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Journal of Computational Chemistry|January 28, 2021
porE: A code for deterministic and systematic analyses of porositiesKai Trepte, Sebastian SchwalbeThe Journal of Chemical Physics|November 8, 2022
How good are recent density functionals for ground and excited states of one-electron systems?Sebastian Schwalbe, Kai Trepte, Susi LehtolaPhysical Chemistry Chemical Physics : PCCP|December 15, 2015
Correction: Electronic and magnetic properties of DUT-8(Ni)Kai Trepte, Sebastian Schwalbe, Gotthard SeifertPhysical Chemistry Chemical Physics : PCCP|June 13, 2015
Electronic and magnetic properties of DUT-8(Ni)Kai Trepte, Sebastian Schwalbe, Gotthard SeifertPhysical Chemistry Chemical Physics : PCCP|March 1, 2016
Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8(M1,M2) (with Mi = V,…,Cu)Sebastian Schwalbe, Kai Trepte, Gotthard Seifert, et al.Journal of Chemical Theory and Computation|October 31, 2017
Symmetry Breaking within Fermi-Löwdin Orbital Self-Interaction Corrected Density Functional TheoryTorsten Hahn, Sebastian Schwalbe, Jens Kortus, et al.Journal of Chemical Theory and Computation|August 14, 2024
Ensemble Generalization of the Perdew-Zunger Self-Interaction Correction: A Way Out of Multiple Minima and Symmetry BreakingSebastian Schwalbe, Wanja Timm Schulze, Kai Trepte, et al.Journal of Computational Chemistry|October 12, 2018
Fermi-Löwdin orbital self-interaction corrected density functional theory: Ionization potentials and enthalpies of formationSebastian Schwalbe, Torsten Hahn, Simon Liebing, et al.Journal of Chemical Theory and Computation|July 24, 2025
Fermionic Free Energies from Ab Initio Path Integral Monte Carlo Simulations of Fictitious Identical ParticlesTobias Dornheim, Zhandos Moldabekov, Sebastian Schwalbe, et al.The Journal of Physical Chemistry Letters|January 29, 2024
Ab Initio Path Integral Monte Carlo Simulations of the Uniform Electron Gas on Large Length ScalesTobias Dornheim, Sebastian Schwalbe, Zhandos A Moldabekov, et al.Pageof 3