Absorption Spectroscopy, Emissive Properties, and Ultrafast Intersystem Crossing Processes in Transition Metal Complexes: TD-DFT and Spin-Orbit Coupling

Understanding the microscopic origin of spin-forbidden radiative and non-radiative photophysics of transition metal complexes with reference to spin–orbit coupling.

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Metal and ligand hyperfine couplings in transition metal complexes: The effect of spin–orbit coupling as studied by coupled perturbed Kohn–Sham theory

The Journal of Chemical Physics ◽

10.1063/1.1540619 ◽

2003 ◽

Vol 118 (9) ◽

pp. 3939-3948 ◽

Cited By ~ 246

Author(s):

Frank Neese

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Hyperfine Couplings

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Linking the Character of the Metal–Ligand Bond to the Ligand NMR Shielding in Transition-Metal Complexes: NMR Contributions from Spin–Orbit Coupling

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00444 ◽

2017 ◽

Vol 13 (8) ◽

pp. 3586-3601 ◽

Cited By ~ 31

Author(s):

Jan Novotný ◽

Jan Vícha ◽

Pankaj L. Bora ◽

Michal Repisky ◽

Michal Straka ◽

...

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Metal Ligand ◽

Ligand Bond

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X-ray absorption spectroscopy studies of spin–orbit coupling in 5d transition metal oxides

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/24/5/055503 ◽

2012 ◽

Vol 24 (5) ◽

pp. 055503 ◽

Cited By ~ 11

Author(s):

Deok-Yong Cho ◽

Junghwan Park ◽

Jaejun Yu ◽

Je-Geun Park

Keyword(s):

Transition Metal ◽

Metal Oxides ◽

Absorption Spectroscopy ◽

Transition Metal Oxides ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

X Ray ◽

Spectroscopy Studies ◽

X Ray Absorption

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Magneto-optic effects of monolayer transition metal dichalcogenides induced by Rashba spin-orbit coupling

Journal of Magnetism and Magnetic Materials ◽

10.1016/j.jmmm.2020.167511 ◽

2021 ◽

Vol 521 ◽

pp. 167511

Author(s):

Yongtao Li ◽

Haixia Da

Keyword(s):

Transition Metal ◽

Transition Metal Dichalcogenides ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Rashba Spin ◽

Metal Dichalcogenides ◽

Magneto Optic

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Spin−Orbit Coupling and Intersystem Crossing in Conjugated Polymers: A Configuration Interaction Description

The Journal of Physical Chemistry A ◽

10.1021/jp010187w ◽

2001 ◽

Vol 105 (15) ◽

pp. 3899-3907 ◽

Cited By ~ 203

Author(s):

D. Beljonne ◽

Z. Shuai ◽

G. Pourtois ◽

J. L. Bredas

Keyword(s):

Conjugated Polymers ◽

Configuration Interaction ◽

Orbit Coupling ◽

Intersystem Crossing ◽

Spin Orbit Coupling ◽

Spin Orbit

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Theoretical studies of a three-band Hubbard model with a strong spin-orbit coupling for 5d transition metal oxide Sr2IrO4

Journal of Physics Conference Series ◽

10.1088/1742-6596/454/1/012068 ◽

2013 ◽

Vol 454 ◽

pp. 012068 ◽

Cited By ~ 1

Author(s):

Tomonori Shirakawa ◽

Hiroshi Watanabe ◽

Seiji Yunoki

Keyword(s):

Transition Metal ◽

Metal Oxide ◽

Hubbard Model ◽

Transition Metal Oxide ◽

Orbit Coupling ◽

Theoretical Studies ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Strong Spin

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Excited-states of a rhenium carbonyl diimine complex: solvation models, spin–orbit coupling, and vibrational sampling effects

Physical Chemistry Chemical Physics ◽

10.1039/c7cp05126c ◽

2017 ◽

Vol 19 (40) ◽

pp. 27240-27250 ◽

Cited By ~ 28

Author(s):

Sebastian Mai ◽

Hugo Gattuso ◽

Maria Fumanal ◽

Aurora Muñoz-Losa ◽

Antonio Monari ◽

...

Keyword(s):

Absorption Spectra ◽

Excited States ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Implicit Solvation ◽

Td Dft ◽

Rhenium Carbonyl ◽

Solvation Models ◽

P Absorption

Absorption spectra of [Re(CO)3(imidazole)(phenanthroline)]+ were computed using TD-DFT with QM/MM, frozen-density embedding, and implicit solvation models.

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