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Lars Goerigk
Lars Goerigk
Associate Professor, MCTCC, School of Chemistry, The University of Melbourne
Email verificata su unimelb.edu.au - Home page
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Anno
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
189642011
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
19432011
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
14722017
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, 2010
12082010
Assessment of TD-DFT methods and of various spin scaled CIS (D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes
L Goerigk, S Grimme
The Journal of Chemical Physics 132 (18), 184103, 2010
5902010
The mechanism of dihydrogen activation by frustrated Lewis pairs revisited
S Grimme, H Kruse, L Goerigk, G Erker
Angewandte Chemie International Edition 8 (49), 1402-1405, 2010
496*2010
Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem
H Kruse, L Goerigk, S Grimme
The Journal of organic chemistry 77 (23), 10824-10834, 2012
4822012
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions− Assessment of Common and Reparameterized (meta-) GGA Density Functionals
L Goerigk, S Grimme
Journal of Chemical Theory and Computation 6 (1), 107-126, 2009
4662009
Double‐hybrid density functionals
L Goerigk, S Grimme
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (6), 576-600, 2014
3562014
Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non‐Covalent Interactions
L Goerigk, H Kruse, S Grimme
ChemPhysChem 12 (17), 3421-3433, 2011
3282011
Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals
L Goerigk, J Moellmann, S Grimme
Physical Chemistry Chemical Physics 11 (22), 4611-4620, 2009
2822009
Spin‐component‐scaled electron correlation methods
S Grimme, L Goerigk, RF Fink
Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (6), 886-906, 2012
2332012
The Nonlocal Kernel in van der Waals Density Functionals as an Additive Correction: An Extensive Analysis with Special Emphasis on the B97M-V and ωB97M-V Approaches
A Najibi, L Goerigk
Journal of chemical theory and computation 14 (11), 5725-5738, 2018
2122018
Calculation of electronic circular dichroism spectra with time-dependent double-hybrid density functional theory
L Goerigk, S Grimme
The Journal of Physical Chemistry A 113 (4), 767-776, 2009
1512009
A trip to the density functional theory zoo: warnings and recommendations for the user
L Goerigk, N Mehta
Australian Journal of Chemistry 72 (8), 563-573, 2019
1472019
Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS‐QB3 composite method and their consequences in DFT benchmark studies
A Karton, L Goerigk
Journal of computational chemistry 36 (9), 622-632, 2015
1452015
ωB2PLYP and ωB2GPPLYP: the first two double-hybrid density functionals with long-range correction optimized for excitation energies
M Casanova-Páez, MB Dardis, L Goerigk
Journal of chemical theory and computation 15 (9), 4735-4744, 2019
1242019
Semi-empirical or non-empirical double-hybrid density functionals: which are more robust?
N Mehta, M Casanova-Páez, L Goerigk
Physical Chemistry Chemical Physics 20 (36), 23175-23194, 2018
1162018
Double-Hybrid Density Functionals Provide a Balanced Description of Excited 1La and 1Lb States in Polycyclic Aromatic Hydrocarbons
L Goerigk, S Grimme
Journal of Chemical Theory and Computation 7 (10), 3272-3277, 2011
1022011
Treating London-Dispersion Effects with the Latest Minnesota Density Functionals: Problems and Possible Solutions
L Goerigk
The Journal of Physical Chemistry Letters 6 (19), 3891-3896, 2015
1002015
Il sistema al momento non può eseguire l'operazione. Riprova più tardi.
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