S
Stephan Ehrlich
Researcher at University of Bonn
Publications - 15
Citations - 48922
Stephan Ehrlich is an academic researcher from University of Bonn. The author has contributed to research in topics: Density functional theory & London dispersion force. The author has an hindex of 13, co-authored 15 publications receiving 33844 citations. Previous affiliations of Stephan Ehrlich include University of Münster & 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
TL;DR: The revised DFT-D method is proposed as a general tool for the computation of the dispersion energy in molecules and solids of any kind with DFT and related (low-cost) electronic structure methods for large systems.
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Effect of the damping function in dispersion corrected density functional theory
TL;DR: It is shown by an extensive benchmark on molecular energy data that the mathematical form of the damping function in DFT‐D methods has only a minor impact on the quality of the results and BJ‐damping seems to provide a physically correct short‐range behavior of correlation/dispersion even with unmodified standard functionals.
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A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
TL;DR: The importance of better reference values is demonstrated, and the need for London-dispersion corrections in density functional theory (DFT) treatments of thermochemical problems is re-emphasised, to inspire a change in the user community's perception of common DFT methods.
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Dispersion-corrected density functional theory for aromatic interactions in complex systems.
TL;DR: This Account starts with an analysis of the noncovalent interactions in simple model dimers of hexafluorobenzene and benzene, with a focus on electrostatic and dispersion interactions, and demonstrates that new nonlocal, density-dependent dispersion corrections and atom pairwise schemes mutually agree with each other.
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System-dependent dispersion coefficients for the DFT-D3 treatment of adsorption processes on ionic surfaces.
TL;DR: The extended DFT-D3 scheme also provides accurate non-covalent interactions for ionic systems without empirical adjustments and is suggested as a general tool in surface science.