Matches in SemOpenAlex for { <https://semopenalex.org/work/W780563202> ?p ?o ?g. }
- W780563202 endingPage "413" @default.
- W780563202 startingPage "377" @default.
- W780563202 abstract "Absorption spectroscopy, emissive properties, and ultrafast intersystem crossing processes in transition metal complexes are discussed in the light of recent developments in time-dependent density functional theory (TD-DFT), spin-orbit coupling (SOC) effects, and non-adiabatic excited states dynamics. Methodological highlights focus on spin-orbit and vibronic couplings and on the recent strategies available for simulating ultra-fast intersystem crossings (ISC).The role of SOC in the absorption spectroscopy of third-row transition metal complexes is illustrated by two cases studies, namely Ir(III) phenyl pyridine and Re(I) carbonyl bipyridine complexes.The problem of luminescence decay in third-row transition metal complexes handled by TD-DFT linear and quadratic response theories including SOC is exemplified by three studies: (1) the phosphorescence of Ir(III) complexes from the lowest triplet state; (2) the emissive properties of square planar Pt(II) complexes with bidentate and terdentate ligands characterized by low-lying metal-to-ligand-charge-transfer (MLCT) and metal-centered (MC) states; and (3) the ultra-fast luminescence decay of Re(I) carbonyl bipyridine halides via low-lying singlet and triplet charge transfer states delocalized over the bipyridine and the halide ligands.Ultrafast ISC occurring in spin crossover [Fe (bpy)3]2+, in [Ru (bpy)3]2+, and [Re (Br)(CO)3(bpy] complexes are deciphered thanks to recent developments based on various approaches, namely non-radiative rate theory within the Condon approximation, non-adiabatic surface hopping molecular dynamics, and quantum wave packet dynamics propagation." @default.
- W780563202 created "2016-06-24" @default.
- W780563202 creator A5087683379 @default.
- W780563202 date "2015-01-01" @default.
- W780563202 modified "2023-09-30" @default.
- W780563202 title "Absorption Spectroscopy, Emissive Properties, and Ultrafast Intersystem Crossing Processes in Transition Metal Complexes: TD-DFT and Spin-Orbit Coupling" @default.
- W780563202 cites W1524002471 @default.
- W780563202 cites W1601059769 @default.
- W780563202 cites W1664937532 @default.
- W780563202 cites W1967669858 @default.
- W780563202 cites W1968455808 @default.
- W780563202 cites W1970040702 @default.
- W780563202 cites W1971274408 @default.
- W780563202 cites W1971666172 @default.
- W780563202 cites W1973385516 @default.
- W780563202 cites W1973454385 @default.
- W780563202 cites W1973492031 @default.
- W780563202 cites W1974422675 @default.
- W780563202 cites W1974481287 @default.
- W780563202 cites W1974481418 @default.
- W780563202 cites W1978776059 @default.
- W780563202 cites W1979102452 @default.
- W780563202 cites W1984944287 @default.
- W780563202 cites W1985058208 @default.
- W780563202 cites W1988996307 @default.
- W780563202 cites W1989834263 @default.
- W780563202 cites W1991975359 @default.
- W780563202 cites W1993250417 @default.
- W780563202 cites W1996947152 @default.
- W780563202 cites W1997041494 @default.
- W780563202 cites W1997172906 @default.
- W780563202 cites W1997976025 @default.
- W780563202 cites W1998126383 @default.
- W780563202 cites W1998176792 @default.
- W780563202 cites W2001305984 @default.
- W780563202 cites W2005306514 @default.
- W780563202 cites W2008103584 @default.
- W780563202 cites W2012114777 @default.
- W780563202 cites W2017479175 @default.
- W780563202 cites W2017908410 @default.
- W780563202 cites W2020973957 @default.
- W780563202 cites W2023071471 @default.
- W780563202 cites W2024035443 @default.
- W780563202 cites W2024361553 @default.
- W780563202 cites W2024416183 @default.
- W780563202 cites W2025482027 @default.
- W780563202 cites W2026262468 @default.
- W780563202 cites W2027035378 @default.
- W780563202 cites W2028260311 @default.
- W780563202 cites W2028723947 @default.
- W780563202 cites W2029353119 @default.
- W780563202 cites W2030380628 @default.
- W780563202 cites W2030561179 @default.
- W780563202 cites W2032397761 @default.
- W780563202 cites W2033722522 @default.
- W780563202 cites W2034596911 @default.
- W780563202 cites W2037621685 @default.
- W780563202 cites W2038754172 @default.
- W780563202 cites W2047402689 @default.
- W780563202 cites W2049642225 @default.
- W780563202 cites W2050056663 @default.
- W780563202 cites W2052312990 @default.
- W780563202 cites W2054063571 @default.
- W780563202 cites W2059221502 @default.
- W780563202 cites W2059481458 @default.
- W780563202 cites W2061806285 @default.
- W780563202 cites W2065330526 @default.
- W780563202 cites W2066053481 @default.
- W780563202 cites W2067234809 @default.
- W780563202 cites W2068342351 @default.
- W780563202 cites W2068920655 @default.
- W780563202 cites W2073010728 @default.
- W780563202 cites W2074031909 @default.
- W780563202 cites W2074249999 @default.
- W780563202 cites W2074845639 @default.
- W780563202 cites W2076060557 @default.
- W780563202 cites W2076316855 @default.
- W780563202 cites W2076638366 @default.
- W780563202 cites W2078456489 @default.
- W780563202 cites W2080918970 @default.
- W780563202 cites W2081270947 @default.
- W780563202 cites W2085385424 @default.
- W780563202 cites W2086880887 @default.
- W780563202 cites W2087629112 @default.
- W780563202 cites W2088702113 @default.
- W780563202 cites W2088704174 @default.
- W780563202 cites W2090997795 @default.
- W780563202 cites W2092332197 @default.
- W780563202 cites W2093242939 @default.
- W780563202 cites W2093810178 @default.
- W780563202 cites W2095374362 @default.
- W780563202 cites W2095747999 @default.
- W780563202 cites W2095814720 @default.
- W780563202 cites W2099289509 @default.
- W780563202 cites W2103400998 @default.
- W780563202 cites W2103988639 @default.
- W780563202 cites W2112145363 @default.
- W780563202 cites W2116682481 @default.