Stebėti
Stefan Grimme
Stefan Grimme
Patvirtintas el. paštas thch.uni-bonn.de - Pagrindinis puslapis
Pavadinimas
Cituota
Cituota
Metai
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), 2010
442852010
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
S Grimme
Journal of computational chemistry 27 (15), 1787-1799, 2006
285562006
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
199102011
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
55312004
Semiempirical hybrid density functional with perturbative second-order correlation
S Grimme
The Journal of chemical physics 124 (3), 2006
34532006
Density functional theory with London dispersion corrections
S Grimme
Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (2), 211-228, 2011
26622011
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
22712019
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
19762011
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
19662003
Supramolecular binding thermodynamics by dispersion‐corrected density functional theory
S Grimme
Chemistry–A European Journal 18 (32), 9955-9964, 2012
17252012
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
15282017
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
13892017
Automated exploration of the low-energy chemical space with fast quantum chemical methods
P Pracht, F Bohle, S Grimme
Physical Chemistry Chemical Physics 22 (14), 7169-7192, 2020
13142020
Dispersion-corrected mean-field electronic structure methods
S Grimme, A Hansen, JG Brandenburg, C Bannwarth
Chemical reviews 116 (9), 5105-5154, 2016
12722016
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
12392011
Do special noncovalent π–π stacking interactions really exist?
S Grimme
Angewandte Chemie International Edition 47 (18), 3430-3434, 2008
11992008
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
11582007
Extended tight‐binding quantum chemistry methods
C Bannwarth, E Caldeweyher, S Ehlert, A Hansen, P Pracht, J Seibert, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 11 (2), e1493, 2021
9362021
A generally applicable atomic-charge dependent London dispersion correction
E Caldeweyher, S Ehlert, A Hansen, H Neugebauer, S Spicher, ...
The Journal of chemical physics 150 (15), 2019
9222019
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
8492007
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Straipsniai 1–20