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Unambiguous optimization of effective potentials in finite basis sets
National licenceAmerican Institute of Physics | 2011| -
Computational Insights into the Mechanism of the Selective Catalytic Reduction of NO x : Fe- versus Cu-Exchanged Zeolite Catalysts
Free accessAmerican Chemical Society | 2019| -
Revisiting the Dependence of Cu K‑Edge X‑ray Absorption Spectra on Oxidation State and Coordination Environment
American Chemical Society | 2018| -
Description of intermolecular charge transfer with subsystem density-functional theory
American Institute of Physics | 2019| -
Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification
American Chemical Society | 2022| -
On the benefits of localized modes in anharmonic vibrational calculations for small molecules
American Institute of Physics | 2016| -
On the benefits of localized modes in anharmonic vibrational calculations for small molecules
Free accessArXiv | 2016|
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