Kortus J - Search Results

1

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

Trepte K, Schwalbe S, Liebing S, Schulze WT, Kortus J, Myneni H, Ivanov AV, Lehtola S. Trepte K, et al. Among authors: kortus j. J Chem Phys. 2021 Dec 14;155(22):224109. doi: 10.1063/5.0071796. J Chem Phys. 2021. PMID: 34911315

2

Electronic states and the influence of oxygen addition on the optical absorption behaviour of manganese phthalocyanine.

Friedrich R, Hahn T, Kortus J, Fronk M, Haidu F, Salvan G, Zahn DR, Schlesinger M, Mehring M, Roth F, Mahns B, Knupfer M. Friedrich R, et al. Among authors: kortus j. J Chem Phys. 2012 Feb 14;136(6):064704. doi: 10.1063/1.3683253. J Chem Phys. 2012. PMID: 22360212

3

A gate controlled molecular switch based on picene-F₄TCNQ charge-transfer material.

Hahn T, Liebing S, Kortus J. Hahn T, et al. Among authors: kortus j. Nanoscale. 2014 Nov 6;6(23):14508-13. doi: 10.1039/c4nr02455a. Nanoscale. 2014. PMID: 25347765

4

Fermi orbital self-interaction corrected electronic structure of molecules beyond local density approximation.

Hahn T, Liebing S, Kortus J, Pederson MR. Hahn T, et al. Among authors: kortus j. J Chem Phys. 2015 Dec 14;143(22):224104. doi: 10.1063/1.4936777. J Chem Phys. 2015. PMID: 26671355

5

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

Schwalbe S, Trepte K, Seifert G, Kortus J. Schwalbe S, et al. Among authors: kortus j. Phys Chem Chem Phys. 2016 Mar 21;18(11):8075-80. doi: 10.1039/c5cp07662e. Phys Chem Chem Phys. 2016. PMID: 26922864

6

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

Rühlig K, Abylaikhan A, Aliabadi A, Kataev V, Liebing S, Schwalbe S, Trepte K, Ludt C, Kortus J, Büchner B, Rüffer T, Lang H. Rühlig K, et al. Among authors: kortus j. Dalton Trans. 2017 Mar 21;46(12):3963-3979. doi: 10.1039/c6dt04556a. Dalton Trans. 2017. PMID: 28265607

7

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

Trepte K, Schaber J, Schwalbe S, Drache F, Senkovska I, Kaskel S, Kortus J, Brunner E, Seifert G. Trepte K, et al. Among authors: kortus j. Phys Chem Chem Phys. 2017 Apr 12;19(15):10020-10027. doi: 10.1039/c7cp00852j. Phys Chem Chem Phys. 2017. PMID: 28362453

8

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

Hahn T, Schwalbe S, Kortus J, Pederson MR. Hahn T, et al. Among authors: kortus j. J Chem Theory Comput. 2017 Dec 12;13(12):5823-5828. doi: 10.1021/acs.jctc.7b00604. Epub 2017 Nov 20. J Chem Theory Comput. 2017. PMID: 29083900

9

Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li-Kr.

Kao DY, Withanage K, Hahn T, Batool J, Kortus J, Jackson K. Kao DY, et al. Among authors: kortus j. J Chem Phys. 2017 Oct 28;147(16):164107. doi: 10.1063/1.4996498. J Chem Phys. 2017. PMID: 29096512

10

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

Trepte K , Schwalbe S , Schaber J , Krause S , Senkovska I , Kaskel S , Brunner E , Kortus J , Seifert G . Trepte K , et al. Among authors: kortus j. Phys Chem Chem Phys. 2018 Oct 3;20(38):25039-25043. doi: 10.1039/c8cp04025g. Phys Chem Chem Phys. 2018. PMID: 30246822

The resulting chemical shift isotherms were analyzed with a theoretical approach based on model systems (as proposed by K. Trepte, J. Schaber, S. Schwalbe, F. Drache, I. Senkovska, S. Kaskel, J. Kortus, E. Brunner and G. Seifert, Phys. Chem. Chem. Phys., 2017 …

The resulting chemical shift isotherms were analyzed with a theoretical approach based on model systems (as proposed by K. Trepte, J. …

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