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	Pour les 78 documents Envoyer sur ORCID RSS ATOM Exporter BibTeX XML-TEI CSV RTF EndNote PDF HTML Export avancé	Page : Page précédente 1 2 3 Page suivante	triés par Pertinence Auteur A→Z Auteur Z→A Titre A→Z Titre Z→A Date de publication croissante Date de publication décroissante Date de dépôt croissante Date de dépôt décroissante

		Theoretical investigation on the photophysical properties of model ruthenium complexes with diazabutadiene ligands [Ru(bpy)(3-x)(dab)(x)](2+) (x = 1-3). Thomas Guillon , Martial Boggio-Pasqua , Fabienne Alary , Jean-Louis Heully , Emilie Lebon Tailhades , et al. Inorganic Chemistry, 2010, 49 (19), pp.8862-72. ⟨10.1021/ic1009863⟩ Article dans une revue hal-00834690v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Efficient Photoswitch System Combining a Dimethyldihydropyrene Pyridinium Core and Ruthenium(II) Bis-Terpyridine Entities Margot Jacquet , Frédéric Lafolet , Saioa Cobo , Frédérique Loiseau , Assil Bakkar , et al. Inorganic Chemistry, 2017, 56 (8), pp.4357-4368. ⟨10.1021/acs.inorgchem.6b02861⟩ Article dans une revue hal-01527298v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Computer Simulations of Photobiological Processes: The Effect of the Protein Environment Gerrit Groenhof , Martial Boggio-Pasqua , Lars V. Schäfer , Michael A. Robb John R. Sabin and Erkki Brändas. Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods, Elsevier, pp.181-212, 2010, Advances in Quantum Chemistry, 978-0-12-380898-1. ⟨10.1016/S0065-3276(10)59006-3⟩ Chapitre d'ouvrage hal-00838014v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Controlling the Photoreactivity of the Photoactive Yellow Protein Chromophore by Substituting at the p-Coumaric Acid Group Martial Boggio-Pasqua , Gerrit Groenhof Journal of Physical Chemistry B, 2011, 115 (21), pp.7021-7028. ⟨10.1021/jp108977x⟩ Article dans une revue hal-00837991v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Assessing the Performances of CASPT2 and NEVPT2 for Vertical Excitation Energies Rudraditya Sarkar , Pierre-Francois Loos , Martial Boggio-Pasqua , Denis Jacquemin Journal of Chemical Theory and Computation, 2022, 18 (4), pp.2418-2436. ⟨10.1021/acs.jctc.1c01197⟩ Article dans une revue hal-03462586v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Quantum-Chemistry Study of the Photophysical Properties of 4-Thiouracil and Comparisons with 2-Thiouracil Miriam Navarrete-Miguel , Angelo Giussani , Mercedes Pozuelo-Rubio , Martial Boggio-Pasqua , Antonio Carlos Borin , et al. Journal of Physical Chemistry A, 2024, 128 (12), pp.2273-2285. ⟨10.1021/acs.jpca.3c06310⟩ Article dans une revue hal-04542328v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Dependency of the Dimethyldihydropyrene Photochromic Properties on the Number of Pyridinium Electron‐Withdrawing Groups Elise Lognon , Marie-Catherine Heitz , Assil Bakkar , Saioa Cobo , Frédérique Loiseau , et al. ChemPhysChem, 2020, 21 (14), pp.1571-1577. ⟨10.1002/cphc.202000304⟩ Article dans une revue hal-03011523v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		CASPT2 Potential Energy Curves for NO Dissociation in a Ruthenium Nitrosyl Complex Francesco Talotta , Leticia González , Martial Boggio-Pasqua Molecules, 2020, 25 (11), pp.2613. ⟨10.3390/molecules25112613⟩ Article dans une revue hal-02954510v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Steering the excited state dynamics of a photoactive yellow protein chromophore analogue with external electric fields Fabian Knoch , Dmitry Morozov , Martial Boggio-Pasqua , Gerrit Groenhof Computational and Theoretical Chemistry, 2014, 1040-1041, pp.120-125. ⟨10.1016/j.comptc.2014.04.005⟩ Article dans une revue hal-01010260v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes? Juan Sanz Garcia , Fabienne Alary , Martial Boggio-Pasqua , Isabelle M. Dixon , Jean-Louis Heully Journal of Molecular Modeling, 2016, 22 (11), pp.284. ⟨10.1007/s00894-016-3138-2⟩ Article dans une revue hal-01396525v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Linkage Photoisomerization Mechanism in a Photochromic Ruthenium Nitrosyl Complex: New Insights from an MS-CASPT2 Study Francesco Talotta , Jean-Louis Heully , Fabienne Alary , Isabelle M. Dixon , Leticia González , et al. Journal of Chemical Theory and Computation, 2017, 13 (12), pp.6120-6130. ⟨10.1021/acs.jctc.7b00982⟩ Article dans une revue hal-01684087v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		A computational strategy for geometry optimization of ionic and covalent excited states, applied to butadiene and hexatriene Martial Boggio-Pasqua , Michael J. Bearpark , Michael Klene , Michael A. Robb Journal of Chemical Physics, 2004, 120, pp.7849-7860. ⟨10.1063/1.1690756⟩ Article dans une revue hal-02465986v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		The role of the synthetic chromophore of GFP in generating polymorphism-dependent on/off photoluminescence Chantal Carayon , Christiane André-Barrès , Nadine Leygue , Nathalie Merceron-Saffon , Martial Boggio-Pasqua , et al. Dyes and Pigments, 2021, 187, pp.109119. ⟨10.1016/j.dyepig.2020.109119⟩ Article dans une revue hal-03178161v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments Rudraditya Sarkar , Martial Boggio-Pasqua , Pierre-Francois Loos , Denis Jacquemin Journal of Chemical Theory and Computation, 2021, 17 (2), pp.1117-1132. ⟨10.1021/acs.jctc.0c01228⟩ Article dans une revue hal-03030825v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals Pierre-Francois Loos , Anthony Scemama , Martial Boggio-Pasqua , Denis Jacquemin Journal of Chemical Theory and Computation, 2020, 16 (6), pp.3720-3736. ⟨10.1021/acs.jctc.0c00227⟩ Article dans une revue hal-03011529v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Photochemical reactions in biological systems: probing the effect of the environment by means of hybrid quantum chemistry/molecular mechanics simulations. Martial Boggio-Pasqua , Carl F. Burmeister , Michael A. Robb , Gerrit Groenhof Physical Chemistry Chemical Physics, 2012, 14 (22), pp.7912-28. ⟨10.1039/c2cp23628a⟩ Article dans une revue hal-00837971v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Multistep Photochemical Reactions of Polypyridine-Based Ruthenium Nitrosyl Complexes in Dimethylsulfoxide Nataliia Marchenko , Pascal G. Lacroix , Valerii Bukhanko , Marine Tassé , Carine Guyard-Duhayon , et al. Molecules, 2020, 25 (9), pp.2205. ⟨10.3390/molecules25092205⟩ Article dans une revue hal-02611130v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Can a functionalized phosphine ligand promote room temperature luminescence of the [Ru(bpy)(tpy)]2+ core? Emilie Lebon Tailhades , Stéphanie Bastin , Pierre Sutra , Laure Vendier , Rémi E. Piau , et al. Chemical Communications, 2012, 48 (5), pp.741-3. ⟨10.1039/c1cc15737j⟩ Article dans une revue hal-00832349v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		The (N4C2)2- Donor Set as Promising Motif for Bis(tridentate) Iron(II) Photoactive Compounds Isabelle M. Dixon , Fabienne Alary , Martial Boggio-Pasqua , Jean-Louis Heully Inorganic Chemistry, 2013, 52 (23), pp.13369-13374. ⟨10.1021/ic402453p⟩ Article dans une revue hal-00913203v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		A roaming wavepacket in the dynamics of electronically excited 2-hydroxypyridine. L. Poisson , Dhananjay Nandi , Benoît Soep , Majdi Hochlaf , Martial Boggio-Pasqua , et al. Physical Chemistry Chemical Physics, 2014, 16 (2), pp.581-7. ⟨10.1039/c3cp52923a⟩ Article dans une revue hal-00915277v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Reference Vertical Excitation Energies for Transition Metal Compounds Denis Jacquemin , Fábris Kossoski , Franck Gam , Martial Boggio-Pasqua , Pierre-François Loos Journal of Chemical Theory and Computation, 2023, 19 (23), pp.8782-8800. ⟨10.1021/acs.jctc.3c01080⟩ Article dans une revue hal-04224542v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Reference Energies for Cyclobutadiene: Automerization and Excited States Enzo Monino , Martial Boggio-Pasqua , Anthony Scemama , Denis Jacquemin , Pierre-Francois Loos Journal of Physical Chemistry A, 2022, 126 (28), pp.4664-4679. ⟨10.1021/acs.jpca.2c02480⟩ Article dans une revue hal-03638102v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Etude théorique de la réaction C+CH Martial Boggio-Pasqua Chimie théorique et/ou physique. Université de Bordeaux 1, 1999. Français. ⟨NNT : ⟩ Thèse tel-01235384v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Relaxation Dynamics in Photoexcited Chiral Molecules Studied by Time-Resolved Photoelectron Circular Dichroism: Toward Chiral Femtochemistry Antoine Comby , Samuel Beaulieu , Martial Boggio-Pasqua , Dominique Descamps , Francois Légaré , et al. Journal of Physical Chemistry Letters, 2016, 7 (21), pp.4514 - 4519. ⟨10.1021/acs.jpclett.6b02065⟩ Article dans une revue hal-01395562v2	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Pivotal Role of a Pentacoordinate 3MC State on the Photocleavage Efficiency of a Thioether Ligand in Ruthenium(II) Complexes: A Theoretical Mechanistic Study Adrien J. Göttle , Fabienne Alary , Martial Boggio-Pasqua , Isabelle M. Dixon , Jean-Louis Heully , et al. Inorganic Chemistry, 2016, 55 (9), pp.4448-4456. ⟨10.1021/acs.inorgchem.6b00268⟩ Article dans une revue hal-01327047v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Electronic Excited States and UV–Vis Absorption Spectra of the Dihydropyrene/Cyclophanediene Photochromic Couple: a Theoretical Investigation Rudraditya Sarkar , Marie-Catherine Heitz , Guy Royal , Martial Boggio-Pasqua Journal of Physical Chemistry A, 2020, 124 (8), pp.1567-1579. ⟨10.1021/acs.jpca.9b11262⟩ Article dans une revue hal-02534418v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Transient metal-centered states mediate isomerization of a photochromic ruthenium-sulfoxide complex Amy A. Cordones , Jae Hyuk Lee , Kiryong Hong , Hana Cho , Komal Garg , et al. Nature Communications, 2018, 9, pp.1989. ⟨10.1038/s41467-018-04351-0⟩ Article dans une revue hal-01814707v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Self-assembled dimethyldihydropyrene-pyridyl substituted ligands with zinc(II) meso-tetraphenylporphyrin via axial coordination A. Bakkar , S. Cobo , F. Lafolet , Martial Boggio-Pasqua , G. Royal , et al. Dalton Transactions, 2016, 45 (41), pp.16453 - 16462. ⟨10.1039/c6dt02975b⟩ Article dans une revue hal-01396518v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Phosphoryl Group as a Strong σ-Donor Anionic Phosphine-Type Ligand: A Combined Experimental and Theoretical Study on Long-Lived Room Temperature Luminescence of the [Ru(tpy)(bpy)(Ph2PO)]+ Complex Emilie Lebon Tailhades , Remy Sylvain , Rémi E. Piau , Cloé Lanthony , Julien Pilmé , et al. Inorganic Chemistry, 2014, 53 (4), pp.1946-1948. ⟨10.1021/ic4028496⟩ Article dans une revue hal-00981418v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Dihydropyrene/Cyclophanediene Photoswitching Mechanism Revisited with Spin-Flip Time-Dependent Density Functional Theory: Nature of the Photoisomerization Funnel at Stake! Elise Lognon , Rudraditya Sarkar , Marie-Catherine Heitz , Martial Boggio-Pasqua Journal of Physical Chemistry A, 2023, 127 (13), pp.2921-2935. ⟨10.1021/acs.jpca.3c00766⟩ Article dans une revue hal-04103363v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More

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Theoretical investigation on the photophysical properties of model ruthenium complexes with diazabutadiene ligands [Ru(bpy)(3-x)(dab)(x)](2+) (x = 1-3).

Efficient Photoswitch System Combining a Dimethyldihydropyrene Pyridinium Core and Ruthenium(II) Bis-Terpyridine Entities

Computer Simulations of Photobiological Processes: The Effect of the Protein Environment

Controlling the Photoreactivity of the Photoactive Yellow Protein Chromophore by Substituting at the p-Coumaric Acid Group

Assessing the Performances of CASPT2 and NEVPT2 for Vertical Excitation Energies

Quantum-Chemistry Study of the Photophysical Properties of 4-Thiouracil and Comparisons with 2-Thiouracil

Dependency of the Dimethyldihydropyrene Photochromic Properties on the Number of Pyridinium Electron‐Withdrawing Groups

CASPT2 Potential Energy Curves for NO Dissociation in a Ruthenium Nitrosyl Complex

Steering the excited state dynamics of a photoactive yellow protein chromophore analogue with external electric fields

Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes?

Linkage Photoisomerization Mechanism in a Photochromic Ruthenium Nitrosyl Complex: New Insights from an MS-CASPT2 Study

A computational strategy for geometry optimization of ionic and covalent excited states, applied to butadiene and hexatriene

The role of the synthetic chromophore of GFP in generating polymorphism-dependent on/off photoluminescence

Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments

Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals

Photochemical reactions in biological systems: probing the effect of the environment by means of hybrid quantum chemistry/molecular mechanics simulations.

Multistep Photochemical Reactions of Polypyridine-Based Ruthenium Nitrosyl Complexes in Dimethylsulfoxide

Can a functionalized phosphine ligand promote room temperature luminescence of the [Ru(bpy)(tpy)]2+ core?

The (N4C2)2- Donor Set as Promising Motif for Bis(tridentate) Iron(II) Photoactive Compounds

A roaming wavepacket in the dynamics of electronically excited 2-hydroxypyridine.

Reference Vertical Excitation Energies for Transition Metal Compounds

Reference Energies for Cyclobutadiene: Automerization and Excited States

Etude théorique de la réaction C+CH

Relaxation Dynamics in Photoexcited Chiral Molecules Studied by Time-Resolved Photoelectron Circular Dichroism: Toward Chiral Femtochemistry

Pivotal Role of a Pentacoordinate 3MC State on the Photocleavage Efficiency of a Thioether Ligand in Ruthenium(II) Complexes: A Theoretical Mechanistic Study

Electronic Excited States and UV–Vis Absorption Spectra of the Dihydropyrene/Cyclophanediene Photochromic Couple: a Theoretical Investigation

Transient metal-centered states mediate isomerization of a photochromic ruthenium-sulfoxide complex

Self-assembled dimethyldihydropyrene-pyridyl substituted ligands with zinc(II) meso-tetraphenylporphyrin via axial coordination

Phosphoryl Group as a Strong σ-Donor Anionic Phosphine-Type Ligand: A Combined Experimental and Theoretical Study on Long-Lived Room Temperature Luminescence of the [Ru(tpy)(bpy)(Ph2PO)]+ Complex

Dihydropyrene/Cyclophanediene Photoswitching Mechanism Revisited with Spin-Flip Time-Dependent Density Functional Theory: Nature of the Photoisomerization Funnel at Stake!