Stretched or noded orbital densities and self-interaction correction in density functional theory C Shahi, P Bhattarai, K Wagle, B Santra, S Schwalbe, T Hahn, J Kortus, ...
The Journal of Chemical Physics 150 (17), 2019
66 2019 Fermi‐Löwdin orbital self‐interaction corrected density functional theory: Ionization potentials and enthalpies of formation S Schwalbe, T Hahn, S Liebing, K Trepte, J Kortus
Journal of computational chemistry 39 (29), 2463-2471, 2018
49 2018 Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings RP Joshi, K Trepte, KPK Withanage, K Sharkas, Y Yamamoto, L Basurto, ...
The Journal of Chemical Physics 149 (16), 2018
43 2018 An initial exploration of port capacity bottlenecks in the USA port system and the implications on resilience K Trepte, JB Rice Jr
International Journal of Shipping and Transport Logistics 6 (3), 339-355, 2014
43 2014 Shrinking Self-Interaction Errors with the Fermi–Löwdin Orbital Self-Interaction-Corrected Density Functional Approximation K Sharkas, L Li, K Trepte, KPK Withanage, RP Joshi, RR Zope, T Baruah, ...
The Journal of Physical Chemistry A 122 (48), 9307-9315, 2018
40 2018 Electronic and magnetic properties of DUT-8 (Ni) K Trepte, S Schwalbe, G Seifert
Physical Chemistry Chemical Physics 17 (26), 17122-17129, 2015
33 2015 PyFLOSIC: Python-based Fermi–Löwdin orbital self-interaction correction S Schwalbe, L Fiedler, J Kraus, J Kortus, K Trepte, S Lehtola
The Journal of Chemical Physics 153 (8), 2020
31 2020 On the Question of the Total Energy in the Fermi–Löwdin Orbital Self-Interaction Correction Method KPK Withanage, K Trepte, JE Peralta, T Baruah, R Zope, KA Jackson
Journal of chemical theory and computation 14 (8), 4122-4128, 2018
30 2018 Interpretation and Automatic Generation of Fermi‐Orbital Descriptors S Schwalbe, K Trepte, L Fiedler, AI Johnson, J Kraus, T Hahn, JE Peralta, ...
Journal of Computational Chemistry 40 (32), 2843-2857, 2019
29 2019 The origin of the measured chemical shift of 129 Xe in UiO-66 and UiO-67 revealed by DFT investigations K Trepte, J Schaber, S Schwalbe, F Drache, I Senkovska, S Kaskel, ...
Physical Chemistry Chemical Physics 19 (15), 10020-10027, 2017
28 2017 Analytic atomic gradients in the fermi‐löwdin orbital self‐interaction correction K Trepte, S Schwalbe, T Hahn, J Kortus, DY Kao, Y Yamamoto, T Baruah, ...
Journal of Computational Chemistry 40 (6), 820-825, 2019
27 2019 Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8 (M 1, M 2)(with M i= V,…, Cu) S Schwalbe, K Trepte, G Seifert, J Kortus
Physical Chemistry Chemical Physics 18 (11), 8075-8080, 2016
27 2016 Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction KA Jackson, JE Peralta, RP Joshi, KP Withanage, K Trepte, K Sharkas, ...
Journal of Physics: Conference Series 1290 (1), 012002, 2019
25 2019 MCML: combining physical constraints with experimental data for a multi‐purpose meta‐generalized gradient approximation K Brown, Y Maimaiti, K Trepte, T Bligaard, J Voss
Journal of Computational Chemistry 42 (28), 2004-2013, 2021
16 2021 Application of self-interaction corrected density functional theory to early, middle, and late transition states L Li, K Trepte, KA Jackson, JK Johnson
The Journal of Physical Chemistry A 124 (40), 8223-8234, 2020
15 2020 Electronic and magnetic properties of S Liebing, C Martin, K Trepte, J Kortus
Physical Review B 91 (15), 155421, 2015
14 2015 Chemical bonding theories as guides for self-interaction corrected solutions: Multiple local minima and symmetry breaking K Trepte, S Schwalbe, S Liebing, WT Schulze, J Kortus, H Myneni, ...
The Journal of Chemical Physics 155 (22), 2021
11 2021 Theoretical and experimental investigations of 129 Xe NMR chemical shift isotherms in metal–organic frameworks K Trepte, S Schwalbe, J Schaber, S Krause, I Senkovska, S Kaskel, ...
Physical Chemistry Chemical Physics 20 (38), 25039-25043, 2018
11 2018 Ni II formate complexes with bi-and tridentate nitrogen-donor ligands: synthesis, characterization, and magnetic and thermal properties K Rühlig, A Abylaikhan, A Aliabadi, V Kataev, S Liebing, S Schwalbe, ...
Dalton Transactions 46 (12), 3963-3979, 2017
10 2017 The MIT CTL port resilience survey report J Rice, K Trepte
MIT Center for Transportation & Logistics, Cambridge, MA. Retrieved from …, 2012
8 2012 