Interpretation of electronic and magnetic circular dichroism spectra using complete operator matrices (eZ, L7, .DELTA.x) and their application to evaluate semiempirical LCAO-MO state functions of large transition metal complexes

Autor: A. F. Schreiner, P. J. Hauser, R. S. Evans, T. C. Caves

Publikováno v: Inorganic Chemistry. 14:163-170

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::072debc71e7743a4ba8e74d7126144df
https://doi.org/10.1021/ic50143a036

Perturbed Hartree–Fock Theory. I. Diagrammatic Double‐Perturbation Analysis

Autor: Martin Karplus, T. C. Caves

Publikováno v: The Journal of Chemical Physics. 50:3649-3661

The coupled Hartree–Fock scheme, for calculating atomic and molecular properties which are second order in some perturbing field, is studied with the help of a double‐perturbation expansion and diagrammatic techniques. The double‐perturbation e

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a9d64b0fb53540a8c71a35989b7c2e29
https://doi.org/10.1063/1.1671609

Alchemical geometry relaxation.

Autor: Domenichini, Giorgio, von Lilienfeld, O. Anatole

Publikováno v: Journal of Chemical Physics; 5/14/2022, Vol. 156 Issue 18, p1-13, 13p

Snapshotting quantum dynamics at multiple time points.

Autor: Wang P; Beijing Academy of Quantum Information Sciences, Beijing, China.; State Key Laboratory of Low Dimensional Quantum Physics, Department of Physics, Tsinghua University, Beijing, China., Kwon H; Korea Institute for Advanced Study, Seoul, Korea. hjkwon@kias.re.kr., Luan CY; State Key Laboratory of Low Dimensional Quantum Physics, Department of Physics, Tsinghua University, Beijing, China.; Institute for Quantum Science and Technology, College of Science, National University of Defense Technology, Changsha, China.; Hunan Key Laboratory of Mechanism and Technology of Quantum Information, Changsha, China., Chen W; State Key Laboratory of Low Dimensional Quantum Physics, Department of Physics, Tsinghua University, Beijing, China., Qiao M; State Key Laboratory of Low Dimensional Quantum Physics, Department of Physics, Tsinghua University, Beijing, China., Zhou Z; State Key Laboratory of Low Dimensional Quantum Physics, Department of Physics, Tsinghua University, Beijing, China., Wang K; State Key Laboratory of Low Dimensional Quantum Physics, Department of Physics, Tsinghua University, Beijing, China., Kim MS; Korea Institute for Advanced Study, Seoul, Korea. m.kim@imperial.ac.uk.; Blackett Laboratory, Imperial College London, London, United Kingdom. m.kim@imperial.ac.uk., Kim K; Beijing Academy of Quantum Information Sciences, Beijing, China. kimkihwan@mail.tsinghua.edu.cn.; State Key Laboratory of Low Dimensional Quantum Physics, Department of Physics, Tsinghua University, Beijing, China. kimkihwan@mail.tsinghua.edu.cn.; Hefei National Laboratory, Hefei, P. R. China. kimkihwan@mail.tsinghua.edu.cn.; Frontier Science Center for Quantum Information, Beijing, China. kimkihwan@mail.tsinghua.edu.cn.

Publikováno v: Nature communications [Nat Commun] 2024 Oct 16; Vol. 15 (1), pp. 8900. Date of Electronic Publication: 2024 Oct 16.

Design of zinc porphyrin‐perylene diimide donor‐bridge‐acceptor chromophores for large second‐order nonlinear optical response: A theoretical exploration.

Autor: Hu, Zhubin¹, Sun, Zhenrong^1,2 zrsun@phy.ecnu.edu.cn, Sun, Haitao^1,2 htsun@phy.ecnu.edu.cn

Publikováno v: International Journal of Quantum Chemistry. May2018, Vol. 118 Issue 10, p1-1. 10p.