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The Journal of Chemical Physics|September 3, 2020
PyFLOSIC: Python-based Fermi-Löwdin orbital self-interaction correctionSebastian Schwalbe, Lenz Fiedler, Jakob Kraus, et al.
The Journal of Chemical Physics|April 24, 2023
Bond formation insights into the Diels-Alder reaction: A bond perception and self-interaction perspectiveWanja Timm Schulze, Sebastian Schwalbe, Kai Trepte, et al.
The Journal of Chemical Physics|April 26, 2024
Ab initio path integral Monte Carlo simulations of warm dense two-component systems without fixed nodes: Structural propertiesTobias Dornheim, Sebastian Schwalbe, Maximilian P Böhme, et al.
ACS Omega|June 17, 2024
Ultrafast Heating-Induced Suppression of d-Band Dominance in the Electronic Excitation Spectrum of CuprumZhandos Moldabekov, Thomas D Gawne, Sebastian Schwalbe, et al.
The Journal of Chemical Physics|October 15, 2025
Reweighting estimator for ab initio path integral Monte Carlo simulations of fictitious identical particlesTobias Dornheim, Pontus Svensson, Paul Hamann, et al.
Npj Computational Materials|April 28, 2026
Enhancing the efficiency of time-dependent density functional theory calculations of dynamic response propertiesZhandos A Moldabekov, Sebastian Schwalbe, Uwe Hernandez Acosta, et al.
The Journal of Chemical Physics|December 16, 2021
Chemical bonding theories as guides for self-interaction corrected solutions: Multiple local minima and symmetry breakingKai Trepte, Sebastian Schwalbe, Simon Liebing, et al.
Physical Chemistry Chemical Physics : PCCP|April 1, 2017
The origin of the measured chemical shift of 129Xe in UiO-66 and UiO-67 revealed by DFT investigationsKai Trepte, Jana Schaber, Sebastian Schwalbe, et al.
Physical Chemistry Chemical Physics : PCCP|September 25, 2018
Theoretical and experimental investigations of 129Xe NMR chemical shift isotherms in metal-organic frameworksKai Trepte, Sebastian Schwalbe, Jana Schaber, et al.
Journal of Chemical Theory and Computation|December 22, 2023
Bound-State Breaking and the Importance of Thermal Exchange-Correlation Effects in Warm Dense HydrogenZhandos Moldabekov, Sebastian Schwalbe, Maximilian P Böhme, et al.
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