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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.The Journal of Physical Chemistry. A|September 5, 2020
Application of Self-Interaction Corrected Density Functional Theory to Early, Middle, and Late Transition StatesLin Li, Kai Trepte, Koblar A Jackson, 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.The Journal of Chemical Physics|September 3, 2020
PyFLOSIC: Python-based Fermi-Löwdin orbital self-interaction correctionSebastian Schwalbe, Lenz Fiedler, Jakob Kraus, et al.Journal of Chemical Information and Modeling|January 27, 2026
Optimizing Prediction of Chemical Bonds in Interfacial Dynamics through Local Uncertainty Estimates with Neural Network EnsemblesSuman Bhasker-Ranganath, Filippo Balzaretti, Johannes VossThe 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.Journal of Chemical Theory and Computation|August 11, 2026
Optimization of Random Phase Approximation Calculations for Improved Energies of Molecules, Solids, and SurfacesNeung-Kyung Yu, Johannes Voss, Andrew J MedfordThe Journal of Physical Chemistry. A|June 1, 2019
Specific Reaction Parameter Density Functional Based on the Meta-Generalized Gradient Approximation: Application to H2 + Cu(111) and H2 + Ag(111)Egidius W F Smeets, Johannes Voss, Geert-Jan KroesJournal of Chemical Theory and Computation|July 10, 2018
On the Question of the Total Energy in the Fermi-Löwdin Orbital Self-Interaction Correction MethodKushantha P K Withanage, Kai Trepte, Juan E Peralta, 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.Pageof 5