Stephan Ehrlich
Stephan Ehrlich
Applications Scientist, Schrödinger
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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
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
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
Dispersion-corrected density functional theory for aromatic interactions in complex systems
S Ehrlich, J Moellmann, S Grimme
Accounts of chemical research 46 (4), 916-926, 2012
System‐Dependent Dispersion Coefficients for the DFT‐D3 Treatment of Adsorption Processes on Ionic Surfaces
S Ehrlich, J Moellmann, W Reckien, T Bredow, S Grimme
ChemPhysChem 12 (17), 3414-3420, 2011
On the importance of the dispersion energy for the thermodynamic stability of molecules
S Grimme, R Huenerbein, S Ehrlich
ChemPhysChem 12 (7), 1258-1261, 2011
A DFT-D study of structural and energetic properties of TiO2 modifications
J Moellmann, S Ehrlich, R Tonner, S Grimme
Journal of physics: condensed matter 24 (42), 424206, 2012
Automated transition state search and its application to diverse types of organic reactions
LD Jacobson, AD Bochevarov, MA Watson, TF Hughes, D Rinaldo, ...
Journal of chemical theory and computation 13 (11), 5780-5797, 2017
Dispersion‐Driven Conformational Isomerism in σ‐Bonded Dimers of Larger Acenes
S Ehrlich, HF Bettinger, S Grimme
Angewandte Chemie International Edition 52 (41), 10892-10895, 2013
Towards full quantum‐mechanics‐based protein–ligand binding affinities
S Ehrlich, AH Göller, S Grimme
ChemPhysChem 18 (8), 898-905, 2017
The frustrated Lewis pair pathway to methylene phosphonium systems
Y Hasegawa, G Kehr, S Ehrlich, S Grimme, CG Daniliuc, G Erker
Chemical Science 5 (2), 797-803, 2014
Accurate thermochemistry for large molecules with modern density functionals
M Steinmetz, A Hansen, S Ehrlich, T Risthaus, S Grimme
Density Functionals, 1-23, 2014
Splitting of dihydrogen by five-membered zirconacycloallenoids: a novel pathway to conjugated diene zirconocene complexes
G Bender, G Kehr, CG Daniliuc, QM Dao, S Ehrlich, S Grimme, G Erker
Chemical Communications 48 (90), 11085-11087, 2012
Dispersionsvermittelte Konformationsisomerie in großen σ‐gebundenen Acen‐Dimeren
S Ehrlich, HF Bettinger, S Grimme
Angewandte Chemie 125 (41), 11092-11096, 2013
Development and Application of Dispersion Corrected Density Functional Theory
S Ehrlich
Comment on ‘Thioformyl chloride dimer: An excellent model system for the assessment of new computational methods’[Comput. Theoret. Chem. 983 (2012) 83–87]
S Ehrlich, S Grimme
Computational and Theoretical Chemistry 999, 152-153, 2012
Supporting information for: A Look at the Density Functional Theory Zoo with the Advanced GMTKN55 Database for General Main Group Thermochemistry, Kinetics and Noncovalent …
L Goerigk, A Hansen, C Bauer, S Ehrlich, A Najibi, S Grimme
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