Boggio-Pasqua, M.: search on Z-Library

The world's largest scientific articles store. 70,000,000+ articles for free.

Don't use scam websites

1

Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes

Atkins, Andrew J, Talotta, Francesco, Freitag, Leon, Boggio-Pasqua, Martial, Gonzalez, Leticia

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 3.81 MB

english, 2017

2

Analytical representations of high level ab initio potential energy curves of the C2 molecule

M. Boggio-Pasqua, A.I. Voronin, Ph. Halvick, J.-C. Rayez

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 165 KB

english, 2000

3

Theoretical Characterization of the Lowest Triplet Excited States of the Tris-(1,4,5,8-tetraazaphenanthrene) Ruthenium Dication Complex

Alary, Fabienne, Boggio-Pasqua, Martial, Heully, Jean-Louis, Marsden, Colin J., Vicendo, Patricia

Journal:

Inorganic Chemistry

Year:

2008

Language:

english

File:

PDF, 3.00 MB

english, 2008

4

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

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

Journal:

Inorganic Chemistry

Year:

2016

Language:

english

File:

PDF, 2.79 MB

english, 2016

5

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

Journal:

Angewandte Chemie

Year:

2007

Language:

english

File:

PDF, 655 KB

english, 2007

6

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

Journal:

Angewandte Chemie International Edition

Year:

2007

Language:

english

File:

PDF, 655 KB

english, 2007

7

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

Journal:

Chemistry - A European Journal

Year:

2009

Language:

english

File:

PDF, 238 KB

english, 2009

8

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

Journal:

Chemistry - A European Journal

Year:

2011

Language:

english

File:

PDF, 351 KB

english, 2011

9

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

Journal:

Journal of Photochemistry and Photobiology A: Chemistry

Year:

2007

Language:

english

File:

PDF, 1.29 MB

english, 2007

10

From fast light-activated processes in biomolecules to large-scale aggregation of membrane proteins: molecular dynamics simulations at different time and length scales

LV Schäfer, M Boggio-Pasqua, G Groenhof, H Grubmüller, SJ Marrink, MA Robb

Journal:

Chemistry Central Journal

Year:

2009

Language:

english

File:

PDF, 63 KB

english, 2009

11

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

Michael J. Bearpark, Martial Boggio-Pasqua

Journal:

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

Year:

2003

Language:

english

File:

PDF, 904 KB

english, 2003

12

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

Journal:

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

Year:

2006

Language:

english

File:

PDF, 550 KB

english, 2006

13

Ab Initio Study of the Potential Energy Surfaces for the Reaction C + CH → C2 + H

Boggio-Pasqua, M., Halvick, Ph., Rayez, M.-T., Rayez, J.-C., Robbe, J.-M.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 108 KB

english, 1998

14

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

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 144 KB

english, 1998

15

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

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

Journal:

Journal of the American Chemical Society

Year:

2005

Language:

english

File:

PDF, 547 KB

english, 2005

16

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

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

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 3.13 MB

english, 2012

17

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

Journal:

Journal of the American Chemical Society

Year:

2013

Language:

english

File:

PDF, 1.84 MB

english, 2013

18

Visible emission from the vibrationally hot C[sub 2]H radical following vacuum-ultraviolet photolysis of acetylene: Experiment and theory

Boyé, S., Campos, A., Douin, S., Fellows, C., Gauyacq, D., Shafizadeh, N., Halvick, Ph., Boggio-Pasqua, M.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 465 KB

english, 2002

19

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

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

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.00 MB

english, 2009

20

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

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

Journal:

Journal of the American Chemical Society

Year:

2009

Language:

english

File:

PDF, 1.16 MB

english, 2009

21

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

Journal:

New Journal of Chemistry

Year:

2012

Language:

english

File:

PDF, 1.60 MB

english, 2012

22

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

Journal:

Inorganic Chemistry

Year:

2014

Language:

english

File:

PDF, 722 KB

english, 2014

23

On the use of reduced active space in CASSCF calculations

Boggio-Pasqua, Martial, Groenhof, Gerrit

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.45 MB

english, 2014

24

Ultrafast Deactivation Channel for Thymine Dimerization

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

Journal:

Journal of the American Chemical Society

Year:

2007

Language:

english

File:

PDF, 118 KB

english, 2007

25

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

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

Journal:

Inorganic Chemistry

Year:

2014

Language:

english

File:

PDF, 1016 KB

english, 2014

26

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

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

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 739 KB

english, 2014

27

Toward a Mechanistic Understanding of the Photochromism of Dimethyldihydropyrenes

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

Journal:

Journal of Organic Chemistry

Year:

2007

Language:

english

File:

PDF, 295 KB

english, 2007

28

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

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

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 499 KB

english, 2005

29

Arginine52 Controls the Photoisomerization Process in Photoactive Yellow Protein

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

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 131 KB

english, 2008

30

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

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

Journal:

Journal of the American Chemical Society

Year:

2011

Language:

english

File:

PDF, 1.13 MB

english, 2011

31

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

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

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 297 KB

english, 2006

32

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

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

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 486 KB

english, 2006

33

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

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

Journal:

Journal of the American Chemical Society

Year:

2007

Language:

english

File:

PDF, 472 KB

english, 2007

34

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

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

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.13 MB

english, 2013

35

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

Boggio-Pasqua, Martial, Groenhof, Gerrit

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 2.62 MB

english, 2011

36

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

Journal:

Inorganic Chemistry

Year:

2013

Language:

english

File:

PDF, 862 KB

english, 2013

37

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

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

Journal:

Journal of the American Chemical Society

Year:

2002

Language:

english

File:

PDF, 366 KB

english, 2002

38

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

Journal:

Inorganic Chemistry

Year:

2010

Language:

english

File:

PDF, 3.64 MB

english, 2010

39

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

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

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 513 KB

english, 2003

40

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

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

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 448 KB

english, 2008

41

Probing the photophysical capability of mono and bis(cyclometallated) Fe( ii ) polypyridine complexes using inexpensive ground state DFT

Dixon, I. M., Khan, S., Alary, F., Boggio-Pasqua, M., Heully, J.-L.

Journal:

Dalton Transactions

Year:

2014

Language:

english

File:

PDF, 2.69 MB

english, 2014

42

Trajectory surface hopping study of the C + CH reaction

Halvick, Ph., Boggio-Pasqua, M., Bonnet, L., Voronin, A. I., Rayez, J.-C.

Journal:

Physical Chemistry Chemical Physics

Year:

2002

Language:

english

File:

PDF, 224 KB

english, 2002

43

Global analytical representations of the three lowest potential energy surfaces of C2H, and rate constant calculations for the C(3P)+CH(2Π) reaction

Boggio-Pasqua, M., Voronin, A. I., Halvick, Ph., Rayez, J.-C.

Journal:

Physical Chemistry Chemical Physics

Year:

2000

Language:

english

File:

PDF, 205 KB

english, 2000

44

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

Journal:

Chemistry - A European Journal

Year:

2015

Language:

english

File:

PDF, 1.04 MB

english, 2015

45

Coupled ab initio potential energy surfaces for the two lowest 2 A′ electronic states of the C 2 H molecule

BOGGIO-PASQUA, M., VORONIN, A. I., HALVICK, PH., RAYEZ, J.-C., VARANDAS, A. J. C.

Journal:

Molecular Physics

Year:

2000

Language:

english

File:

PDF, 1.02 MB

english, 2000

46

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.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 569 KB

english, 2004

47

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

Boggio-Pasqua, Martial, Garavelli, Marco

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 384 KB

english, 2015

48

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

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

Journal:

Chemistry – An Asian Journal

Year:

2014

Language:

english

File:

PDF, 400 KB

english, 2014

49

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

Journal:

Dalton Transactions

Year:

2015

Language:

english

File:

PDF, 918 KB

english, 2015

50

Chromophore Protonation State Controls Photoswitching of the Fluoroprotein asFP595

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

Journal:

PLoS Computational Biology

Year:

2008

Language:

english

File:

PDF, 759 KB

english, 2008