48), 32184-32215, 2017
7622017
Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio) organic molecules
S Grimme, J Antony, T Schwabe, C Mück-Lichtenfeld
Organic & Biomolecular Chemistry 5 (5), 741-758, 2007
7442007
A combination of Kohn–Sham density functional theory and multi-reference configuration interaction methods
S Grimme, M Waletzke
The Journal of chemical physics 111 (13), 5645-5655, 1999
7421999
GFN2-xTB—An accurate and broadly parametrized self-consistent tight-binding quantum chemical method with multipole electrostatics and density-dependent dispersion contributions
C Bannwarth, S Ehlert, S Grimme
Journal of chemical theory and computation 15 (3), 1652-1671, 2019
6372019
Reversible metal‐free carbon dioxide binding by frustrated Lewis pairs
CM Mömming, E Otten, G Kehr, R Fröhlich, S Grimme, DW Stephan, ...
Angewandte Chemie International Edition 48 (36), 6643-6646, 2009
6202009
A robust and accurate tight-binding quantum chemical method for structures, vibrational frequencies, and noncovalent interactions of large molecular systems parametrized for …
S Grimme, C Bannwarth, P Shushkov
Journal of chemical theory and computation 13 (5), 1989-2009, 2017
5962017
Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects
T Schwabe, S Grimme
Physical Chemistry Chemical Physics 8 (38), 4398-4401, 2006
5912006
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Articles 1–20