M
Michael F. Peintinger
Researcher at University of Bonn
Publications - 8
Citations - 1388
Michael F. Peintinger is an academic researcher from University of Bonn. The author has contributed to research in topics: Density functional theory & Thianthrene. The author has an hindex of 7, co-authored 8 publications receiving 1021 citations. Previous affiliations of Michael F. Peintinger include Max Planck Society.
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Consistent Gaussian basis sets of triple-zeta valence with polarization quality for solid-state calculations.
TL;DR: Results on crystal structures, cohesive energies, and solid‐state reaction enthalpies with the modified basis sets, denoted as pob‐TZVP, are compared with selected standard basis sets available from the CRYSTAL basis set database.
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BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations.
TL;DR: The overall performance, portability, and SCF stability of the resulting rev2 basis sets are significantly improved compared to the original pob basis sets.
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Geometrical correction for the inter- and intramolecular basis set superposition error in periodic density functional theory calculations.
Jan Gerit Brandenburg,Maristella Alessio,Bartolomeo Civalleri,Michael F. Peintinger,Thomas Bredow,Stefan Grimme +5 more
TL;DR: It is shown that a combination of DFT energies with small atom-centered basis sets, the D3 dispersion correction, and the gCP correction can accurately describe van der Waals and hydrogen-bonded crystals.
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Implementation of Empirical Dispersion Corrections to Density Functional Theory for Periodic Systems
TL;DR: For simple adsorbate systems, such as Xe atoms and benzene on Ag(111), the DFT‐D implementations reproduce experimental results with a similar accuracy as more sophisticated approaches based on perturbation theory.
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Quantum-chemical study of stable, meta-stable and high-pressure alumina polymorphs and aluminum hydroxides
TL;DR: In this article, the structure, electronic properties and relative stability of seven thermodynamically stable, meta-stable and high pressure alumina polymorphs as well as the structure of four aluminum hydroxides were calculated with periodic hybrid density functional theory calculations and compared with available experimental data.