Suchergebnisse - "Daniel, Chantal"

Spin-Vibronic Mechanism for Intersystem Crossing von Penfold, Thomas J, Gindensperger, Etienne, Daniel, Chantal, Marian, Christel M

“… Intersystem crossing (ISC), formally forbidden within nonrelativistic quantum theory, is the mechanism by which a molecule changes its spin state. It plays an …”
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Quantitative wave function analysis for excited states of transition metal complexes von Mai, Sebastian, Plasser, Felix, Dorn, Johann, Fumanal, Maria, Daniel, Chantal, González, Leticia

“… [Display omitted] •Automatic, quantitative analysis of excited states without orbital visualization.•Analysis of spin–orbit-mixed states.•Ab initio …”
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Towards Optimized Photoluminescent Copper(I) Phenanthroline-Functionalized Complexes: Control of the Photophysics by Symmetry-Breaking and Spin–Orbit Coupling von Gourlaouen, Christophe, Daniel, Chantal

“… The electronic and structural alterations induced by the functionalization of the 1,10-phenanthroline (phen) ligand in [Cu(I) (phen-R2)2]+ complexes (R=H, CH3, …”
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Structural and Optical Properties of Metal-Nitrosyl Complexes von Daniel, Chantal, Gourlaouen, Christophe

“… The electronic, structural and optical properties (including Spin–Orbit Coupling) of metal nitrosyl complexes [M(CN)5(NO)]2− (M = Fe, Ru or Os) are …”
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Ultrafast Excited-State Decays in [Re(CO) 3 (N,N)(L)] n+ : Nonadiabatic Quantum Dynamics von Fumanal, Maria, Gindensperger, Etienne, Daniel, Chantal

“… The ultrafast luminescent decay of [Re(CO) (phen)(im)] , representative of Re(I) carbonyl α-diimine photosensitizers, is investigated by means of wavepacket …”
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Substituent effects on the photophysical properties of 2,9‐substituted phenanthroline copper(I) complexes: a theoretical investigation von Gourlaouen, Christophe, Hamano, Ai, Takano, Keiko, Daniel, Chantal

“… The electronic and nuclear structures of a series of [Cu(2,9‐(X)2‐phen)2]+ copper(I) complexes (phen=1,10‐phenanthroline; X=H, F, Cl, Br, I, Me, CN) in their …”
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Theoretical spectroscopy for unraveling the intensity mechanism of the optical and photoluminescent spectra of chiral Re(I) transition metal complexes von Shafei, Rami, Hamano, Ai, Gourlaouen, Christophe, Maganas, Dimitrios, Takano, Keiko, Daniel, Chantal, Neese, Frank

“… In this work, we present a computational study that is able to predict the optical absorption and photoluminescent properties of the chiral Re(I) family of …”
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Exploring the Mechanism of Ultrafast Intersystem Crossing in Rhenium(I) Carbonyl Bipyridine Halide Complexes: Key Vibrational Modes and Spin-Vibronic Quantum Dynamics von Harabuchi, Yu, Eng, Julien, Gindensperger, Etienne, Taketsugu, Tetsuya, Maeda, Satoshi, Daniel, Chantal

“… The mechanism of ultrafast intersystem crossing in rhenium(I) carbonyl bipyridine halide complexes Re(X)(CO)3(bpy) (X = Cl, Br, I) is studied by exploring the …”
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Excited‐State Reactivity of [Mn(im)(CO)3(phen)]+: A Structural Exploration von Fumanal, Maria, Harabuchi, Yu, Gindensperger, Etienne, Maeda, Satoshi, Daniel, Chantal

“… The electronic excited state reactivity of [Mn(im)(CO)3(phen)]+ (phen = 1,10‐phenanthroline; im = imidazole) ranging between 420 and 330 nm have been analyzed …”
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Quantum chemical interpretation of ultrafast luminescence decay and intersystem crossings in rhenium(I) carbonyl bipyridine complexes von Gourlaouen, Christophe, Eng, Julien, Otsuka, Miho, Gindensperger, Etienne, Daniel, Chantal

“… Ultrafast luminescence decay and intersystem crossing processes through the seven low-lying singlet and triplet excited states of [Re (X)(CO)3(bpy)] (X = Cl, …”
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Photophysical Properties of Ruthenium(II) Polypyridyl DNA Intercalators: Effects of the Molecular Surroundings Investigated by Theory von Véry, Thibaut, Ambrosek, David, Otsuka, Miho, Gourlaouen, Christophe, Assfeld, Xavier, Monari, Antonio, Daniel, Chantal

“… The environmental effects on the structural and photophysical properties of [Ru(L)2(dppz)]2+ complexes (L=bpy=2,2′‐bipyridine, phen=1,10‐phenanthroline, …”
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Intriguing Effects of Halogen Substitution on the Photophysical Properties of 2,9-(Bis)halo-Substituted Phenanthrolinecopper(I) Complexes von Brown-Xu, Samantha, Fumanal, Maria, Gourlaouen, Christophe, Gimeno, Lea, Quatela, Alessia, Thobie-Gautier, Christine, Blart, Errol, Planchat, Aurélien, Riobé, François, Monnereau, Cyrille, Chen, Lin X, Daniel, Chantal, Pellegrin, Yann

“… Three new copper(I) complexes [Cu(L ) ] (PF ) (where L stands for 2,9-dihalo-1,10-phenanthroline and X = Cl, Br, and I) have been synthesized in order to study …”
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Relativistic effects in spectroscopy and photophysics of heavy-metal complexes illustrated by spin–orbit calculations of [Re(imidazole)(CO) 3(phen)] von Baková, Radka, Chergui, Majed, Daniel, Chantal, Vlček, Antonín, Záliš, Stanislav

“… Spin–orbit coupling (SOC) is an essential factor in photophysics of heavy transition metal complexes. By enabling efficient population of the lowest triplet …”
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Inorganic photoisomerization: the case study of rhenium(I) complexes von Kayanuma, Megumi, Gindensperger, Etienne, Daniel, Chantal

“… The mechanism of photoisomerization of stilbene-like ligands coordinated to rhenium polypyridine or α-diimine carbonyls is deciphered in the light of recent …”
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Mechanism of visible-light photoisomerization of a rhenium(I) carbonyl-diimine complex von Gindensperger, Etienne, Köppel, Horst, Daniel, Chantal

“… The mechanism of photoisomerization of a Re(I) carbonyl-diimine complex under visible-light irradiation is deciphered by means of ab initio calculations. By …”
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Photophysics of isomerizable Re(I) complexes: A theoretical analysis von Kayanuma, Megumi, Daniel, Chantal, Köppel, Horst, Gindensperger, Etienne

“… A theoretical exploration of the trans–cis photoisomerization of the 4-styrylpyridine (stpy) and 1,2-bis(4-pyridyl)ethylene (bpe) ligands L in [Re(CO) …”
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Spin-orbit treatment of UV-vis absorption spectra and photophysics of rhenium(I) carbonyl-bipyridine complexes: MS-CASPT2 and TD-DFT analysis von Heydová, Radka, Gindensperger, Etienne, Romano, Roberta, Sýkora, Jan, Vlček, Jr, Antonín, Záliš, Stanislav, Daniel, Chantal

“… The lowest-lying spectral transitions in [ReX(CO)(3)(bpy)] (X = Cl, Br, I; bpy = 2,2'-bipyridine) complexes were calculated by means of spin-orbit …”
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Ultrafast processes: coordination chemistry and quantum theory von Daniel, Chantal

“… Coordination compounds, characterized by fascinating and tunable electronic properties, are capable of binding easily to proteins, polymers, wires and DNA …”
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Photochemistry and photophysics of transition metal complexes: Quantum chemistry von Daniel, Chantal

“… The results of recent applications provide an illustration of the role of spin–orbit coupling and environment effects in the photochemistry and photophysics of …”
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Spectroscopy of Ru(II) polypyridyl complexes used as intercalators in DNA: Towards a theoretical study of the light switch effect von Atsumi, Michiko, González, Leticia, Daniel, Chantal

“… The absorption spectroscopy of [Ru(phen) 2dppz] 2+ and [Ru(tap) 2dppz] 2+ (phen = 1,10-phenanthroline, tap = 1,4,5,8-tetraazaphenanthrene; dppz = …”
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