Kai Trepte

According to our database, Kai Trepte authored at least 6 papers between 2018 and 2022.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of five.

2022

Data-driven and constrained optimization of semi-local exchange and nonlocal correlation functionals for materials and surface chemistry.

Kai Trepte, Johannes Voss

J. Comput. Chem., 2022

2021

porE: A code for deterministic and systematic analyses of porosities.

Kai Trepte, Sebastian Schwalbe

J. Comput. Chem., 2021

MCML: Combining physical constraints with experimental data for a multi-purpose meta-generalized gradient approximation.

Kristopher Brown, Yasheng Maimaiti, Kai Trepte, Thomas Bligaard, Johannes Voss

J. Comput. Chem., 2021

2019

Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction.

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

J. Comput. Chem., 2019

Interpretation and Automatic Generation of Fermi-Orbital Descriptors.

Sebastian Schwalbe, Kai Trepte, Lenz Fiedler, Alex I. Johnson, Jakob Kraus, Torsten Hahn, Juan E. Peralta, Koblar A. Jackson, Jens Kortus

J. Comput. Chem., 2019

2018

Fermi-Löwdin orbital self-interaction corrected density functional theory: Ionization potentials and enthalpies of formation.

Sebastian Schwalbe, Torsten Hahn, Simon Liebing, Kai Trepte, Jens Kortus

J. Comput. Chem., 2018