Zobrazeno 1 - 10
of 22
pro vyhledávání: '"Marefat Khah, Alireza"'
Autor:
Balasubramani, Sree Ganesh, Chen, Guo P., Coriani, Sonia, Diedenhofen, Michael, Frank, Marius S., Franzke, Yannick J., Furche, Filipp, Grotjahn, Robin, Harding, Michael E., Hättig, Christof, Hellweg, Arnim, Helmich-Paris, Benjamin, Holzer, Christof, Huniar, Uwe, Kaupp, Martin, Marefat Khah, Alireza, Karbalaei Khani, Sarah, Müller, Thomas, Mack, Fabian, Nguyen, Brian D.
Publikováno v:
Journal of Chemical Physics; 5/14/2020, Vol. 152 Issue 18, p1-36, 36p, 3 Color Photographs, 9 Diagrams, 11 Charts, 17 Graphs
Autor:
Marefat Khah, Alireza, Reinholdt, Peter, Olsen, Jógvan Magnus Haugaard, Kongsted, Jacob, Hattig, Christof
Publikováno v:
Marefat Khah, Reinholdt P, Olsen JMH, Kongsted J, Hattig C. Avoiding Electron Spill-Out in QM/MM Calculations on Excited States with Simple Pseudopotentials. Jo
Externí odkaz:
https://hdl.handle.net/10037/24368
Eine neue Implementierung der PE-ADC(2) Methode zur Berechnung von molekularen vertikalen Anregungsenergien in Lösung unter Verwendung des Post-SCF-Reaktionsfeldschemas wurde vorgestellt. Die analytischen Gradienten im angeregten Zustand wurden impl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c5f85168ad95924abeec3bd0badaa024
Autor:
Marefat Khah, Alireza, Reinholdt, Peter, Nuernberger, Patrick, Kongsted, Jacob, Hättig, Christof
Publikováno v:
Journal of Chemical Theory & Computation; 8/11/2020, Vol. 16 Issue 8, p5203-5211, 9p
Publikováno v:
Journal of Chemical Theory & Computation; 7/14/2020, Vol. 16 Issue 7, p4554-4564, 11p
Autor:
Marefat Khah, Alireza, Grimmelsmann, Lena, Knorr, Johannes, Nuernberger, Patrick, Hättig, Christof
Publikováno v:
Physical Chemistry Chemical Physics (PCCP); 11/28/2018, Vol. 20 Issue 44, p28075-28087, 13p
Publikováno v:
Physical Chemistry Chemical Physics (PCCP); 6/28/2018, Vol. 20 Issue 24, p16354-16363, 10p
Publikováno v:
Journal of Chemical Theory and Computation; September 2018, Vol. 14 Issue: 9 p4640-4650, 11p
Publikováno v:
Journal of Chemical Theory and Computation; August 2015, Vol. 11 Issue: 8 p3669-3678, 10p
Autor:
Marefat Khah A; Quantum Chemistry Group, Ruhr University of Bochum, D-44801 Bochum, Germany., Reinholdt P; Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, DK-5230 Odense, Denmark., Olsen JMH; Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, UiT The Arctic University of Norway, N-9037 Tromsø, Norway., Kongsted J; Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, DK-5230 Odense, Denmark., Hättig C; Quantum Chemistry Group, Ruhr University of Bochum, D-44801 Bochum, Germany.
Publikováno v:
Journal of chemical theory and computation [J Chem Theory Comput] 2020 Mar 10; Vol. 16 (3), pp. 1373-1381. Date of Electronic Publication: 2020 Feb 25.