Publications by authors named "Martial Boggio-Pasqua"

57Publications

Computational and Crystallographic Examination of Naphthoquinone Based Diarylethene Photochromes.

Molecules 2020 Jun 5;25(11). Epub 2020 Jun 5.

Department of Chemistry, the Pennsylvania State University at Hazleton, Hazleton, PA 18202, USA.

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http://dx.doi.org/10.3390/molecules25112630DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7321381PMC
June 2020

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

Molecules 2020 Jun 4;25(11). Epub 2020 Jun 4.

Laboratoire de Chimie et Physique Quantiques, IRSAMC, CNRS/Université Toulouse 3, 118 route de Narbonne, 31062 Toulouse, France.

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http://dx.doi.org/10.3390/molecules25112613DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7321186PMC
June 2020

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

Chemphyschem 2020 Jul 25;21(14):1571-1577. Epub 2020 Jun 25.

LCPQ UMR 5626, CNRS et Université Toulouse III - Paul Sabatier, 118 route de Narbonne, 31062, Toulouse, France.

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http://dx.doi.org/10.1002/cphc.202000304DOI Listing
July 2020

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

J Chem Theory Comput 2020 Jun 20;16(6):3720-3736. Epub 2020 May 20.

CEISAM UMR 6230, CNRS, Université de Nantes, F-44000 Nantes, France.

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http://dx.doi.org/10.1021/acs.jctc.0c00227DOI Listing
June 2020

Early Relaxation Dynamics in the Photoswitchable Complex trans-[RuCl(NO)(py) ].

Chemistry 2020 Apr 12. Epub 2020 Apr 12.

lnstitute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Strasse 17, 1090, Vienna, Austria.

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http://dx.doi.org/10.1002/chem.202000507DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7539916PMC
April 2020

All Visible Light Switch Based on the Dimethyldihydropyrene Photochromic Core.

J Phys Chem Lett 2020 Apr 23;11(7):2682-2688. Epub 2020 Mar 23.

Université Grenoble Alpes, DCM UMR 5250, F-38000 Grenoble, France.

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http://dx.doi.org/10.1021/acs.jpclett.0c00408DOI Listing
April 2020

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

J Phys Chem A 2020 Feb 17;124(8):1567-1579. Epub 2020 Feb 17.

Laboratoire de Chimie et Physique Quantiques , UMR 5626, IRSAMC, CNRS et Université Toulouse 3 , 118 Route de Narbonne , 31062 Toulouse , France.

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http://dx.doi.org/10.1021/acs.jpca.9b11262DOI Listing
February 2020

A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules.

J Chem Theory Comput 2020 Mar 6;16(3):1711-1741. Epub 2020 Feb 6.

CEISAM Lab, UMR 6230, Université de Nantes, CNRS, F-44000 Nantes, France.

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http://dx.doi.org/10.1021/acs.jctc.9b01216DOI Listing
March 2020

Excited state tracking during the relaxation of coordination compounds.

J Comput Chem 2019 05 23;40(14):1420-1428. Epub 2019 Feb 23.

Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Life and Health Sciences (i-CLeHS), FRE 2027, F-75005 Paris, France.

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http://dx.doi.org/10.1002/jcc.25800DOI Listing
May 2019

Theoretical Rationalization of the Dual Photophysical Behavior of C.

J Phys Chem A 2019 Mar 20;123(9):1824-1829. Epub 2019 Feb 20.

Laboratoire de Chimie et Physique Quantiques , UMR 5626, IRSAMC, CNRS et Université Toulouse 3 , 118 route de Narbonne , 31062 Toulouse , France.

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http://dx.doi.org/10.1021/acs.jpca.8b11761DOI Listing
March 2019

Reference Energies for Double Excitations.

J Chem Theory Comput 2019 Mar 13;15(3):1939-1956. Epub 2019 Feb 13.

Laboratoire CEISAM (UMR 6230), CNRS , Université de Nantes , 44399 Cedex 3 Nantes , France.

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http://dx.doi.org/10.1021/acs.jctc.8b01205DOI Listing
March 2019

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

Nat Commun 2018 05 18;9(1):1989. Epub 2018 May 18.

Department of Chemistry and Chemistry Institute of Functional Materials, Pusan National University, Busan, 46241, Republic of Korea.

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http://dx.doi.org/10.1038/s41467-018-04351-0DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5959936PMC
May 2018

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

J Chem Theory Comput 2017 Dec 28;13(12):6120-6130. Epub 2017 Nov 28.

Laboratoire de Chimie et Physique Quantiques, UMR 5626, IRSAMC, CNRS et Université Toulouse 3 , 118 route de Narbonne, 31062 Toulouse, France.

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http://dx.doi.org/10.1021/acs.jctc.7b00982DOI Listing
December 2017

A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes.

Molecules 2017 Oct 6;22(10). Epub 2017 Oct 6.

Laboratoire de Chimie et Physique Quantiques, IRSAMC, CNRS et Université Toulouse 3, 118 route de Narbonne, 31062 Toulouse, France.

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http://www.mdpi.com/1420-3049/22/10/1667
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http://dx.doi.org/10.3390/molecules22101667DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6151532PMC
October 2017

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

J Chem Theory Comput 2017 Sep 22;13(9):4123-4145. Epub 2017 Aug 22.

Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna , Währinger Straße 17, A-1090 Vienna, Austria.

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http://dx.doi.org/10.1021/acs.jctc.7b00379DOI Listing
September 2017

Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes?

J Mol Model 2016 Nov 29;22(11):284. Epub 2016 Oct 29.

Laboratoire de Chimie et Physique Quantiques, UMR 5626, IRSAMC, CNRS et Université de Toulouse, 118 route de Narbonne, 31062, Toulouse, France.

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http://dx.doi.org/10.1007/s00894-016-3138-2DOI Listing
November 2016

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

Inorg Chem 2015 Sep 14;54(17):8310-8. Epub 2015 Aug 14.

Laboratoire de Chimie et Physique Quantiques, UMR 5626, IRSAMC, CNRS et Université de Toulouse , 118 route de Narbonne, 31062 Toulouse, France.

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http://dx.doi.org/10.1021/acs.inorgchem.5b00998DOI Listing
September 2015

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

Dalton Trans 2015 Aug;44(30):13498-503

Laboratoire de Chimie et Physique Quantiques, UMR 5626 CNRS/Université Paul Sabatier-Toulouse III, Toulouse, France.

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http://dx.doi.org/10.1039/c5dt01214gDOI Listing
August 2015

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

J Phys Chem A 2015 Jun 28;119(23):6024-32. Epub 2015 Jan 28.

‡Laboratoire de Chimie (UMR5182), École Normale Supérieure de Lyon/CNRS et Université de Lyon 1, Lyon, France.

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http://dx.doi.org/10.1021/jp5118773DOI Listing
June 2015

A multi-addressable switch based on the dimethyldihydropyrene photochrome with remarkable proton-triggered photo-opening efficiency.

Chemistry 2015 Jan 30;21(1):455-67. Epub 2014 Oct 30.

Univ. Grenoble Alpes, DCM UMR 5250, 38000 Grenoble (France); CNRS, DCM UMR 5250, 38000 Grenoble (France).

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http://dx.doi.org/10.1002/chem.201404858DOI Listing
January 2015

Unravelling the S → O linkage photoisomerization mechanisms in cis- and trans-[Ru(bpy)2(DMSO)2](2+) using density functional theory.

Inorg Chem 2014 Jul 16;53(13):6752-60. Epub 2014 Jun 16.

Laboratoire de Chimie et Physique Quantiques, UMR 5626 CNRS/Université Paul Sabatier-Toulouse III , 118 route de Narbonne, 31062 Toulouse, France.

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http://dx.doi.org/10.1021/ic500546qDOI Listing
July 2014

The (N4C2)2- donor set as promising motif for bis(tridentate) iron(II) photoactive compounds.

Inorg Chem 2013 Dec 18;52(23):13369-74. Epub 2013 Nov 18.

Laboratoire de Chimie et Physique Quantiques, UMR 5626, CNRS/Université Paul Sabatier-Toulouse III , 118 route de Narbonne, Toulouse, France.

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http://dx.doi.org/10.1021/ic402453pDOI Listing
December 2013

Theoretical investigation of phosphinidene oxide polypyridine ruthenium(II) complexes: toward the design of a new class of photochromic compounds.

J Phys Chem A 2013 Dec 22;117(48):12821-30. Epub 2013 Nov 22.

Laboratoire de Chimie et Physique Quantiques-IRSAMC, CNRS et Université de Toulouse , 118 route de Narbonne, 31062 Toulouse Cedex 09, France.

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http://dx.doi.org/10.1021/jp408898nDOI Listing
December 2013

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

Phys Chem Chem Phys 2014 Jan;16(2):581-7

Laboratoire Francis Perrin, CNRS-URA 2453, CEA, IRAMIS, Service des Photons Atomes et Molécules, F-91191 Gif-sur-Yvette Cedex, France.

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http://dx.doi.org/10.1039/c3cp52923aDOI Listing
January 2014

Giant Ising-type magnetic anisotropy in trigonal bipyramidal Ni(II) complexes: experiment and theory.

J Am Chem Soc 2013 Feb 15;135(8):3017-26. Epub 2013 Feb 15.

Laboratoire de Chimie et Physique Quantiques, Université de Toulouse 3, 118 route de Narbonne, 31062 Toulouse cedex 06, France.

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http://pubs.acs.org/doi/10.1021/ja308146e
Publisher Site
http://dx.doi.org/10.1021/ja308146eDOI Listing
February 2013

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

Phys Chem Chem Phys 2012 Jun 26;14(22):7912-28. Epub 2012 Apr 26.

Laboratoire de Chimie et Physique Quantiques - IRSAMC, CNRS et Université de Toulouse, 31062 Toulouse, France.

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http://dx.doi.org/10.1039/c2cp23628aDOI Listing
June 2012

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

Chem Commun (Camb) 2012 Jan 28;48(5):741-3. Epub 2011 Nov 28.

Laboratoire de Chimie de Coordination, CNRS, 205 route de Narbonne, 31077 Toulouse Cedex, France.

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http://dx.doi.org/10.1039/c1cc15737jDOI Listing
January 2012

Adiabatic versus nonadiabatic photoisomerization in photochromic ruthenium sulfoxide complexes: a mechanistic picture from density functional theory calculations.

J Am Chem Soc 2011 Jun 27;133(24):9172-4. Epub 2011 May 27.

Laboratoire de Chimie et Physique Quantiques-IRSAMC, CNRS et Université de Toulouse, 31062 Toulouse, France.

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http://dx.doi.org/10.1021/ja201625bDOI Listing
June 2011

Controlling the photoreactivity of the photoactive yellow protein chromophore by substituting at the p-coumaric acid group.

J Phys Chem B 2011 Jun 11;115(21):7021-8. Epub 2011 May 11.

Laboratoire de Chimie et Physique Quantiques, IRSAMC, CNRS et Université de Toulouse, Toulouse, France.

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http://dx.doi.org/10.1021/jp108977xDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3102441PMC
June 2011

Towards the limit of atropochiral stability: H-MIOP, an N-heterocyclic carbene precursor and cationic analogue of the H-MOP ligand.

Chemistry 2011 Apr 23;17(18):5110-5. Epub 2011 Mar 23.

CNRS, LCC (Laboratoire de Chimie de Coordination), 205, route de Narbonne, 31077 Toulouse, France.

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http://dx.doi.org/10.1002/chem.201100205DOI Listing
April 2011

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

Inorg Chem 2010 Oct;49(19):8862-72

Laboratoire de Chimie et Physique Quantiques, UMR 5626, IRSAMC, CNRS et Université de Toulouse, 118 route de Narbonne, 31062 Toulouse, France.

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http://dx.doi.org/10.1021/ic1009863DOI Listing
October 2010

Spin-orbit effects on the photophysical properties of Ru(bpy)3(2+).

J Chem Phys 2009 Nov;131(18):184308

Laboratoire de Chimie et Physique Quantiques, UMR 5626, IRSAMC, CNRS et Université de Toulouse, 118 route de Narbonne, Toulouse 31062, France.

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http://dx.doi.org/10.1063/1.3254196DOI Listing
November 2009

Hydrogen bonding controls excited-state decay of the photoactive yellow protein chromophore.

J Am Chem Soc 2009 Sep;131(38):13580-1

Laboratoire de Chimie et Physique Quantiques, IRSAMC, CNRS et Universite de Toulouse, Toulouse, France.

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http://dx.doi.org/10.1021/ja904932xDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2749550PMC
September 2009

Ligand selection in Ru(II) complexes for direct one-electron photooxidation of guanine: a combined computational and experimental study.

Chemistry 2009 ;15(12):2759-62

Laboratoire de Chimie et Physique Quantiques, UMR 5626, IRSAMC, CNRS et Université de Toulouse, 118 route de Narbonne, 31062 Toulouse, France.

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http://dx.doi.org/10.1002/chem.200802520DOI Listing
April 2009

Photostability via sloped conical intersections: a computational study of the pyrene radical cation.

J Phys Chem A 2008 Oct 3;112(43):10881-6. Epub 2008 Oct 3.

Department of Chemistry, Imperial College London, London SW7 2AZ, United Kingdom.

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http://dx.doi.org/10.1021/jp8044109DOI Listing
October 2008

Theoretical characterization of the lowest triplet excited states of the tris-(1,4,5,8-tetraazaphenanthrene) ruthenium dication complex.

Inorg Chem 2008 Jun 21;47(12):5259-66. Epub 2008 May 21.

Laboratoire de Chimie et Physique Quantiques, IRSAMC, CNRS et Université Paul Sabatier, Toulouse, France.

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http://dx.doi.org/10.1021/ic800246tDOI Listing
June 2008

Chromophore protonation state controls photoswitching of the fluoroprotein asFP595.

PLoS Comput Biol 2008 Mar 21;4(3):e1000034. Epub 2008 Mar 21.

Department of Theoretical and Computational Biophysics, Max-Planck-Institute for Biophysical Chemistry, Göttingen, Germany.

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http://dx.doi.org/10.1371/journal.pcbi.1000034DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2274881PMC
March 2008

Arginine52 controls the photoisomerization process in photoactive yellow protein.

J Am Chem Soc 2008 Mar 23;130(11):3250-1. Epub 2008 Feb 23.

Department of Theoretical and Computational Biophysics, Max-Planck-Institute for Biophysical Chemistry, Am Fassberg 11, 37077 Göttingen, Germany.

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http://dx.doi.org/10.1021/ja078024uDOI Listing
March 2008

Molecular mechanics-valence bond method for planar conjugated hydrocarbon cations.

J Chem Phys 2007 Oct;127(13):134111

Department of Chemistry, Imperial College London, London SW7 2AZ, United Kingdom.

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http://dx.doi.org/10.1063/1.2770719DOI Listing
October 2007

Ultrafast deactivation channel for thymine dimerization.

J Am Chem Soc 2007 Sep 16;129(36):10996-7. Epub 2007 Aug 16.

Department of Chemistry, Imperial College London, London SW7 2AZ, United Kingdom.

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http://dx.doi.org/10.1021/ja073628jDOI Listing
September 2007

Toward a mechanistic understanding of the photochromism of dimethyldihydropyrenes.

J Org Chem 2007 Jun 17;72(12):4497-503. Epub 2007 May 17.

Chemistry Department, Imperial College London, South Kensington Campus, London SW7 2AZ, United Kingdom.

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http://dx.doi.org/10.1021/jo070452vDOI Listing
June 2007

Ultrafast deactivation of an excited cytosine-guanine base pair in DNA.

J Am Chem Soc 2007 May 8;129(21):6812-9. Epub 2007 May 8.

Contribution from the Department of Theoretical and Computational Biophysics, Max-Planck-Institute for Biophysical Chemistry, Am Fassberg 11, D-37077 Göttingen, Germany.

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http://dx.doi.org/10.1021/ja069176cDOI Listing
May 2007

Photostability via sloped conical intersections: a computational study of the excited states of the naphthalene radical cation.

J Phys Chem A 2006 Dec;110(50):13591-9

Contribution from Imperial College London, Chemistry Department, South Kensington Campus, London SW7 2AZ, U.K.

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http://dx.doi.org/10.1021/jp064711gDOI Listing
December 2006

Photoswitching of the fluorescent protein asFP595: mechanism, proton pathways, and absorption spectra.

Angew Chem Int Ed Engl 2007 ;46(4):530-6

Abteilung für theoretische und computergestützte Biophysik, Max-Planck-Institut für Biophysikalische Chemie, Am Fassberg 11, 37077 Göttingen, Germany.

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http://dx.doi.org/10.1002/anie.200602315DOI Listing
April 2007

Photochemical reactivity of 2-vinylbiphenyl and 2-vinyl-1,3-terphenyl: the balance between nonadiabatic and adiabatic photocyclization.

J Am Chem Soc 2006 Aug;128(32):10533-40

Imperial College London, Chemistry Department, South Kensington campus, London SW7 2AZ, United Kingdom.

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http://dx.doi.org/10.1021/ja062901zDOI Listing
August 2006

Photostability via a sloped conical intersection: a CASSCF and RASSCF study of pyracylene.

J Phys Chem A 2005 Oct;109(39):8849-56

Chemistry Department, Imperial College London, South Kensington Campus, London SW7 2AZ, United Kingdom.

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http://dx.doi.org/10.1021/jp053354rDOI Listing
October 2005

Intramolecular charge transfer in 4-aminobenzonitriles does not necessarily need the twist.

J Am Chem Soc 2005 May;127(19):7119-29

Departament de Química Física i Inorgànica, Pl. Imperial Tarraco 1, 43005 Tarragona, Spain.

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http://dx.doi.org/10.1021/ja042413wDOI Listing
May 2005

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

J Chem Phys 2004 May;120(17):7849-60

Department of Chemistry, Imperial College London, South Kensington campus, London SW7 2AZ, United Kingdom.

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http://dx.doi.org/10.1063/1.1690756DOI Listing
May 2004

Dihydroazulene/vinylheptafulvene photochromism: a model for one-way photochemistry via a conical intersection.

J Am Chem Soc 2002 Feb;124(7):1456-70

Department of Chemistry, King's College London, Strand, London WC2R 2LS, UK.

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http://dx.doi.org/10.1021/ja0161655DOI Listing
February 2002