Kai Trepte

ORCID

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 16

Top Venues

Journal of computational chemistry

The Journal of chemical physics

Journal of chemical theory and computation

The journal of physical chemistry. A

Stanford University

Technische Universität Bergakademie Freiberg Fakultät für Chemie und Physik (MSC)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Stanford University Aug 03 2020

United States

PostDoc

Central Michigan University Oct 01 2017 - Jul 31 2020

United States

PostDoc :: Physics

Education History

Technische Universität Bergakademie Freiberg Fakultät für Chemie und Physik Oct 01 2011 - Jan 29 2014

Germany

MSC :: Theoretical Physics

Publications

Sebastian Schwalbe, Wanja Timm Schulze, Kai Trepte, Susi Lehtola
Ensemble Generalization of the Perdew-Zunger Self-Interaction Correction: A Way Out of Multiple Minima and Symmetry Breaking. Journal of chemical theory and computation (2024)
Sebastian Schwalbe, Wanja Timm Schulze, Kai Trepte, Susi Lehtola
Ensemble Generalization of the Perdew-Zunger Self-Interaction Correction: A Way Out of Multiple Minima and Symmetry Breaking. Journal of chemical theory and computation 20 (16) (2024)
Sebastian Schwalbe, Wanja Timm Schulze, Kai Trepte, Susi Lehtola
Ensemble Generalization of the Perdew-Zunger Self-Interaction Correction: A Way Out of Multiple Minima and Symmetry Breaking. Journal of chemical theory and computation 20 (16) (2024)
Sebastian Schwalbe, Wanja Timm Schulze, Kai Trepte, Susi Lehtola
Ensemble Generalization of the Perdew-Zunger Self-Interaction Correction: A Way Out of Multiple Minima and Symmetry Breaking. Journal of chemical theory and computation 20 (16) (2024)
Wanja Timm Schulze, Sebastian Schwalbe, Kai Trepte, Alessandro Pecchia, Jens Kortus, Stefanie Gräfe
Bond formation insights into the Diels-Alder reaction: A bond perception and self-interaction perspective. The Journal of chemical physics 158 (16) (2023)
Wanja Timm Schulze, Sebastian Schwalbe, Kai Trepte, Alessandro Pecchia, Jens Kortus, Stefanie Gräfe
Bond formation insights into the Diels-Alder reaction: A bond perception and self-interaction perspective. The Journal of chemical physics 158 (16) (2023)
Wanja Timm Schulze, Sebastian Schwalbe, Kai Trepte, Alessandro Pecchia, Jens Kortus, Stefanie Gräfe
Bond formation insights into the Diels-Alder reaction: A bond perception and self-interaction perspective. The Journal of chemical physics 158 (16) (2023)
Kai Trepte, Johannes Voss
Data-driven and constrained optimization of semi-local exchange and nonlocal correlation functionals for materials and surface chemistry. Journal of computational chemistry 43 (16) (2022)
Kai Trepte, Sebastian Schwalbe
porE: A code for deterministic and systematic analyses of porosities. Journal of computational chemistry 42 (9) (2021)
Kai Trepte, Sebastian Schwalbe, Simon Liebing, Wanja Timm Schulze, Jens Kortus, Hemanadhan Myneni, Aleksei V Ivanov, Susi Lehtola
Chemical bonding theories as guides for self-interaction corrected solutions: Multiple local minima and symmetry breaking. The Journal of chemical physics 155 (22) (2021)
Kristopher Brown, Yasheng Maimaiti, Kai Trepte, Thomas Bligaard, Johannes Voss
MCML: Combining physical constraints with experimental data for a multi-purpose meta-generalized gradient approximation. Journal of computational chemistry 42 (28) (2021)
Lin Li, Kai Trepte, Koblar A Jackson, J Karl Johnson
Application of Self-Interaction Corrected Density Functional Theory to Early, Middle, and Late Transition States. The journal of physical chemistry. A 124 (40) (2020)
Sebastian Schwalbe, Kai Trepte, Lenz Fiedler, Alex I Johnson, Jakob Kraus, Torsten Hahn, Juan E Peralta, Koblar A Jackson, Jens Kortus
Interpretation and Automatic Generation of Fermi-Orbital Descriptors. Journal of computational chemistry 40 (32) (2019)
Kai Trepte, Sebastian Schwalbe, Torsten Hahn, Jens Kortus, Der-You Kao, Yoh Yamamoto, Tunna Baruah, Rajendra R Zope, Kushantha P K Withanage, Juan E Peralta, Koblar A Jackson
Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction. Journal of computational chemistry 40 (6) (2018)
Sebastian Schwalbe, Torsten Hahn, Simon Liebing, Kai Trepte, Jens Kortus
Fermi-Löwdin orbital self-interaction corrected density functional theory: Ionization potentials and enthalpies of formation. Journal of computational chemistry 39 (29) (2018)
Kamal Sharkas, Lin Li, Kai Trepte, Kushantha P K Withanage, Rajendra P Joshi, Rajendra R Zope, Tunna Baruah, J Karl Johnson, Koblar A Jackson, Juan E Peralta
Shrinking Self-Interaction Errors with the Fermi-Löwdin Orbital Self-Interaction-Corrected Density Functional Approximation. The journal of physical chemistry. A 122 (48) (2018)

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Publication Activity (10 Years)

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Kai Trepte