Search Results - "Boggio‐Pasqua, Martial"

QUESTDB: A database of highly accurate excitation energies for the electronic structure community by Véril, Mickaël, Scemama, Anthony, Caffarel, Michel, Lipparini, Filippo, Boggio‐Pasqua, Martial, Jacquemin, Denis, Loos, Pierre‐François

“…We describe our efforts of the past few years to create a large set of more than 500 highly accurate vertical excitation energies of various natures (π → π*, n…”
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New Insights into the Redox Properties of Pyridinium Appended 1,2‐Dithienylcyclopentenes by Sicard, Lambert, Lafolet, Frederic, Boggio‐Pasqua, Martial, Bucher, Christophe, Royal, Guy, Cobo, Saioa

“…The optical and redox properties of a methyl pyridinium appended 1,2‐dithienylethene photochromic derivative have been thoroughly investigated. A complex…”
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Synthesis of Redox‐Active Photochromic Phenanthrene Derivatives by Chatir, Elarbi, Boggio‐Pasqua, Martial, Loiseau, Frederique, Philouze, Christian, Royal, Guy, Cobo, Saioa

“…A phenanthrene unit has been functionalized by several methylthiophene units in order to bring it a photochromic behavior. These compounds were characterized…”
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Early Relaxation Dynamics in the Photoswitchable Complex trans‐[RuCl(NO)(py)4]2 by Talotta, Francesco, Boggio‐Pasqua, Martial, González, Leticia

“…The design of photoswitchable transition metal complexes with tailored properties is one of the most important challenges in chemistry. Studies explaining the…”
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Excited state tracking during the relaxation of coordination compounds by Sanz García, Juan, Boggio‐Pasqua, Martial, Ciofini, Ilaria, Campetella, Marco

“…The ability to locate minima on electronic excited states (ESs) potential energy surfaces both in the case of bright and dark states is crucial for a full…”
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Dependency of the Dimethyldihydropyrene Photochromic Properties on the Number of Pyridinium Electron‐Withdrawing Groups by Lognon, Elise, Heitz, Marie‐Catherine, Bakkar, Assil, Cobo, Saioa, Loiseau, Frédérique, Saint‐Aman, Eric, Royal, Guy, Boggio‐Pasqua, Martial

“…Photochromic dimethyldihydropyrenes substituted with electron‐withdrawing pyridinium groups have shown an increase of photo‐induced ring‐opening efficiency and…”
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Photoswitching of the Fluorescent Protein asFP595: Mechanism, Proton Pathways, and Absorption Spectra by Schäfer, Lars V., Groenhof, Gerrit, Klingen, Astrid R., Ullmann, G. Matthias, Boggio-Pasqua, Martial, Robb, Michael A., Grubmüller, Helmut

“…Molecular light‐switch: Off–on switching of the fluorescence of the protein asFP595 involves a trans–cis isomerization. Mixed quantum/classical simulations…”
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Enantiomerization Pathway and Atropochiral Stability of the BINAP Ligand: A Density Functional Theory Study by Sanz García, Juan, Lepetit, Christine, Canac, Yves, Chauvin, Remi, Boggio-Pasqua, Martial

“…A theoretical study of the enantiomerization pathway of BINAP, the paradigm of atropochiral ligands in asymmetric organometallic catalysis, is reported…”
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CASPT2 Potential Energy Curves for NO Dissociation in a Ruthenium Nitrosyl Complex by Talotta, Francesco, González, Leticia, Boggio-Pasqua, Martial

“…Ruthenium nitrosyl complexes are fascinating photoactive compounds showing complex photoreactivity, such as N→O linkage photoisomerism and NO photorelease…”
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Fluorescence Modulation through the Inverted Energy Gap Law in Triply N─B←N-Containing Windmill-Shaped Triazines by Feng, Yi, Wang, Liangxuan, Gao, Hongcheng, Zhou, Jiadong, Stolte, Matthias, Qiu, Honglin, Liu, Linlin, Adebayo, Victor, Boggio-Pasqua, Martial, Würthner, Frank, Gierschner, Johannes, Xie, Zengqi

“…A series of windmill-shape heterocyclic molecules containing three N─B←N units, TBN and its derivatives, with quasi-planar C3 symmetric backbone, are…”
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Relaxation Dynamics in Photoexcited Chiral Molecules Studied by Time-Resolved Photoelectron Circular Dichroism: Toward Chiral Femtochemistry by Comby, Antoine, Beaulieu, Samuel, Boggio-Pasqua, Martial, Descamps, Dominique, Légaré, Francois, Nahon, Laurent, Petit, Stéphane, Pons, Bernard, Fabre, Baptiste, Mairesse, Yann, Blanchet, Valérie

“…Unravelling the main initial dynamics responsible for chiral recognition is a key step in the understanding of many biological processes. However, this…”
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Synthesis of a Negative Photochrome with High Switching Quantum Yields and Capable of Singlet‐Oxygen Production and Storage by Ziani, Zakaria, Loiseau, Frédérique, Lognon, Elise, Boggio‐Pasqua, Martial, Philouze, Christian, Cobo, Saioa, Royal, Guy

“…A dimethyldihydropyrene (DHP) photochromic unit has been functionalized by donor (triphenylamine group) and acceptor (methylpyridinium) substituents. This…”
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Linkage Photoisomerization Mechanism in a Photochromic Ruthenium Nitrosyl Complex: New Insights from an MS-CASPT2 Study by Talotta, Francesco, Heully, Jean-Louis, Alary, Fabienne, Dixon, Isabelle M, González, Leticia, Boggio-Pasqua, Martial

“…The N → O linkage photoisomerization mechanism in a ruthenium nitrosyl complex, [RuCl­(NO)­(py)4]2+, for which a quasicomplete photoconversion between the…”
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Controlling the Photoreactivity of the Photoactive Yellow Protein Chromophore by Substituting at the p-Coumaric Acid Group by Boggio-Pasqua, Martial, Groenhof, Gerrit

“…We have performed ab initio CASSCF, CASPT2, and EOM-CCSD calculations on doubly deprotonated p-coumaric acid (pCA2−), the chromophore precursor of the…”
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Multistep Photochemical Reactions of Polypyridine-Based Ruthenium Nitrosyl Complexes in Dimethylsulfoxide by Marchenko, Nataliia, Lacroix, Pascal G, Bukhanko, Valerii, Tassé, Marine, Duhayon, Carine, Boggio-Pasqua, Martial, Malfant, Isabelle

“…The photorelease of nitric oxide (NO·) has been investigated in dimethylsulfoxide (DMSO) on two compounds of formula [Ru(R-tpy)(bpy)(NO)](PF ) , in which bpy…”
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Giant Ising-Type Magnetic Anisotropy in Trigonal Bipyramidal Ni(II) Complexes: Experiment and Theory by Ruamps, Renaud, Maurice, Rémi, Batchelor, Luke, Boggio-Pasqua, Martial, Guillot, Régis, Barra, Anne Laure, Liu, Junjie, Bendeif, El-Eulmi, Pillet, Sébastien, Hill, Stephen, Mallah, Talal, Guihéry, Nathalie

“…This paper reports the experimental and theoretical investigations of two trigonal bipyramidal Ni(II) complexes, [Ni(Me6tren)Cl](ClO4) (1) and…”
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A Multi-Addressable Switch Based on the Dimethyldihydropyrene Photochrome with Remarkable Proton-Triggered Photo-opening Efficiency by Roldan, Diego, Cobo, Saioa, Lafolet, Frédéric, Vilà, Neus, Bochot, Constance, Bucher, Christophe, Saint-Aman, Eric, Boggio-Pasqua, Martial, Garavelli, Marco, Royal, Guy

“…A series of photochromic derivatives based on the trans‐10b,10c‐dimethyl‐10b,10c‐dihydropyrene (DHP, “closed form”) skeleton has been synthesized and their…”
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Transient metal-centered states mediate isomerization of a photochromic ruthenium-sulfoxide complex by Cordones, Amy A., Lee, Jae Hyuk, Hong, Kiryong, Cho, Hana, Garg, Komal, Boggio-Pasqua, Martial, Rack, Jeffrey J., Huse, Nils, Schoenlein, Robert W., Kim, Tae Kyu

“…Ultrafast isomerization reactions underpin many processes in (bio)chemical systems and molecular materials. Understanding the coupled evolution of atomic and…”
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All Visible Light Switch Based on the Dimethyldihydropyrene Photochromic Core by Jacquet, Margot, Uriarte, Lucas M, Lafolet, Frédéric, Boggio-Pasqua, Martial, Sliwa, Michel, Loiseau, Frédérique, Saint-Aman, Eric, Cobo, Saioa, Royal, Guy

“…Two photoswitchable compounds that can operate under visible light irradiation are prepared and investigated using spectroscopic and computational studies…”
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Using Density Functional Theory Based Methods to Investigate the Photophysics of Polycyclic Aromatic Hydrocarbon Radical Cations: A Benchmark Study on Naphthalene, Pyrene and Perylene Cations by Boggio‐Pasqua, Martial, Bearpark, Michael J.

“…Unrestricted DFT (UDFT), time‐dependent DFT (TDDFT) and spin‐flip TDDFT (SF‐TDDFT) were used to investigate the potential energy surfaces of the ground and…”
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