K. Trepte

发表

The origin of the measured chemical shift of 129Xe in UiO-66 and UiO-67 revealed by DFT investigations.

Sebastian Schwalbe, Kai Trepte, Jens Kortus, 2017, Physical chemistry chemical physics : PCCP.

PyFLOSIC: Python-based Fermi-Löwdin orbital self-interaction correction.

S. Lehtola, J. Kortus, K. Trepte, 2019, The Journal of chemical physics.

Stretched or noded orbital densities and self-interaction correction in density functional theory.

Susi Lehtola, Tunna Baruah, Sebastian Schwalbe, 2019, The Journal of chemical physics.

NiII formate complexes with bi- and tridentate nitrogen-donor ligands: synthesis, characterization, and magnetic and thermal properties.

Sebastian Schwalbe, Kai Trepte, Jens Kortus, 2017, Dalton transactions.

Systematic Analysis of Porosities in Metal-Organic Frameworks

K. Trepte, Sebastian Schwalbe, 2019 .

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

S. Lehtola, K. Trepte, Sebastian Schwalbe, 2022, 2208.06482.

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

S. Lehtola, K. Trepte, Sebastian Schwalbe, 2022, The Journal of Chemical Physics.

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

S. Lehtola, K. Trepte, Sebastian Schwalbe, 2022, The Journal of chemical physics.

Electronic and magnetic properties of DUT-8(Ni).

Sebastian Schwalbe, Kai Trepte, Gotthard Seifert, 2015, Physical chemistry chemical physics : PCCP.

Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8(M1,M2) (with Mi = V,…,Cu).

Sebastian Schwalbe, Kai Trepte, Jens Kortus, 2016, Physical Chemistry, Chemical Physics - PCCP.

Testing Self‐Interaction Correction for Molecules in Solution

J. Kortus, K. Trepte, Sebastian Schwalbe, 2021, Advanced Engineering Materials.

Interpretation and Automatic Generation of Fermi‐Orbital Descriptors

Sebastian Schwalbe, Kai Trepte, Lenz Fiedler, 2019, J. Comput. Chem..

Application of Self-Interaction Corrected Density Functional Theory to Early, Middle, and Late Transition States.

J. Johnson, K. Jackson, K. Trepte, 2020, The journal of physical chemistry. A.

Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction

J. Peralta, K. Jackson, K. Sharkas, 2019, Journal of Physics: Conference Series.

Shrinking Self-Interaction Errors with the Fermi-Löwdin Orbital Self-Interaction-Corrected Density Functional Approximation.

J. Peralta, J. Johnson, K. Jackson, 2018, The journal of physical chemistry. A.

Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings.

Tunna Baruah, Kai Trepte, Juan E Peralta, 2018, The Journal of chemical physics.

Electronic and magnetic properties of Co_n Mo_m nanoclusters with n+m = x and 2<=x<=6 atoms from DFT calculations

J. Kortus, C. Martín, K. Trepte, 2014, 1404.6170.

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

J. Voss, K. Trepte, 2022, J. Comput. Chem..

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

Sebastian Schwalbe, Kai Trepte, Torsten Hahn, 2018, J. Comput. Chem..

Theoretical and experimental investigations of 129Xe NMR chemical shift isotherms in metal-organic frameworks.

Sebastian Schwalbe, Kai Trepte, Jens Kortus, 2018, Physical chemistry chemical physics : PCCP.

Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry – the Harvard Clean Energy Project

Alán Aspuru-Guzik, Zhenan Bao, Süleyman Er, 2014 .

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

T. Bligaard, J. Voss, Y. Maimaiti, 2021, J. Comput. Chem..

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

A. Croy, S. Gräfe, J. Kortus, 2023, The Journal of chemical physics.

Effect of molecular and electronic geometries on the electronic density in FLO-SIC

K. Trepte, Sebastian Schwalbe, S. Liebing, 2022, 2201.11648.

Chemical bonding theories as guides for self-interaction corrected solutions: Multiple local minima and symmetry breaking.

S. Lehtola, J. Kortus, A. Ivanov, 2021, The Journal of chemical physics.

On the Question of the Total Energy in the Fermi-Löwdin Orbital Self-Interaction Correction Method.

Tunna Baruah, Kai Trepte, Juan E Peralta, 2018, Journal of chemical theory and computation.

Mechanical, elastic and thermodynamic properties of crystalline lithium silicides

Sebastian Schwalbe, Kai Trepte, Jens Kortus, 2016, 1610.08991.

Analytic atomic gradients in the fermi‐löwdin orbital self‐interaction correction

Koblar A. Jackson, Tunna Baruah, Sebastian Schwalbe, 2018, J. Comput. Chem..

An initial exploration of port capacity bottlenecks in the USA port system and the implications on resilience

Kai Trepte, James B. Rice, J. Rice, 2014 .

Stretched or noded orbital densities and self-interaction correction in density functional theory.

S. Lehtola, J. Perdew, A. Ruzsinszky, 2019, The Journal of chemical physics.

Systematic Analysis of Porosities in Metal-Organic Frameworks

K. Trepte, Sebastian Schwalbe, 2019 .