Hahn T - Search Results

1

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

Schwalbe S, Hahn T, Liebing S, Trepte K, Kortus J. Schwalbe S, et al. Among authors: hahn t. J Comput Chem. 2018 Nov 5;39(29):2463-2471. doi: 10.1002/jcc.25586. Epub 2018 Oct 11. J Comput Chem. 2018. PMID: 30306597

2

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

Hahn T, Schwalbe S, Kortus J, Pederson MR. Hahn T, et al. 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

3

Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction.

Trepte K, Schwalbe S, Hahn T, Kortus J, Kao DY, Yamamoto Y, Baruah T, Zope RR, Withanage KPK, Peralta JE, Jackson KA. Trepte K, et al. Among authors: hahn t. J Comput Chem. 2019 Mar 5;40(6):820-825. doi: 10.1002/jcc.25767. Epub 2018 Dec 27. J Comput Chem. 2019. PMID: 30589095

4

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

Shahi C, Bhattarai P, Wagle K, Santra B, Schwalbe S, Hahn T, Kortus J, Jackson KA, Peralta JE, Trepte K, Lehtola S, Nepal NK, Myneni H, Neupane B, Adhikari S, Ruzsinszky A, Yamamoto Y, Baruah T, Zope RR, Perdew JP. Shahi C, et al. Among authors: hahn t. J Chem Phys. 2019 May 7;150(17):174102. doi: 10.1063/1.5087065. J Chem Phys. 2019. PMID: 31067878

5

Interpretation and Automatic Generation of Fermi-Orbital Descriptors.

Schwalbe S, Trepte K, Fiedler L, Johnson AI, Kraus J, Hahn T, Peralta JE, Jackson KA, Kortus J. Schwalbe S, et al. Among authors: hahn t. J Comput Chem. 2019 Dec 15;40(32):2843-2857. doi: 10.1002/jcc.26062. Epub 2019 Sep 10. J Comput Chem. 2019. PMID: 31503364

6

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. J Chem Phys. 2015 Dec 14;143(22):224104. doi: 10.1063/1.4936777. J Chem Phys. 2015. PMID: 26671355

7

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: hahn t. J Chem Phys. 2017 Oct 28;147(16):164107. doi: 10.1063/1.4996498. J Chem Phys. 2017. PMID: 29096512

8

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

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

9

Electronic structure and transport properties of coupled CdS/ZnSe quantum dots.

Liebing S, Hahn T, Kortus J, Das B, Chakraborty A, Dasgupta I. Liebing S, et al. Among authors: hahn t. J Phys Condens Matter. 2021 Jan 12;33(12). doi: 10.1088/1361-648X/abd5f6. J Phys Condens Matter. 2021. PMID: 33352534

10

Electronic structure, transport, and collective effects in molecular layered systems.

Hahn T, Ludwig T, Timm C, Kortus J. Hahn T, et al. Beilstein J Nanotechnol. 2017 Oct 6;8:2094-2105. doi: 10.3762/bjnano.8.209. eCollection 2017. Beilstein J Nanotechnol. 2017. PMID: 29090111 Free PMC article.

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