Sebastian Schwalbe

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..

Thermodynamic characterization of lithium monosilicide (LiSi) by means of calorimetry and DFT-calculations

Sebastian Schwalbe, Jens Kortus, Jürgen Seidel, 2017 .

Symmetry Breaking within Fermi-Löwdin Orbital Self-Interaction Corrected Density Functional Theory.

J. Kortus, M. Pederson, Sebastian Schwalbe, 2017, Journal of chemical theory and computation.

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.

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, Journal of Chemical Physics.

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..

Ab initio electronic structure and optical conductivity of bismuth tellurohalides

Sebastian Schwalbe, Jens Kortus, J. Kortus, 2016, 1607.06693.

Bound state breaking and the importance of thermal exchange-correlation effects in warm dense hydrogen

F. Graziani, Xuecheng Shao, M. Pavanello, 2023, 2308.07916.

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 .

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

S. Lehtola, K. Trepte, Sebastian Schwalbe, 2024, Journal of chemical theory and computation.