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
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Controlling the Photoreactivity of the Photoactive Yellow Protein Chromophore by Substituting at the p-Coumaric Acid Group
Martial Boggio-Pasqua
,
Gerrit Groenhof
Article dans une revue
hal-00837991v1
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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).
Thomas Guillon
,
Martial Boggio-Pasqua
,
Fabienne Alary
,
Jean-Louis Heully
,
Emilie Lebon Tailhades
,
et al.
Article dans une revue
hal-00834690v1
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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.
Article dans une revue
hal-01527298v1
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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
Article dans une revue
hal-02465986v1
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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
Article dans une revue
hal-03030825v1
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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.
Article dans une revue
hal-03178161v1
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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.
Article dans une revue
hal-02611130v1
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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.
Article dans une revue
hal-00832349v1
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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
Article dans une revue
hal-00913203v1
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A roaming wavepacket in the dynamics of electronically excited 2-hydroxypyridine.
L. Poisson
,
Dhananjay Nandi
,
Benoît Soep
,
Majdi Hochlaf
,
Martial Boggio-Pasqua
,
et al.
Article dans une revue
hal-00915277v1
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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
Article dans une revue
hal-03011529v1
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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
Article dans une revue
hal-00837971v1
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Assessing the Performances of CASPT2 and NEVPT2 for Vertical Excitation Energies
Rudraditya Sarkar
,
Pierre-Francois Loos
,
Martial Boggio-Pasqua
,
Denis Jacquemin
Article dans une revue
hal-03462586v1
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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.
Article dans une revue
hal-03011523v1
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CASPT2 Potential Energy Curves for NO Dissociation in a Ruthenium Nitrosyl Complex
Francesco Talotta
,
Leticia González
,
Martial Boggio-Pasqua
Article dans une revue
hal-02954510v1
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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
Article dans une revue
hal-01010260v1
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Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes?
Juan Sanz Garcia
,
Fabienne Alary
,
Martial Boggio-Pasqua
,
Isabelle M. Dixon
,
Jean-Louis Heully
Article dans une revue
hal-01396525v1
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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.
Article dans une revue
hal-01684087v1
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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.
Article dans une revue
hal-04542328v1
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Reference Vertical Excitation Energies for Transition Metal Compounds
Denis Jacquemin
,
Fábris Kossoski
,
Franck Gam
,
Martial Boggio-Pasqua
,
Pierre-François Loos
Article dans une revue
hal-04224542v1
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Reference Energies for Cyclobutadiene: Automerization and Excited States
Enzo Monino
,
Martial Boggio-Pasqua
,
Anthony Scemama
,
Denis Jacquemin
,
Pierre-Francois Loos
Article dans une revue
hal-03638102v1
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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.
Article dans une revue
hal-00981418v1
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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.
Article dans une revue
hal-01395562v2
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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
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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.
Article dans une revue
hal-01327047v1
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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
Article dans une revue
hal-02534418v1
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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.
Article dans une revue
hal-01814707v1
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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.
Article dans une revue
hal-01396518v1
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Synthesis of Redox-Active Photochromic Phenanthrene Derivatives
Elarbi Chatir
,
Martial Boggio-Pasqua
,
Frédérique Loiseau
,
Christian Philouze
,
Guy Royal
,
et al.
Article dans une revue
hal-03586676v1
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