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Kai Trepte

11PUBLICATIONS

12CO-AUTHORS

Statistical mechanics in chemistryChemical thermodynamics and energeticsTheoretical quantum chemistryMathematical aspects of general relativityOptimisation

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Publications (11)

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|Aug 14, 2024

Ensemble Generalization of the Perdew-Zunger Self-Interaction Correction: A Way Out of Multiple Minima and Symmetry Breaking.

Sebastian Schwalbe, Wanja Timm Schulze, Kai Trepte

|Apr 24, 2023

Bond formation insights into the Diels-Alder reaction: A bond perception and self-interaction perspective.

Wanja Timm Schulze, Sebastian Schwalbe, Kai Trepte

|Nov 08, 2022

How good are recent density functionals for ground and excited states of one-electron systems?

Sebastian Schwalbe, Kai Trepte, Susi Lehtola

|Apr 27, 2022

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

Kai Trepte, Johannes Voss

|Aug 18, 2021

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

Kristopher Brown, Yasheng Maimaiti, Kai Trepte

|Jan 28, 2021

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

Kai Trepte, Sebastian Schwalbe

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Frequent Collaborators

7 joint publications

Sebastian Schwalbe

4 joint publications

Koblar A Jackson

3 joint publications

Torsten Hahn

3 joint publications

Juan E Peralta

2 joint publications

J Karl Johnson

2 joint publications

Jens Kortus

2 joint publications

Johannes Voss

2 joint publications

Susi Lehtola

2 joint publications

Wanja Timm Schulze

1 joint publications

Kamal Sharkas

Frequent Collaborators

7 joint publications

Sebastian Schwalbe

4 joint publications

Koblar A Jackson

3 joint publications

Torsten Hahn

3 joint publications

Juan E Peralta

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