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Wolf Gero Schmidt
Researcher at University of Paderborn
Publications - 382
Citations - 9174
Wolf Gero Schmidt is an academic researcher from University of Paderborn. The author has contributed to research in topics: Density functional theory & Adsorption. The author has an hindex of 46, co-authored 366 publications receiving 8281 citations. Previous affiliations of Wolf Gero Schmidt include Massey University & University of South Africa.
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Semiempirical van der Waals correction to the density functional description of solids and molecular structures
TL;DR: In this article, the influence of a simple semi-empirical van der Waals (vdW) correction on the description of dispersive, covalent, and ionic bonds within density functional theory is studied.
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The electronic structure and optical response of rutile, anatase and brookite TiO2.
TL;DR: The comparison of the present calculations with measured optical response data of rutile indicate that discrepancies discussed in numerous earlier studies are due to the measurements rather than related to an insufficient theoretical description.
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Attracted by long-range electron correlation: adenine on graphite.
TL;DR: The adsorption of adenine on graphite is analyzed from first-principles calculations as a model case for the interaction between organic molecules and chemically inert surfaces and finds no chemical bonding due to ionic or covalent interactions.
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Methane adsorption on graphene from first principles including dispersion interaction
Christian Thierfelder,Matthias Witte,Stephan Blankenburg,Stephan Blankenburg,Eva Rauls,Wolf Gero Schmidt +5 more
TL;DR: In this article, a semi-empirical dispersion correction scheme (DFT-D) was proposed for the methane-graphene interaction using density functional theory complemented with an ab initio van der Waals density functional (vdW-DF) ansatz.
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Optical absorption of water: coulomb effects versus hydrogen bonding.
TL;DR: The effects of electron-electron and electron-hole correlations are investigated theoretically, finding that condensation leads to delocalization of the exciton onto nearby hydrogen-bonded molecules and has a dramatic impact on the line shape.