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List of works by Sebastian Schwalbe

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

scientific article published on 27 December 2018

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

NiII formate complexes with bi- and tridentate nitrogen-donor ligands: synthesis, characterization, and magnetic and thermal properties

scientific article published on 7 March 2017

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

scientific article published on 01 August 2020

Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8(M1,M2) (with Mi = V,…,Cu)

scientific article published on 01 March 2016

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

scientific article published on 01 May 2019

Symmetry Breaking within Fermi-Löwdin Orbital Self-Interaction Corrected Density Functional Theory

scientific article published on 30 October 2017

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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