Search - Université Toulouse III

	1 2 3 Suivant Dernière	Relevance Author A→Z Author Z→A Title A→Z Title Z→A Date de publication croissante Date de publication décroissante Date de dépôt croissante Date de dépôt décroissante 30 results per page 50 results per page 100 results per page Merci d'indiquer la raison de votre demande o Export XML-TEI BibTeX EndNote CSV PDF RTF Advanced export... Syndicated feeds RSS ATOM
	hal-01684087v1 Journal articles Francesco Talotta, Jean-Louis Heully, Fabienne Alary, Isabelle Dixon, Leticia González et al. Linkage Photoisomerization Mechanism in a Photochromic Ruthenium Nitrosyl Complex: New Insights from an MS-CASPT2 Study Journal of Chemical Theory and Computation, American Chemical Society, 2017, 13 (12), pp.6120-6130. ⟨10.1021/acs.jctc.7b00982⟩
	hal-01945031v1 Journal articles Pierre-Francois Loos, Martial Boggio-Pasqua, Anthony Scemama, Michel Caffarel, Denis Jacquemin. Reference Energies for Double Excitations Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (3), pp.1939-1956. ⟨10.1021/acs.jctc.8b01205⟩
	hal-01618720v1 Journal articles Andrew Atkins, Francesco Talotta, Leon Freitag, Martial Boggio-Pasqua, Leticia González. Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes Journal of Chemical Theory and Computation, American Chemical Society, 2017, 13 (9), pp.4123-4145. ⟨10.1021/acs.jctc.7b00379⟩
	hal-00834703v1 Journal articles Jean-Louis Heully, Fabienne Alary, Martial Boggio-Pasqua. Spin-orbit effects on the photophysical properties of Ru(bpy)3(2+). Journal of Chemical Physics, American Institute of Physics, 2009, 131 (18), pp.184308. ⟨10.1063/1.3254196⟩
	hal-01081297v1 Journal articles Isabelle Dixon, Shehryar Khan, Fabienne Alary, Martial Boggio-Pasqua, Jean-Louis Heully. Probing the photophysical capability of mono and bis(cyclometallated) Fe(II) polypyridine complexes using inexpensive ground state DFT Dalton Transactions, Royal Society of Chemistry, 2014, 43 (42), pp.15898-15905. ⟨10.1039/c4dt01939c⟩
	hal-00838023v1 Journal articles Andrei Tokmachev, Martial Boggio-Pasqua, David Mendive-Tapia, Michael Bearpark, Michael Robb. Fluorescence of the perylene radical cation and an inaccessible D(0)/D(1) conical intersection: An MMVB, RASSCF, and TD-DFT computational study. Journal of Chemical Physics, American Institute of Physics, 2010, 132 (4), pp.044306. ⟨10.1063/1.3278545⟩
	hal-01192652v1 Journal articles Isabelle Dixon, Fabienne Alary, Martial Boggio-Pasqua, Jean-Louis Heully. Reversing the relative 3MLCT–3MC order in Fe(II) complexes using cyclometallating ligands: a computational study aiming at luminescent Fe(II) complexes Dalton Transactions, Royal Society of Chemistry, 2015, 44 (30), pp.13498-13503. ⟨10.1039/C5DT01214G⟩
	hal-02534418v1 Journal articles Rudraditya Sarkar, Marie-Catherine Heitz, Guy Royal, Martial Boggio-Pasqua. Electronic Excited States and UV–Vis Absorption Spectra of the Dihydropyrene/Cyclophanediene Photochromic Couple: a Theoretical Investigation Journal of Physical Chemistry A, American Chemical Society, 2020, 124 (8), pp.1567-1579. ⟨10.1021/acs.jpca.9b11262⟩
	hal-00837971v1 Journal articles Martial Boggio-Pasqua, Carl Burmeister, Michael Robb, Gerrit Groenhof. Photochemical reactions in biological systems: probing the effect of the environment by means of hybrid quantum chemistry/molecular mechanics simulations. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2012, 14 (22), pp.7912-28. ⟨10.1039/c2cp23628a⟩
	tel-01184241v1 Habilitation à diriger des recherches Martial Boggio-Pasqua. Computational mechanistic photochemistry: The central role of conical intersections Theoretical and/or physical chemistry. Université Toulouse III, 2015
	hal-02961091v1 Journal articles Francesco Talotta, Martial Boggio-Pasqua, Leticia González. Early Relaxation Dynamics in the Photoswitchable Complex trans‐[RuCl(NO)(py)4]2+ Chemistry - A European Journal, Wiley-VCH Verlag, 2020, 26 (50), pp.11522-11528. ⟨10.1002/chem.202000507⟩
	hal-01327047v1 Journal articles Adrien Göttle, Fabienne Alary, Martial Boggio-Pasqua, Isabelle Dixon, Jean-Louis Heully et al. Pivotal Role of a Pentacoordinate 3MC State on the Photocleavage Efficiency of a Thioether Ligand in Ruthenium(II) Complexes: A Theoretical Mechanistic Study Inorganic Chemistry, American Chemical Society, 2016, 55 (9), pp.4448-4456. ⟨10.1021/acs.inorgchem.6b00268⟩
	hal-00913203v1 Journal articles Isabelle Dixon, Fabienne Alary, Martial Boggio-Pasqua, Jean-Louis Heully. The (N4C2)2- Donor Set as Promising Motif for Bis(tridentate) Iron(II) Photoactive Compounds Inorganic Chemistry, American Chemical Society, 2013, 52 (23), pp.13369-13374. ⟨10.1021/ic402453p⟩
	hal-01010285v1 Journal articles Adrien Göttle, Fabienne Alary, Isabelle Dixon, Jean-Louis Heully, Martial Boggio-Pasqua. Unravelling the S → O Linkage Photoisomerization Mechanisms in cis- and trans-[Ru(bpy)2(DMSO)2]2+ Using Density Functional Theory Inorganic Chemistry, American Chemical Society, 2014, 53 (13), pp.6752-6760. ⟨10.1021/ic500546q⟩
	hal-00837991v1 Journal articles Martial Boggio-Pasqua, Gerrit Groenhof. Controlling the Photoreactivity of the Photoactive Yellow Protein Chromophore by Substituting at the p-Coumaric Acid Group Journal of Physical Chemistry B, American Chemical Society, 2011, 115 (21), pp.7021-7028. ⟨10.1021/jp108977x⟩
	hal-02127513v1 Journal articles Jordi Soler, Rudraditya Sarkar, Martial Boggio-Pasqua. Theoretical Rationalization of the Dual Photophysical Behavior of C60+ Journal of Physical Chemistry A, American Chemical Society, 2019, 123 (9), pp.1824-1829. ⟨10.1021/acs.jpca.8b11761⟩
	hal-00838541v1 Journal articles Andrei Tokmachev, Martial Boggio-Pasqua, Michael Bearpark, Michael Robb. Photostability via sloped conical intersections: a computational study of the pyrene radical cation. Journal of Physical Chemistry A, American Chemical Society, 2008, 112 (43), pp.10881-6. ⟨10.1021/jp8044109⟩
	hal-00838350v1 Journal articles Klaas Zachariasse, Sergey Druzhinin, Victor Galievsky, Sergey Kovalenko, Tamara Senyushkina et al. Counterintuitive absence of an excited-state intramolecular charge transfer reaction with 2,4,6-tricyanoanilines. Experimental and computational results. Journal of Physical Chemistry A, American Chemical Society, 2009, 113 (12), pp.2693-710. ⟨10.1021/jp8078925⟩
	hal-01619643v1 Journal articles A. Bakkar, F. Lafolet, Martial Boggio-Pasqua, D. Jouvenot, E. Saint-Amant et al. Electrochemical control of the switching process of photochromic dimethyldihydropyrene derivatives Chemical Communications, Royal Society of Chemistry, 2017, 53, pp.9360-9363. ⟨10.1039/C7CC05223E⟩
	hal-01396518v1 Journal articles A. Bakkar, S. Cobo, F. Lafolet, Martial Boggio-Pasqua, G. Royal et al. Self-assembled dimethyldihydropyrene-pyridyl substituted ligands with zinc(II) meso-tetraphenylporphyrin via axial coordination Dalton Transactions, Royal Society of Chemistry, 2016, 45 (41), pp.16453 - 16462. ⟨10.1039/c6dt02975b⟩
	hal-02530503v1 Journal articles Margot Jacquet, Lucas M. Uriarte, Frédéric Lafolet, Martial Boggio-Pasqua, Michel Sliwa et al. All Visible Light Switch Based on the Dimethyldihydropyrene Photochromic Core Journal of Physical Chemistry Letters, American Chemical Society, 2020, 11 (7), pp.2682-2688. ⟨10.1021/acs.jpclett.0c00408⟩
	hal-00838346v1 Journal articles Martial Boggio-Pasqua, Michael Robb, Gerrit Groenhof. Hydrogen bonding controls excited-state decay of the photoactive yellow protein chromophore. Journal of the American Chemical Society, American Chemical Society, 2009, 131 (38), pp.13580-1. ⟨10.1021/ja904932x⟩
	hal-00838386v1 Journal articles Gerrit Groenhof, Lars Schäfer, Martial Boggio-Pasqua, Helmut Grubmüller, Michael Robb. Arginine52 controls the photoisomerization process in photoactive yellow protein. Journal of the American Chemical Society, American Chemical Society, 2008, 130 (11), pp.3250-1. ⟨10.1021/ja078024u⟩
	hal-00832898v1 Journal articles Adrien Göttle, Isabelle Dixon, Fabienne Alary, Jean-Louis Heully, Martial Boggio-Pasqua. Adiabatic versus nonadiabatic photoisomerization in photochromic ruthenium sulfoxide complexes: a mechanistic picture from density functional theory calculations. Journal of the American Chemical Society, American Chemical Society, 2011, 133 (24), pp.9172-4. ⟨10.1021/ja201625b⟩
	tel-01235384v1 Theses Martial Boggio-Pasqua. Etude théorique de la réaction C+CH Chimie théorique et/ou physique. Université de Bordeaux 1, 1999. Français
	hal-01010260v1 Journal articles Fabian Knoch, Dmitry Morozov, Martial Boggio-Pasqua, Gerrit Groenhof. Steering the excited state dynamics of a photoactive yellow protein chromophore analogue with external electric fields Computational and Theoretical Chemistry, Elsevier, 2014, 1040-1041, pp.120-125. ⟨10.1016/j.comptc.2014.04.005⟩
	hal-01010276v1 Journal articles Martial Boggio-Pasqua, Gerrit Groenhof. On the use of reduced active space in CASSCF calculations Computational and Theoretical Chemistry, Elsevier, 2014, 1040-1041, pp.6-13. ⟨10.1016/j.comptc.2014.03.017⟩
	hal-00838540v1 Journal articles Lars Schäfer, Gerrit Groenhof, Martial Boggio-Pasqua, Michael Robb, Helmut Grubmüller. Chromophore protonation state controls photoswitching of the fluoroprotein asFP595. PLoS Computational Biology, Public Library of Science, 2008, 4 (3), pp.e1000034. ⟨10.1371/journal.pcbi.1000034⟩
	hal-02957431v1 Journal articles Dinesh Patel, Martial Boggio-Pasqua, Travis Mitchell, Ian Walton, William Quigley et al. Computational and Crystallographic Examination of Naphthoquinone Based Diarylethene Photochromes Molecules, MDPI, 2020, 25 (11), pp.2630. ⟨10.3390/molecules25112630⟩
	hal-00915277v1 Journal articles L. Poisson, Dhananjay Nandi, Benoît Soep, Majdi Hochlaf, Martial Boggio-Pasqua et al. A roaming wavepacket in the dynamics of electronically excited 2-hydroxypyridine. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16 (2), pp.581-7. ⟨10.1039/c3cp52923a⟩
	1 2 3 Suivant Dernière	Relevance Author A→Z Author Z→A Title A→Z Title Z→A Date de publication croissante Date de publication décroissante Date de dépôt croissante Date de dépôt décroissante 30 results per page 50 results per page 100 results per page o Export XML-TEI BibTeX EndNote CSV PDF RTF Advanced export... Syndicated feeds RSS ATOM

hal-01684087v1 Journal articles
Francesco Talotta, Jean-Louis Heully, Fabienne Alary, Isabelle Dixon, Leticia González et al. Linkage Photoisomerization Mechanism in a Photochromic Ruthenium Nitrosyl Complex: New Insights from an MS-CASPT2 Study
Journal of Chemical Theory and Computation, American Chemical Society, 2017, 13 (12), pp.6120-6130. ⟨10.1021/acs.jctc.7b00982⟩

hal-01945031v1 Journal articles
Pierre-Francois Loos, Martial Boggio-Pasqua, Anthony Scemama, Michel Caffarel, Denis Jacquemin. Reference Energies for Double Excitations
Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (3), pp.1939-1956. ⟨10.1021/acs.jctc.8b01205⟩

hal-01618720v1 Journal articles
Andrew Atkins, Francesco Talotta, Leon Freitag, Martial Boggio-Pasqua, Leticia González. Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes
Journal of Chemical Theory and Computation, American Chemical Society, 2017, 13 (9), pp.4123-4145. ⟨10.1021/acs.jctc.7b00379⟩

hal-00834703v1 Journal articles
Jean-Louis Heully, Fabienne Alary, Martial Boggio-Pasqua. Spin-orbit effects on the photophysical properties of Ru(bpy)3(2+).
Journal of Chemical Physics, American Institute of Physics, 2009, 131 (18), pp.184308. ⟨10.1063/1.3254196⟩

hal-01081297v1 Journal articles
Isabelle Dixon, Shehryar Khan, Fabienne Alary, Martial Boggio-Pasqua, Jean-Louis Heully. Probing the photophysical capability of mono and bis(cyclometallated) Fe(II) polypyridine complexes using inexpensive ground state DFT
Dalton Transactions, Royal Society of Chemistry, 2014, 43 (42), pp.15898-15905. ⟨10.1039/c4dt01939c⟩

hal-00838023v1 Journal articles
Andrei Tokmachev, Martial Boggio-Pasqua, David Mendive-Tapia, Michael Bearpark, Michael Robb. Fluorescence of the perylene radical cation and an inaccessible D(0)/D(1) conical intersection: An MMVB, RASSCF, and TD-DFT computational study.
Journal of Chemical Physics, American Institute of Physics, 2010, 132 (4), pp.044306. ⟨10.1063/1.3278545⟩

hal-01192652v1 Journal articles
Isabelle Dixon, Fabienne Alary, Martial Boggio-Pasqua, Jean-Louis Heully. Reversing the relative 3MLCT–3MC order in Fe(II) complexes using cyclometallating ligands: a computational study aiming at luminescent Fe(II) complexes
Dalton Transactions, Royal Society of Chemistry, 2015, 44 (30), pp.13498-13503. ⟨10.1039/C5DT01214G⟩

hal-02534418v1 Journal articles
Rudraditya Sarkar, Marie-Catherine Heitz, Guy Royal, Martial Boggio-Pasqua. Electronic Excited States and UV–Vis Absorption Spectra of the Dihydropyrene/Cyclophanediene Photochromic Couple: a Theoretical Investigation
Journal of Physical Chemistry A, American Chemical Society, 2020, 124 (8), pp.1567-1579. ⟨10.1021/acs.jpca.9b11262⟩

hal-00837971v1 Journal articles
Martial Boggio-Pasqua, Carl Burmeister, Michael Robb, Gerrit Groenhof. Photochemical reactions in biological systems: probing the effect of the environment by means of hybrid quantum chemistry/molecular mechanics simulations.
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2012, 14 (22), pp.7912-28. ⟨10.1039/c2cp23628a⟩

tel-01184241v1 Habilitation à diriger des recherches
Martial Boggio-Pasqua. Computational mechanistic photochemistry: The central role of conical intersections
Theoretical and/or physical chemistry. Université Toulouse III, 2015

hal-02961091v1 Journal articles
Francesco Talotta, Martial Boggio-Pasqua, Leticia González. Early Relaxation Dynamics in the Photoswitchable Complex trans‐[RuCl(NO)(py)4]2+
Chemistry - A European Journal, Wiley-VCH Verlag, 2020, 26 (50), pp.11522-11528. ⟨10.1002/chem.202000507⟩

hal-01327047v1 Journal articles
Adrien Göttle, Fabienne Alary, Martial Boggio-Pasqua, Isabelle Dixon, Jean-Louis Heully et al. Pivotal Role of a Pentacoordinate 3MC State on the Photocleavage Efficiency of a Thioether Ligand in Ruthenium(II) Complexes: A Theoretical Mechanistic Study
Inorganic Chemistry, American Chemical Society, 2016, 55 (9), pp.4448-4456. ⟨10.1021/acs.inorgchem.6b00268⟩

hal-00913203v1 Journal articles
Isabelle Dixon, Fabienne Alary, Martial Boggio-Pasqua, Jean-Louis Heully. The (N4C2)2- Donor Set as Promising Motif for Bis(tridentate) Iron(II) Photoactive Compounds
Inorganic Chemistry, American Chemical Society, 2013, 52 (23), pp.13369-13374. ⟨10.1021/ic402453p⟩

hal-01010285v1 Journal articles
Adrien Göttle, Fabienne Alary, Isabelle Dixon, Jean-Louis Heully, Martial Boggio-Pasqua. Unravelling the S → O Linkage Photoisomerization Mechanisms in cis- and trans-[Ru(bpy)2(DMSO)2]2+ Using Density Functional Theory
Inorganic Chemistry, American Chemical Society, 2014, 53 (13), pp.6752-6760. ⟨10.1021/ic500546q⟩

hal-00837991v1 Journal articles
Martial Boggio-Pasqua, Gerrit Groenhof. Controlling the Photoreactivity of the Photoactive Yellow Protein Chromophore by Substituting at the p-Coumaric Acid Group
Journal of Physical Chemistry B, American Chemical Society, 2011, 115 (21), pp.7021-7028. ⟨10.1021/jp108977x⟩

hal-02127513v1 Journal articles
Jordi Soler, Rudraditya Sarkar, Martial Boggio-Pasqua. Theoretical Rationalization of the Dual Photophysical Behavior of C60+
Journal of Physical Chemistry A, American Chemical Society, 2019, 123 (9), pp.1824-1829. ⟨10.1021/acs.jpca.8b11761⟩

hal-00838541v1 Journal articles
Andrei Tokmachev, Martial Boggio-Pasqua, Michael Bearpark, Michael Robb. Photostability via sloped conical intersections: a computational study of the pyrene radical cation.
Journal of Physical Chemistry A, American Chemical Society, 2008, 112 (43), pp.10881-6. ⟨10.1021/jp8044109⟩

hal-00838350v1 Journal articles
Klaas Zachariasse, Sergey Druzhinin, Victor Galievsky, Sergey Kovalenko, Tamara Senyushkina et al. Counterintuitive absence of an excited-state intramolecular charge transfer reaction with 2,4,6-tricyanoanilines. Experimental and computational results.
Journal of Physical Chemistry A, American Chemical Society, 2009, 113 (12), pp.2693-710. ⟨10.1021/jp8078925⟩

hal-01619643v1 Journal articles
A. Bakkar, F. Lafolet, Martial Boggio-Pasqua, D. Jouvenot, E. Saint-Amant et al. Electrochemical control of the switching process of photochromic dimethyldihydropyrene derivatives
Chemical Communications, Royal Society of Chemistry, 2017, 53, pp.9360-9363. ⟨10.1039/C7CC05223E⟩

hal-01396518v1 Journal articles
A. Bakkar, S. Cobo, F. Lafolet, Martial Boggio-Pasqua, G. Royal et al. Self-assembled dimethyldihydropyrene-pyridyl substituted ligands with zinc(II) meso-tetraphenylporphyrin via axial coordination
Dalton Transactions, Royal Society of Chemistry, 2016, 45 (41), pp.16453 - 16462. ⟨10.1039/c6dt02975b⟩

hal-02530503v1 Journal articles
Margot Jacquet, Lucas M. Uriarte, Frédéric Lafolet, Martial Boggio-Pasqua, Michel Sliwa et al. All Visible Light Switch Based on the Dimethyldihydropyrene Photochromic Core
Journal of Physical Chemistry Letters, American Chemical Society, 2020, 11 (7), pp.2682-2688. ⟨10.1021/acs.jpclett.0c00408⟩

hal-00838346v1 Journal articles
Martial Boggio-Pasqua, Michael Robb, Gerrit Groenhof. Hydrogen bonding controls excited-state decay of the photoactive yellow protein chromophore.
Journal of the American Chemical Society, American Chemical Society, 2009, 131 (38), pp.13580-1. ⟨10.1021/ja904932x⟩

hal-00838386v1 Journal articles
Gerrit Groenhof, Lars Schäfer, Martial Boggio-Pasqua, Helmut Grubmüller, Michael Robb. Arginine52 controls the photoisomerization process in photoactive yellow protein.
Journal of the American Chemical Society, American Chemical Society, 2008, 130 (11), pp.3250-1. ⟨10.1021/ja078024u⟩

hal-00832898v1 Journal articles
Adrien Göttle, Isabelle Dixon, Fabienne Alary, Jean-Louis Heully, Martial Boggio-Pasqua. Adiabatic versus nonadiabatic photoisomerization in photochromic ruthenium sulfoxide complexes: a mechanistic picture from density functional theory calculations.
Journal of the American Chemical Society, American Chemical Society, 2011, 133 (24), pp.9172-4. ⟨10.1021/ja201625b⟩

tel-01235384v1 Theses
Martial Boggio-Pasqua. Etude théorique de la réaction C+CH
Chimie théorique et/ou physique. Université de Bordeaux 1, 1999. Français

hal-01010260v1 Journal articles
Fabian Knoch, Dmitry Morozov, Martial Boggio-Pasqua, Gerrit Groenhof. Steering the excited state dynamics of a photoactive yellow protein chromophore analogue with external electric fields
Computational and Theoretical Chemistry, Elsevier, 2014, 1040-1041, pp.120-125. ⟨10.1016/j.comptc.2014.04.005⟩

hal-01010276v1 Journal articles
Martial Boggio-Pasqua, Gerrit Groenhof. On the use of reduced active space in CASSCF calculations
Computational and Theoretical Chemistry, Elsevier, 2014, 1040-1041, pp.6-13. ⟨10.1016/j.comptc.2014.03.017⟩

hal-00838540v1 Journal articles
Lars Schäfer, Gerrit Groenhof, Martial Boggio-Pasqua, Michael Robb, Helmut Grubmüller. Chromophore protonation state controls photoswitching of the fluoroprotein asFP595.
PLoS Computational Biology, Public Library of Science, 2008, 4 (3), pp.e1000034. ⟨10.1371/journal.pcbi.1000034⟩

hal-02957431v1 Journal articles
Dinesh Patel, Martial Boggio-Pasqua, Travis Mitchell, Ian Walton, William Quigley et al. Computational and Crystallographic Examination of Naphthoquinone Based Diarylethene Photochromes
Molecules, MDPI, 2020, 25 (11), pp.2630. ⟨10.3390/molecules25112630⟩

hal-00915277v1 Journal articles
L. Poisson, Dhananjay Nandi, Benoît Soep, Majdi Hochlaf, Martial Boggio-Pasqua et al. A roaming wavepacket in the dynamics of electronically excited 2-hydroxypyridine.
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16 (2), pp.581-7. ⟨10.1039/c3cp52923a⟩

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