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List of works by Kai Trepte

Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction

scientific article published on 27 December 2018

Data‐driven and constrained optimization of semi‐local exchange and nonlocal correlation functionals for materials and surface chemistry

scientific article published on 27 April 2022

Fermi-Löwdin orbital self-interaction corrected density functional theory: Ionization potentials and enthalpies of formation

article

Interpretation and Automatic Generation of Fermi-Orbital Descriptors

scientific article published on 10 September 2019

PyFLOSIC: Python-based Fermi-Löwdin orbital self-interaction correction

scientific article published on 01 August 2020

Shrinking Self-Interaction Errors with the Fermi-Löwdin Orbital Self-Interaction Corrected Density Functional Approximation

scientific article published on 20 November 2018

Stretched or noded orbital densities and self-interaction correction in density functional theory

scientific article published on 01 May 2019

The origin of the measured chemical shift of 129Xe in UiO-66 and UiO-67 revealed by DFT investigations

scientific article published on 31 March 2017

Theoretical and experimental investigations of Xe NMR chemical shift isotherms in metal-organic frameworks

scientific article published on 01 October 2018

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