Laboratoire de Chimie et Physique Quantiques - UMR5626

• 72) Excited state tracking during the relaxation of coordination compounds

J. Sanz García, M. Boggio-Pasqua, I. Ciofini, M. Campetella, J. Comput. Chem. 40, 2019, 1420–1428.

• 71) Reference energies for double excitations

P.-F. Loos, M. Boggio-Pasqua, A. Scemama, M. Caffarel, D. Jacquemin, J. Chem. Theory Comput. 15, 2019, 1939–1956.

• 70) Theoretical rationalization of the dual photophysical behavior of C60+

J. Soler, R. Sarkar, M. Boggio-Pasqua, J. Phys. Chem. A 123, 2019, 1824–1829.

• 69) Transient metal-centered states mediate isomerization of a photochromic ruthenium-sulfoxide complex

A. A. Cordones, J. H. Lee, K. Hong, H. Cho, K. Garg, M. Boggio-Pasqua, J. J. Rack, N. Huse, R. W. Schoenlein, Nat. Commun., 2018, 1989.

• 68) Linkage photoisomerization mechanism in a photochromic ruthenium nitrosyl complex : new insights from an MS-CASPT2 study

F. Talotta, J.-L. Heully, F. Alary, I. M. Dixon, L. González, M. Boggio-Pasqua, J. Chem. Theory Comput. 13, 2017, 6120–6130.

• 67) A theoretical study of the N to O linkage photoisomerization efficiency in a series of ruthenium mononitrosyl complexes

J. Sanz García, F. Talotta, F. Alary, I. M. Dixon, J.-L. Heully, M. Boggio-Pasqua, Molecules 22, 2017, 1667.

• 66) Assessing excited state energy gaps with time-dependent density functional theory on Ru(II) complexes

A. J. Atkins, F. Talotta, L. Freitag, M. Boggio-Pasqua, L. González, J. Chem. Theory Comput. 13, 2017, 4123–4145.

• 65) Electrochemical control of the switching process of photochromic dimethyldihydropyrene derivatives

A. Bakkar, F. Lafolet, M. Boggio-Pasqua, D. Jouvenot, E. Saint-Aman, S. Cobo, Chem. Commun. 53, 2017, 9360–9363.

• 64) Efficient photoswitch system combining a dimethyldihydropyrene pyridinium core and ruthenium(II) bis-terpyridine entities

M. Jacquet, F. Lafolet, S. Cobo, F. Loiseau, A. Bakkar, M. Boggio-Pasqua, E. Saint-Aman, G. Royal, Inorg. Chem. 56, 2017, 4357–4368.

• 63) Theoretical mechanistic study of self-sensitized photo-oxygenation and singlet oxygen thermal release in a dimethyldihydropyrene derivative

M. Boggio-Pasqua, M. López Vidal, M. Garavelli, J. Photochem. Photobiol. A 333, 2017, 156–164.

• 62) Modeling diarylethene excited states with ab initio tools : from model systems to large multimers

M. Boggio-Pasqua, A. Perrier, A. Fihey, D. Jacquemin, In Photon-Working Switches, Eds. Y. Yokoyama and K. Nakatani, Springer, 2017, pp. 321–341.

• 61) Relaxation dynamics in photoexcited chiral molecules studied by time-resolved photoelectron circular dichroism : towards chiral femtochemistry

A. Comby, S. Beaulieu, M. Boggio-Pasqua, D. Descamps, F. Légaré, L. Nahon, S. Petit, B. Pons, B. Fabre, Y. Mairesse, V. Blanchet, J. Phys. Chem. Lett. 7, 2016, 4514–4519.

• 60) Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes ?

J. Sanz García, F. Alary, M. Boggio-Pasqua, I. M. Dixon, J.-L. Heully, J. Mol. Model. 22, 2016, 284.

• 59) Self-assembled dimethyldihydropyrene-pyridyl substituted ligands with zinc(II) meso-tetraphenylporphyrin via axial coordination

A. Bakkar, S. Cobo, F. Lafolet, M. Boggio-Pasqua, G. Royal, E. Saint Aman, Dalton Trans. 45, 2016, 16453–16462.

• 58) Pivotal role of a pentacoordinate 3MC state on the photocleavage efficiency of a thioether ligand in ruthenium(II) complexes : A theoretical mechanistic study

A. J. Göttle, F. Alary, M. Boggio-Pasqua, I. M. Dixon, J.-L. Heully, A. Bahreman, S. H. C. Askes, S. Bonnet, Inorg. Chem. 55, 2016, 4448–4456.

• 57) Thermolysis biradical mechanisms in endoperoxides : A challenge for density functional theory ?

M. Boggio-Pasqua, J.-L. Heully, Theor. Chem. Acc. 135, 2016, 9.

• 56) Establishing the two-photon linkage isomerization mechanism in the nitrosyl complex trans-[RuCl(NO)(py)4]2+ by DFT and TDDFT

J. Sanz García, F. Alary, M. Boggio-Pasqua, I. M. Dixon, I. Malfant, J.-L. Heully, Inorg. Chem. 54, 2015, 8310–8318.

• 55) Reversing the relative 3MLCT–3MC order in Fe(II) complexes using cyclometallating ligands : A computational study aiming at luminescent Fe(II) complexes

I. M. Dixon, F. Alary, M. Boggio-Pasqua, J.-L. Heully, Dalton Trans. 44, 2015, 13498–13503.

• 54) The role of extended conical intersection seams in photochromic systems

M. Boggio-Pasqua, M. J. Bearpark, M. A. Robb, AIP Conf. Proc. 1642, 2015, 453–456.

• 53) Rationalization and design of enhanced photoinduced cycloreversion in photochromic dimethyldihydropyrenes by theoretical calculations

M. Boggio-Pasqua, M. Garavelli, J. Phys. Chem. A 119, 2015, 6024–6032.

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

D. Roldan, S. Cobo, F. Lafolet, N. Vilà, C. Bochot, C. Bucher, E. Saint-Aman, M. Boggio-Pasqua, M. Garavelli, G. Royal, Chem. Eur. J. 21, 2015, 455–467.

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

I. M. Dixon, S. Khan, F. Alary, M. Boggio-Pasqua, J.-L. Heully, Dalton Trans. 43, 2014, 15898–15905.

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

A. J. Göttle, F. Alary, I. M. Dixon, J.-L. Heully, M. Boggio-Pasqua, Inorg. Chem. 53, 2014, 6752–6760.

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

F. Knoch, D. Morozov, M. Boggio-Pasqua, G. Groenhof, Comput. Theor. Chem. 1040–1041, 2014, 120–125.

• 49) On the use of reduced active space in CASSCF calculations

M. Boggio-Pasqua, G. Groenhof, Comput. Theor. Chem. 1040–1041, 2014, 6–13.

• 48) 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

E. Lebon, R. Sylvain, R. E. Piau, C. Lanthony, J. Pilmé, P. Sutra, M. Boggio-Pasqua, J.-L. Heully, F. Alary, A. Juris, A. Igau, Inorg. Chem. 53, 2014, 1946–1948.

• 47) Enantiomerization pathway and atropochiral stability of the BINAP ligand : a density functional theory study

J. Sanz Garcia, C. Lepetit, Y. Canac, R. Chauvin, M. Boggio-Pasqua, Chem. Asian J. 9, 2014, 462–465.

• 46) A roaming wavepacket in the dynamics of electronically excited 2-hydroxypyridine

L. Poisson, D. Nandi, B. Soep, M. Hochlaf, M. Boggio-Pasqua, J.-M. Mestdagh, Phys. Chem. Chem. Phys. 16, 2014, 581–587.

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

O. P. J. Vieuxmaire, R. E. Piau, F. Alary, J.-L. Heully, P. Sutra, A. Igau, M. Boggio-Pasqua, J. Phys. Chem. A 117, 2013, 12821–12830.

• 44) The (N4C2)2– donor set as promising motif for bis(tridentate) Fe(II) photoactive compounds

I. Dixon, F. Alary, M. Boggio-Pasqua, J.-L. Heully, Inorg. Chem. 52, 2013, 13369–13374.

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

R. Ruamps, R. Maurice, L. Batchelor, M. Boggio-Pasqua, R. Guillot, A. L. Barra, J. Liu, E.-E. Bendeif, S. Pillet, S. Hill, T. Mallah, N. Guihéry, J. Am. Chem. Soc. 135, 2013, 3017–3026.

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

R. E. Piau, T. Guillon, E. Lebon, N. Perrot, F. Alary, M. Boggio-Pasqua, J.-L. Heully, A. Juris, P. Sutra, A. Igau, New J. Chem. 36, 2012, 2484–2492.

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

M. Boggio-Pasqua, C. F. Burmeister, M. A. Robb, G. Groenhof, Phys. Chem. Chem. Phys. 14, 2012, 7912–7928.

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

E. Lebon, S. Bastin, P. Sutra, L. Vendier, R. E. Piau, I. M. Dixon, M. Boggio-Pasqua, F. Alary, J.-L. Heully, A. Igau, A. Juris, Chem. Commun. 48, 2012, 741–743.

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

A. J. Göttle, I. M. Dixon, F. Alary, J.-L. Heully, M. Boggio-Pasqua, J. Am. Chem. Soc. 133, 2011, 9172–9174.

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

M. Boggio-Pasqua, G. Groenhof, J. Phys. Chem. B 115, 2011, 7021–7028.

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

I. Abdellah, M. Boggio-Pasqua, Y. Canac, C. Lepetit, C. Duhayon, R. Chauvin, Chem. Eur. J. 17, 2011, 5110–5115.

• 36) Theoretical investigation on the photophysical properties of model ruthenium complexes with diazabutadiene ligands Ru(bpy)3–x(dab)x 2+ (x=1–3)

T. Guillon, M. Boggio-Pasqua, F. Alary, J.-L. Heully, E. Lebon, P. Sutra, A. Igau, Inorg. Chem. 49, 2010, 8862–8872.

• 35) Computer simulations of photobiological processes : the effect of the protein environment

G. Groenhof, M. Boggio-Pasqua, L. V. Schäfer, M. A. Robb, Adv. Quantum Chem. 59, 2010, 181–212.

• 34) Fluorescence of the perylene radical cation and an inaccessible D0/D1 conical intersection : An MMVB, RASSCF and TD-DFT computational study

A. M. Tokmachev, M. Boggio-Pasqua, D. Mendive-Tapia, M. J. Bearpark, M. A. Robb, J. Chem. Phys. 132, 2010, 044306.

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

J.-L. Heully, F. Alary, M. Boggio-Pasqua, J. Chem. Phys. 131, 2009, 184308.

• 32) Hydrogen bonding controls excited-state decay of the photoactive yellow protein chromophore

M. Boggio-Pasqua, M. A. Robb, G. Groenhof, J. Am. Chem. Soc. 131, 2009, 13580–13581.

• 31) Excited state dynamics in biomolecules

G. Groenhof, L. V. Schäfer, M. Boggio-Pasqua, M. A. Robb, In Handbook of Molecular Biophysics, Ed. H. Bohr, Wiley, New York, 2009, pp. 93–134.

• 30) Counterintuitive absence of an excited-state intramolecular charge transfer reaction with 2,4,6-tricyanoanilines. Experimental and computational results

K. A. Zachariasse, S. I. Druzhinin, V. A. Galievsky, S. Kovalenko, T. A. Senyushkina, P. Mayer, M. Noltemeyer, M. Boggio-Pasqua, M. A. Robb, J. Phys. Chem. A 113, 2009, 2693–2710.

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

M. Boggio-Pasqua, P. Vicendo, M. Oubal, F. Alary, J.-L. Heully, Chem. Eur. J. 15, 2009, 2759–2762.

• 28) Photostability via sloped conical intersections : a computational study of the pyrene radical cation

A. M. Tokmachev, M. Boggio-Pasqua, M. J. Bearpark, M. A. Robb, J. Phys. Chem. A 112, 2008, 10881–10886.

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

F. Alary, M. Boggio-Pasqua, J.-L. Heully, C. Marsden, P. Vicendo, Inorg. Chem. 47, 2008, 5259–5266.

• 26) Methods for controlling photochemical reactivity : applications to photochemical switches and photostability

M. Boggio-Pasqua, M. J. Bearpark, M. A. Robb, The Spectrum 21, 2008, 28–31.

• 25) Chromophore protonation state controls photoswitching of the fluoroprotein asFP595

L. V. Schäfer, G. Groenhof, M. Boggio-Pasqua, M. A. Robb, H. Grubmüller, PLoS Comput. Biol. 4, 2008, e1000034.

• 24) Arginine52 controls the photoisomerization process in photoactive yellow protein

G. Groenhof, L. V. Schäfer, M. Boggio-Pasqua, H. Grubmüller, M. A. Robb, J. Am. Chem. Soc. 130, 2008, 3250–3251.

• 23) Ultrafast deactivation channel for thymine dimerization

M. Boggio-Pasqua, G. Groenhof, L. V. Schäfer, H. Grubmüller, M. A. Robb, J. Am. Chem. Soc. 129, 2007, 10996–10997.

• 22) Molecular mechanics-valence bond method for planar conjugated hydrocarbon cations

K. F. Hall, A. M. Tokmachev, M. J. Bearpark, M. Boggio-Pasqua, M. A. Robb, J. Chem. Phys. 127, 2007, 134111.

• 21) CASSCF calculations for photoinduced processes in large molecules : choosing when to use the RASSCF, ONIOM and MMVB approximations

M. J. Bearpark, F. Ogliaro, T. Vreven, M. Boggio-Pasqua, M. J. Frisch, S. M. Larkin, M. Morrison, M. A. Robb, J. Photochem. Photobiol. A 190, 2007, 207–227.

• 20) Ultrafast deactivation of an excited cytosine-guanine base pair in DNA

G. Groenhof, L. V. Schäfer, M. Boggio-Pasqua, M. Goette, H. Grubmüller, M. A. Robb, J. Am. Chem. Soc. 129, 2007, 6812–6819.

• 19) Towards a mechanistic understanding of the photochromism of dimethyldihydropyrenes

M. Boggio-Pasqua, M. J. Bearpark, M. A. Robb, J. Org. Chem. 72, 2007, 4497–4503.

• 18) Photoswitching of the fluorescent protein asFP595 : mechanism, proton pathways, and absorption spectra

L. V. Schäfer, G. Groenhof, A. R. Klingen, G. M. Ullmann, M. Boggio-Pasqua, M. A. Robb, H. Grubmüller, Angew. Chem. Int. Ed. 46, 2007, 530–536.

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

K. F. Hall, M. Boggio-Pasqua, M. J. Bearpark, M. A. Robb, J. Phys. Chem. A 110, 2006, 13591–13599.

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

M. Boggio-Pasqua, M. J. Bearpark, F. Ogliaro, M. A. Robb, J. Am. Chem. Soc. 128, 2006, 10533–10540.

• 15) Excited states of conjugated hydrocarbons using the Molecular Mechanics – Valence Bond (MMVB) method : conical intersections and dynamics

M. J. Bearpark, M. Boggio-Pasqua, M. A. Robb, F. Ogliaro, Theor. Chem. Acc. 116, 2006, 670–682.

• 14) Photostability via a sloped conical intersection : a CASSCF and RASSCF study of pyracylene

M. Boggio-Pasqua, M. J. Bearpark, M. A. Robb, J. Phys. Chem. A 109, 2005, 8849–8856.

• 13) Intramolecular charge transfer in 4-aminobenzonitriles does not necessarily need the twist

I. Gómez, M. Reguero, M. Boggio-Pasqua, M. A. Robb, J. Am. Chem. Soc. 127, 2005, 7119–7129.

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

M. Boggio-Pasqua, M. J. Bearpark, M. Klene, M. A. Robb, J. Chem. Phys. 120, 2004, 7849–7860.

• 11) Conical intersections and photochemical mechanisms : characterizing the conical intersection hyperline using gradients, second derivatives, and dynamics

M. A. Robb, M. J. Bearpark, M. Boggio-Pasqua, P. A. Hunt, M. Paterson, M. Olivucci, L. Blancafort, G. Groenhof, In Quantum Dynamics at Conical Intersections, Eds. S. Althorpe and G. Worth, CCP6, Warrington, 2004, pp.1–3.

• 10) Can diarylethene photochromism be explained by a reaction path alone ? A CASSCF study with model MMVB dynamics

M. Boggio-Pasqua, M. Ravaglia, M. J. Bearpark, M. Garavelli, M. A. Robb, J. Phys. Chem. A 107, 2003, 11139–11152.

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

M. J. Bearpark, M. Boggio-Pasqua, Theor. Chem. Acc. 110, 2003, 105–114.

• 8) Dihydroazulene/Vinylheptafulvene photochromism : A model for one-way photochemistry via a conical intersection

M. Boggio-Pasqua, M. J. Bearpark, P. A. Hunt, M. A. Robb, J. Am. Chem. Soc. 124, 2002, 1456–1470.

• 7) Visible emission from the vibrationally hot C2H radical following vacuum-ultraviolet photolysis of acetylene : Experiment and theory

S. Boyé, A. Campos, S. Douin, C. Fellows, D. Gauyacq, N. Shafizadeh, P. Halvick, M. Boggio-Pasqua, J. Chem. Phys. 116, 2002, 8843–8855.

• 6) Trajectory surface hopping study of the C + CH reaction

P. Halvick, M. Boggio-Pasqua, L. Bonnet, A. I. Voronin, J.-C. Rayez, Phys. Chem. Chem. Phys. 4, 2002, 2560–2567.

• 5) Coupled ab initio potential energy surfaces for the two lowest 2A’ electronic states of the C2H molecule

M. Boggio-Pasqua, A. I. Voronin, P. Halvick, J.-C. Rayez, A. J. C. Varandas, Mol. Phys. 98, 2000, 1925–1938.

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

M. Boggio-Pasqua, A. I. Voronin, P. Halvick, J.-C. Rayez, Phys. Chem. Chem. Phys. 2, 2000, 1693–1700.

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

M. Boggio-Pasqua, A. I. Voronin, P. Halvick, J.-C. Rayez, J. Mol. Struct. (Theochem) 531, 2000, 159–167.

• 2) Ab initio study of the potential energy surfaces for the reaction C + CH → C2 + H

M. Boggio-Pasqua, P. Halvick, M.-T. Rayez, J.-C. Rayez, J.-M. Robbe, J. Phys. Chem. A 102, 1998, 2009–2015.

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

M. Kreissler, L. Lavialle, M. Boggio-Pasqua, Y. Hannachi, J. Mol. Struct. (Theochem) 542, 1998, 55–66.