Boggio-Pasqua, Martial: шукати на сайті Z-Library

Göttle, Adrien J., Alary, Fabienne, Boggio-Pasqua, Martial, Dixon, Isabelle M., Heully, Jean-Louis, Bahreman, Azadeh, Askes, Sven H. C., Bonnet, Sylvestre

Рік:

2008

Мова:

english

Файл:

PDF, 3.00 MB

english, 2008

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

Журнал:

Lars V. Schäfer, Gerrit Groenhof, Astrid R. Klingen, G. Matthias Ullmann, Martial Boggio-Pasqua, Michael A. Robb, Helmut Grubmüller

Рік:

2016

Мова:

english

Файл:

PDF, 2.79 MB

english, 2016

Photoswitching of the Fluorescent Protein asFP595: Mechanism, Proton Pathways, and Absorption Spectra

Журнал:

Angewandte Chemie

Рік:

2007

Мова:

english

Файл:

PDF, 655 KB

english, 2007

Photoswitching of the Fluorescent Protein asFP595: Mechanism, Proton Pathways, and Absorption Spectra

Lars V. Schäfer, Gerrit Groenhof, Astrid R. Klingen, G. Matthias Ullmann, Martial Boggio-Pasqua, Michael A. Robb, Helmut Grubmüller

Журнал:

Angewandte Chemie International Edition

Рік:

2007

Мова:

english

Файл:

PDF, 655 KB

english, 2007

Ligand Selection in RuII Complexes for Direct One-Electron Photooxidation of Guanine: A Combined Computational and Experimental Study

Martial Boggio-Pasqua, Patricia Vicendo, Mohamed Oubal, Fabienne Alary, Jean-Louis Heully

Журнал:

Chemistry - A European Journal

Рік:

2009

Мова:

english

Файл:

PDF, 238 KB

english, 2009

Towards the Limit of Atropochiral Stability: H-MIOP, an N-Heterocyclic Carbene Precursor and Cationic Analogue of the H-MOP Ligand

Dr. Ibrahim Abdellah, Dr. Martial Boggio-Pasqua, Dr. Yves Canac, Dr. Christine Lepetit, Carine Duhayon, Prof. Remi Chauvin

Журнал:

Chemistry - A European Journal

Рік:

2011

Мова:

english

Файл:

PDF, 351 KB

english, 2011

CASSCF calculations for photoinduced processes in large molecules: Choosing when to use the RASSCF, ONIOM and MMVB approximations

Michael J. Bearpark, Francois Ogliaro, Thom Vreven, Martial Boggio-Pasqua, Michael J. Frisch, Susan M. Larkin, Marc Morrison, Michael A. Robb

Журнал:

Journal of Photochemistry and Photobiology A: Chemistry

Рік:

2007

Мова:

english

Файл:

PDF, 1.29 MB

english, 2007

Excited states of conjugated hydrocarbon radicals using the molecular mechanics – valence bond (MMVB) method

Michael J. Bearpark, Martial Boggio-Pasqua

Журнал:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Рік:

2003

Мова:

english

Файл:

PDF, 904 KB

english, 2003

Excited States of Conjugated Hydrocarbons Using the Molecular Mechanics - Valence Bond (MMVB) Method: Conical Intersections and Dynamics

Michael J. Bearpark, Martial Boggio-Pasqua, Michael A. Robb, François Ogliaro

Журнал:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Рік:

2006

Мова:

english

Файл:

PDF, 550 KB

english, 2006

Ab Initio study of the structure, cooperativity and vibrational properties of the H2O:(HCl)2 hydrogen bonded complex

Marc Kreissler, Laurent Lavialle, Martial Boggio-Pasqua, Yacine Hannachi

Журнал:

Journal of Molecular Structure: THEOCHEM

Рік:

1998

Мова:

english

Файл:

PDF, 144 KB

english, 1998

Intramolecular Charge Transfer in 4-Aminobenzonitriles Does Not Necessarily Need the Twist

Gómez, Isabel, Reguero, Mar, Boggio-Pasqua, Martial, Robb, Michael A.

Журнал:

Boggio-Pasqua, Martial, Burmeister, Carl F., Robb, Michael A., Groenhof, Gerrit

Рік:

2005

Мова:

english

Файл:

PDF, 547 KB

english, 2005

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

Журнал:

Physical Chemistry Chemical Physics

Рік:

2012

Мова:

english

Файл:

PDF, 3.13 MB

english, 2012

Giant Ising-Type Magnetic Anisotropy in Trigonal Bipyramidal Ni(II) Complexes: Experiment and Theory

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, Nat

Журнал:

Zachariasse, Klaas A., Druzhinin, Sergey I., Galievsky, Victor A., Kovalenko, Sergey, Senyushkina, Tamara A., Mayer, Peter, Noltemeyer, Mathias, Boggio-Pasqua, Martial, Robb, Michael A.

Рік:

2013

Мова:

english

Файл:

PDF, 1.84 MB

english, 2013

Counterintuitive Absence of an Excited-State Intramolecular Charge Transfer Reaction with 2,4,6-Tricyanoanilines. Experimental and Computational Results

Журнал:

Boggio-Pasqua, Martial, Robb, Michael A., Groenhof, Gerrit

Рік:

2009

Мова:

english

Файл:

PDF, 2.00 MB

english, 2009

Hydrogen Bonding Controls Excited-State Decay of the Photoactive Yellow Protein Chromophore

Журнал:

Рік:

2009

Мова:

english

Файл:

PDF, 1.16 MB

english, 2009

Photophysical and electrochemical properties of polypyridine imine ruthenium(ii) complexes: a comparative experimental and theoretical study

Piau, Rémi E., Guillon, Thomas, Lebon, Emilie, Perrot, Nicolas, Alary, Fabienne, Boggio-Pasqua, Martial, Heully, Jean-Louis, Juris, Alberto, Sutra, Pierre, Igau, Alain

Журнал:

New Journal of Chemistry

Рік:

2012

Мова:

english

Файл:

PDF, 1.60 MB

english, 2012

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)(Ph 2 PO)] + Complex

Lebon, Emilie, Sylvain, Rémy, Piau, Rémi E., Lanthony, Cloé, Pilmé, Julien, Sutra, Pierre, Boggio-Pasqua, Martial, Heully, Jean-Louis, Alary, Fabienne, Juris, Alberto, Igau, Alain

Журнал:

Boggio-Pasqua, Martial, Groenhof, Gerrit

Рік:

2014

Мова:

english

Файл:

PDF, 722 KB

english, 2014

On the use of reduced active space in CASSCF calculations

Журнал:

Computational and Theoretical Chemistry

Рік:

2014

Мова:

english

Файл:

PDF, 1.45 MB

english, 2014

Ultrafast Deactivation Channel for Thymine Dimerization

Boggio-Pasqua, Martial, Groenhof, Gerrit, Schäfer, Lars V., Grubmüller, Helmut, Robb, Michael A.

Журнал:

Göttle, Adrien J., Alary, Fabienne, Dixon, Isabelle M., Heully, Jean-Louis, Boggio-Pasqua, Martial

Рік:

2007

Мова:

english

Файл:

PDF, 118 KB

english, 2007

Unravelling the S → O Linkage Photoisomerization Mechanisms in cis - and trans -[Ru(bpy) 2 (DMSO) 2 ] 2+ Using Density Functional Theory

Журнал:

Knoch, Fabian, Morozov, Dmitry, Boggio-Pasqua, Martial, Groenhof, Gerrit

Рік:

2014

Мова:

english

Файл:

PDF, 1016 KB

english, 2014

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

Журнал:

Computational and Theoretical Chemistry

Рік:

2014

Мова:

english

Файл:

PDF, 739 KB

english, 2014

Toward a Mechanistic Understanding of the Photochromism of Dimethyldihydropyrenes

Boggio-Pasqua, Martial, Bearpark, Michael J., Robb, Michael A.

Журнал:

Journal of Organic Chemistry

Рік:

2007

Мова:

english

Файл:

PDF, 295 KB

english, 2007

Photostability via a Sloped Conical Intersection: A CASSCF and RASSCF Study of Pyracylene

Boggio-Pasqua, Martial, Robb, Michael A., Bearpark, Michael J.

Журнал:

Groenhof, Gerrit, Schäfer, Lars V., Boggio-Pasqua, Martial, Grubmüller, Helmut, Robb, Michael A.

Рік:

2005

Мова:

english

Файл:

PDF, 499 KB

english, 2005

Arginine52 Controls the Photoisomerization Process in Photoactive Yellow Protein

Журнал:

Göttle, Adrien J., Dixon, Isabelle M., Alary, Fabienne, Heully, Jean-Louis, Boggio-Pasqua, Martial

Рік:

2008

Мова:

english

Файл:

PDF, 131 KB

english, 2008

Adiabatic Versus Nonadiabatic Photoisomerization in Photochromic Ruthenium Sulfoxide Complexes: A Mechanistic Picture from Density Functional Theory Calculations.

Журнал:

Boggio-Pasqua, Martial, Bearpark, Michael J., Ogliaro, François, Robb, Michael A.

Рік:

2011

Мова:

english

Файл:

PDF, 1.13 MB

english, 2011

Photochemical Reactivity of 2-Vinylbiphenyl and 2-Vinyl-1,3-terphenyl: The Balance between Nonadiabatic and Adiabatic Photocyclization

Журнал:

Hall, Katherine F., Boggio-Pasqua, Martial, Bearpark, Michael J., Robb, Michael A.

Рік:

2006

Мова:

english

Файл:

PDF, 297 KB

english, 2006

Photostability Via Sloped Conical Intersections: A Computational Study of the Excited States of the Naphthalene Radical Cation

Журнал:

Groenhof, Gerrit, Schäfer, Lars V., Boggio-Pasqua, Martial, Goette, Maik, Grubmüller, Helmut, Robb, Michael A.

Рік:

2006

Мова:

english

Файл:

PDF, 486 KB

english, 2006

Ultrafast Deactivation of an Excited Cytosine−Guanine Base Pair in DNA

Журнал:

Vieuxmaire, Olivier P. J., Piau, Rémi E., Alary, Fabienne, Heully, Jean-Louis, Sutra, Pierre, Igau, Alain, Boggio-Pasqua, Martial

Рік:

2007

Мова:

english

Файл:

PDF, 472 KB

english, 2007

Theoretical Investigation of Phosphinidene Oxide Polypyridine Ruthenium(II) Complexes: Toward the Design of a New Class of Photochromic Compounds

Журнал:

Boggio-Pasqua, Martial, Groenhof, Gerrit

Рік:

2013

Мова:

english

Файл:

PDF, 1.13 MB

english, 2013

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

Журнал:

Journal of Physical Chemistry B

Рік:

2011

Мова:

english

Файл:

PDF, 2.62 MB

english, 2011

The (N 4 C 2 ) 2– Donor Set as Promising Motif for Bis(tridentate) Iron(II) Photoactive Compounds

Dixon, Isabelle M., Alary, Fabienne, Boggio-Pasqua, Martial, Heully, Jean-Louis

Журнал:

Boggio-Pasqua, Martial, Bearpark, Michael J., Hunt, Patricia A., Robb, Michael A.

Рік:

2013

Мова:

english

Файл:

PDF, 862 KB

english, 2013

Dihydroazulene/Vinylheptafulvene Photochromism: A Model for One-Way Photochemistry via a Conical Intersection

Журнал:

Рік:

2002

Мова:

english

Файл:

PDF, 366 KB

english, 2002

Theoretical Investigation on the Photophysical Properties of Model Ruthenium Complexes with Diazabutadiene Ligands [Ru(bpy) 3− x (dab) x ] 2+ ( x = 1−3)

Guillon, Thomas, Boggio-Pasqua, Martial, Alary, Fabienne, Heully, Jean-Louis, Lebon, Emilie, Sutra, Pierre, Igau, Alain

Журнал:

Boggio-Pasqua, Martial, Ravaglia, Marcella, Bearpark, Michael J., Garavelli, Marco, Robb, Michael A.

Рік:

2010

Мова:

english

Файл:

PDF, 3.64 MB

english, 2010

Can Diarylethene Photochromism Be Explained by a Reaction Path Alone? A CASSCF Study with Model MMVB Dynamics

Журнал:

Tokmachev, Andrei M., Boggio-Pasqua, Martial, Bearpark, Michael J., Robb, Michael A.

Рік:

2003

Мова:

english

Файл:

PDF, 513 KB

english, 2003

Photostability via Sloped Conical Intersections: A Computational Study of the Pyrene Radical Cation

Журнал:

Chemistry - A European Journal

Рік:

2008

Мова:

english

Файл:

PDF, 448 KB

english, 2008

A Multi-Addressable Switch Based on the Dimethyldihydropyrene Photochrome with Remarkable Proton-Triggered Photo-opening Efficiency

Roldan, Diego, Cobo, Saioa, Lafolet, Frédéric, Vilà, Neus, Bochot, Constance, Bucher, Christophe, Saint-Aman, Eric, Boggio-Pasqua, Martial, Garavelli, Marco, Royal, Guy

Журнал:

Рік:

2015

Мова:

english

Файл:

PDF, 1.04 MB

english, 2015

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

Boggio-Pasqua, Martial, Bearpark, Michael J., Klene, Michael, Robb, Michael A.

Журнал:

Boggio-Pasqua, Martial, Garavelli, Marco

Рік:

2004

Мова:

english

Файл:

PDF, 569 KB

english, 2004

Rationalization and Design of Enhanced Photoinduced Cycloreversion in Photochromic Dimethyldihydropyrenes by Theoretical Calculations

Журнал:

Sanz García, Juan, Lepetit, Christine, Canac, Yves, Chauvin, Remi, Boggio-Pasqua, Martial

Рік:

2015

Мова:

english

Файл:

PDF, 384 KB

english, 2015

Enantiomerization Pathway and Atropochiral Stability of the BINAP Ligand: A Density Functional Theory Study

Журнал:

Chemistry – An Asian Journal

Рік:

2014

Мова:

english

Файл:

PDF, 400 KB

english, 2014

Reversing the relative 3 MLCT– 3 MC order in Fe( ii ) complexes using cyclometallating ligands: a computational study aiming at luminescent Fe( ii ) complexes

Dixon, Isabelle M., Alary, Fabienne, Boggio-Pasqua, Martial, Heully, Jean-Louis

Журнал:

Dalton Transactions

Рік:

2015

Мова:

english

Файл:

PDF, 918 KB

english, 2015

Chromophore Protonation State Controls Photoswitching of the Fluoroprotein asFP595

Schäfer, Lars V., Groenhof, Gerrit, Boggio-Pasqua, Martial, Robb, Michael A., Grubmüller, Helmut, Warshel, Arieh

Журнал:

PLoS Computational Biology

Рік:

2008

Мова:

english

Файл:

PDF, 759 KB

english, 2008

Molecular mechanics-valence bond method for planar conjugated hydrocarbon cations

Hall, Katherine F., Tokmachev, Andrei M., Bearpark, Michael J., Boggio-Pasqua, Martial, Robb, Michael A.

Журнал:

Tokmachev, Andrei M., Boggio-Pasqua, Martial, Mendive-Tapia, David, Bearpark, Michael J., Robb, Michael A.

Рік:

2007

Мова:

english

Файл:

PDF, 669 KB

english, 2007

Fluorescence of the perylene radical cation and an inaccessible D[sub 0]/D[sub 1] conical intersection: An MMVB, RASSCF, and TD-DFT computational study

Журнал:

Heully, Jean-Louis, Alary, Fabienne, Boggio-Pasqua, Martial

Рік:

2010

Мова:

english

Файл:

PDF, 707 KB

english, 2010

Spin-orbit effects on the photophysical properties of Ru(bpy)[sub 3][sup 2+]

Журнал:

Sanz García, Juan, Alary, Fabienne, Boggio-Pasqua, Martial, Dixon, Isabelle M., Malfant, Isabelle, Heully, Jean-Louis

Рік:

2009

Мова:

english

Файл:

PDF, 877 KB

english, 2009

Establishing the Two-Photon Linkage Isomerization Mechanism in the Nitrosyl Complex trans -[RuCl(NO)(py) 4 ] 2+ by DFT and TDDFT

Журнал: