Kai Trepte

Publication Activity (10 Years)

Years Active: 2018-2022
Publications (10 Years): 6

Top Topics

Automatically Generate

Observational Data

Lagrange Multiplier Method

Stainless Steel

Top Venues

J. Comput. Chem.

Publications

Kai Trepte, Johannes Voss
Data-driven and constrained optimization of semi-local exchange and nonlocal correlation functionals for materials and surface chemistry. J. Comput. Chem. 43 (16) (2022)
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. J. Comput. Chem. 42 (28) (2021)
Kai Trepte, Sebastian Schwalbe
porE: A code for deterministic and systematic analyses of porosities. J. Comput. Chem. 42 (9) (2021)
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. J. Comput. Chem. 40 (6) (2019)
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. J. Comput. Chem. 40 (32) (2019)
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. J. Comput. Chem. 39 (29) (2018)