Group Publications

A. J. Gillett, Y. Puttisong, C. Tonnelé, G. Londi, M. Catherin, G. Ricci, D. M. L. Unson, D. Casanova, F. Castet, E. Zaborova, E. W. Evans, B. H. Drummond, P. J. Conaghan, L.-S. Cui, Y. Olivier, F. Fages, D. Beljonne, R. H. Friend
Spontaneous exciton dissociation enables spin state interconversion in delayed fluorescence organic semiconductors
Nat. Commun., 2021, 12, 6640

K. M. Hickson, P. Larrégaray, L. Bonnet, T González-Lezana
The kinetics of X + H2 reactions (X = C(1D), N(2D), O(1D), S(1D)) atlow temperature: recent combined experimental and theoretical investigations
International Reviews in Physical Chemistry, 2021, 40, 457

L. Lescos, P. Beaujean, C. Tonnelé, P. Aurel, M. Blanchard-Desce, V. Rodriguez, M. de Wergifosse, B. Champagne, L. Muccioli, F. Castet
Self-assembling, structure and nonlinear optical properties of fluorescent organic nanoparticles in water
Phys. Chem. Chem. Phys., 2021, DOI: 10.1039/D1CP03741B

C. Naim, F. Castet, E. Matito
Impact of Van der Waals interactions on structural and nonlinear optical properties of azobenzene switches
Phys. Chem. Chem. Phys., 2021, 23, 21227

C. Bouquiaux, F. Castet, B. Champagne
Unravelling the Effects of Cholesterol on the Second-Order Nonlinear Optical Responses of Di-8-ANEPPS Dye Embedded in Phosphatidylcholine Lipid Bilayers
J. Phys. Chem. B, 2021, 125, 10195

N. Hertl, R. Martin-Barrios, O. Galparsoro, P. Larrégaray, D. J. Auerbach, D. Schwarzer, A. M. Wodtke, and A. Kandratsenka
Random Force in Molecular Dynamics with Electronic Friction
J. Phys. Chem. C., 2021, doi : 10.1021/acs.jpcc.1c03436

R. Martin Barrios, O. Galparsoro, A. Martinez Mesa, Ll. Uranga-Pina, C. Crespos, P. Larrégaray
Translational Inelasticity of Hydrogen Atoms Scattering off Hydrogen-Covered W(110) Surfaces
J. Phys. Chem. C., 2021, doi : 10.1021/acs.jpcc.1c03211

P. Larrégaray, L. Bonnet
Including tunneling into the classical cross sections and rate constants for the N(2D)+H2 (v=0, j=0) reaction
Theo. Chem. Acc., 2021, doi : 10.1007/s00214-021-02749-6

T. González-Lezana, P. Larrégaray, L. Bonnet
Statistical Investigation of the S(1D)+HD reaction in the Quantum Regime
Chem. Phys. Lett., 2021, doi : 10.1016/j.cplett.2020.138228

J. Grondin, C. Aupetit, J.-M. Vincent, R. Méreau, T. Tassaing
Visible-light induced photochemistry of Electron Donor-AcceptorComplexes in Perfluoroalkylation Reactions: Investigation of halogenbonding interactions through UV–Visible absorption and Ramanspectroscopies combined with DFT calculations
J. Mol. Liq., 2021, 333, 115993

P. A. Peixoto, M. El Assal, A. Cornu, I. Chataigner, F. Castet, R. Coffinier, C. Bosset, D. Deffieux, L. Pouységu, S. Quideau
Bispericyclic Diels–Alder dimerization of ortho-quinols in natural product (bio)synthesis – Chemical 6-step synthesis of (+)-maytenone
Angew. Chem. int. Ed. 2021, 10.1002/anie.202103410

R. Cranston, M. C. Vebber, N. A. Rice, C. Tonnelé, F. Castet, L. Muccioli, J. Brusso, B. H. Lessard
N-type Solution-Processed Tin versus Silicon Phthalocyanines: Improved Organic Thin Film Transistors but Unfavourable in Organic Photovoltaics
ACS Appl. Electron. Mater., 2021, 10.1021/acsaelm.1c00114

T. N. Ramos, F. Castet, B. Champagne
Second Harmonic Generation Responses of Ion-Pairs Revealing the Formation of Dimeric Aggregates
J. Phys. Chem. B 2021, 125, 3386

C. Gonçalves, R. Méreau, V. Nazabal, C. Boussard-Pledel , C. Roiland, E. Furet, M. Deschamps, B. Bureau and M. Dussauze
Study of the Ge20Te80-xSex glassy structures by combining solid state NMR, vibrational spectroscopies and DFT modelling
J. Solid State Chem., 2021, 297, 122062

R. Cranston, M. C. Vebber, J. F. Berbigier, N. Rice, C. Tonnelé, Z. Comeau, N. T. Boileau, A. J. Shuhendler, F. Castet, L. Muccioli, T. L. Kelly, B. H. Lessard
Thin film engineering of solution processable n-type silicon phthalocyanines for organic thin-film transistors
ACS Applied Materials & Interfaces, 2021, DOI: 10.1021/acsami.0c17657

B. King, O. A. Melville, N. A. Rice, S. Kashani, C. Tonnelé, H. Raboui, S. Swaraj, K. Lochhead, T. M. Grant, T. McAfee, T. P. Bender, H. Ade, F. Castet, L. Muccioli, B. H. Lessard
Silicon phthalocyanines for n-type organic thin-film transistors: development of structure-property relationships
ACS Applied Electronic Materials, 2021, DOI: 10.1021/acsaelm.0c00871

A. Rodriguez Fernandez, L. Bonnet, P. Larregaray, R. Diez Muino
Ab-initio molecular dynamics of hydrogen on tungsten surfaces
Phys. Chem. Chem. Phys., 2021, doi : 10.1039/d0cp05423b

F. Castet, A. Gillet, F. Bureš, A. Plaquet, V. Rodriguez and B. Champagne
Second-order nonlinear optical properties of Λ-shaped pyrazine derivatives
Dyes and Pigments., 2021, 184, 108850

I. Bonnin, R. Méreau, T. Tassaing and K. De Oliveira Vigier
One-pot synthesis of isosorbide from cellulose or lignocellulosic biomass: a challenge?
Beilstein J. Org. Chem. 2020, 16, 1713

J. C. Rayez
Une conférence bien faite peut-être suivie avec autant de plaisir qu'un bon cours
Bulletin de l'Union des Physiciens (BUP - 114ème année), 2020, 1023, 357

O. Denis-Alpizar and T. Stoecklin
Rotational relaxation of H2S by collision with He
A&A, 2020, 638, A31

O. Denis-Alpizar, T. Stoecklin, A. Dutrey, S. Guilloteau
Rotational relaxation of HCO+ and DCO+ by collision with H2
Mon. Not. R. Astron, Soc., 2020, 497, 4276

M. Lara-Moreno, P. Halvick, and T. Stoecklin
Predissociation spectra of the ³⁵Cl−(H₂) complex and its isotopologue ³⁵Cl−(D₂)
Phys. Chem. Chem. Phys., 2020, 22, 25552

Lionel A. Truflandier, Rivo M. Dianzinga and David R. Bowler
Notes on density matrix perturbation theory
J. Chem. Phys., 2020, 153, 164105

L. Bonnet
Semiclassical Initial Value Representation : from Möller to Miller
J. Chem. Phys., 2020, 153, 174102

T. González-Lezana, P. Larrégaray and L. Bonnet
Statistical Investigation of the S(1D)+HD reaction in the Quantum Regime
Chem. Phys. Lett. (2020), doi : 10.1016/j.cplett.2020.138228

D. Nunez-Reyes, C. Bray, K.M. Hickson, P. Larrégaray, L. Bonnet and T. González-Lezana
Experimental and Theoretical Studies of the N(2D) + H2 and D2 Reactions
Phys. Chem. Chem. Phys. (2020), doi : 10.1039/d0cp03971c

A. Rodriguez Fernandez, L. Bonnet, C. Crespos, P. Larregaray, R. Diez Muino
When Classical Trajectories Get to Quantum Accuracy : II. The Scattering of Rotationally Excited H2 on Pd(111)
Phys. Chem. Chem. Phys. (2020), doi:10.1039/d0cp02655g

T. Gonzalez Lezana, P. Larregaray, L. Bonnet
The dynamics of the S(1D)+H2/D2 reactions at low temperature via statistical simulations
Quarks (2020), doi : 10.34019/2674-9688.2020.v3.30914

L. Lescos, S. P. Sitkiewicz, M. Blanchard-Desce, P. Beaujean, B. Champagne, E. Matito and F. Castet
Performance of DFT Functionals for Calculating Second-Order Nonlinear Optical Properties of Dipolar Merocyanines
Phys. Chem. Chem. Phys., 2020, 22, 16579

O. Uranga-Barandiaran, D. Casanova and F. Castet
Flavylium fluorophores as near-infrared emitters
ChemPhysChem. 2020, 21, 2243

L. Bonnet, P. Larregaray
Statistical properties of quantum probability fluctuations in complex-forming chemical reactions
J. Chem. Phys., 2020, 152 (8), 084117

M. Catherin, O. Uranga-Barandiaran, A. Brosseau, R. Métivier, G. Canard, A. D'Aléo, D. Casanova, F. Castet, E. Zaborova, F. Fages
Exciton interactions, excimer formation and [2π+2π] photodimerization in nonconjugated curcuminoid-BF2 dimers
Chem. Eur. J. 2020, doi: 10.1002/chem.201905122

L. Atmani, P.-L. Valdenaire, R. J.-M. Pellenq, C. Bichara, H. Van Damme, A. C. T. van Duin, F. J. Ulm, J.-M. Leyssale
Simulating the geological fate of terrestrial organic matter: Lignin vs Cellulose
Energy Fuels 2020, doi: 10.1021/acs.energyfuels.9b03681

P.-L. Valdenaire, R. J.-M. Pellenq, F.-J. Ulm, A. C. T. van Duin, J.-M. Leyssale
Timescale prediction of complex multi-barrier pathways using flux sampling molecular dynamics and 1D kinetic integration: Application to cellulose dehydration
J. Chem. Phys. 2020, 152, 024123

C. Bouquiaux, C. Tonnelé, F. Castet, B. Champagne
Second-Order Nonlinear Optical Properties of an Amphiphilic Dye Embedded in a Lipid Bilayer: A Combined Molecular Dynamics - Quantum Chemistry Study
J. Phys. Chem. B, 2020, 124, 2101

C. Ngassam Tounzoua, B. Grignard, A. Brege, C. Jerome, T. Tassaing, R. Méreau and C. Detrembleur
A Catalytic Domino Approach toward Oxo-Alkyl Carbonates and Polycarbonates from CO2, Propargylic Alcohols, and (Mono- and Di-) Alcohols
ACS Sustainable Chem. Eng., 2020, 8, 9698

F. Monie, B. Grignard, J.-M. Thomassin, R. Méreau, T. Tassaing, C. Jerome, C. Detrembleur
Chemo- and regio-selective additions of nucleophiles to cyclic carbonates for the preparation of self-blowing non-isocyanate polyurethane foams
Angew.Chem. Int.Ed., 2020, 59, 17033

A. R. Ambrozio, J.-M. Leyssale, R. J.-M., Pellenq, R. A. L. de Souza, G. L. Vignoles, W. L. Scopel , J. C. C. Freitas
13C NMR Parameters of Disordered Carbons : Atomistic Simulations, DFT Calculations and Experimental Results
J. Phys. Chem. C, 2020, 124 12784

K. Brymora, W. Khelifi, H. Awada, S. Blanc, L. Hirsch, A. Bousquet, C. Lartigau-Dagron, F. Castet
Comprehensive theoretical and experimental study of near infrared absorbing copolymers based on dithienosilole
Polym. Chem. 2020, 11, 3637

S. Voci, J.-B. Verlhac, F. Polo, G. Clermont, J. Daniel, F. Castet, M. Blanchard-Desce, N. Sojic
Photophysics, Electrochemistry and Efficient Electrochemiluminescence of Trigonal Truxene-core Dyes
Chem. Eur. J. 2020, doi: 10.1002/chem.202000474

R. Beniazza, N. Bayo, D. Jardel, R. Rust, B. Mao, T. Divoux, M. Schmutz, F. Castet, G. Raffy, A. Del Guerzo, N. D. McClenaghan, T. Buffeteau and J.-M. Vincent
A fluorous sodium L-prolinate derivative as a powerful low molecular weight gelator for perfluorocarbons
Chem. Commun. 2020, doi: 10.1039/D0CC02446E

C. Ibarguen-Becerra, C. Crespos, O. Galparsoro and P. Larregaray
Atomic Scattering of H and N on W(100): effect of lattice vibration and electronic excitations on the dynamics
Surf. Sci., 2020, doi: 10.1016/j.susc.2020.121678

A. Nakata, J. S. Baker, S. Y. Mujahed, J. T. L. Poulton, S. Arapan, J. Lin, Z. Raza, S. Yadav, L. Truflandier, T. Miyazaki, D. R. Bowler
Large scale and linear scaling DFT with the CONQUEST code
J Chem. Phys., 2020, 152, 164112, doi: 10.1063/5.0005074

T. Hirakawa, D. R Bowler, T. Miyazaki, Y. Morikawa, L. A. Truflandier
Blue moon ensemble simulation of aquation free energy profiles applied to mono and bifunctional platinum anticancer drugs
J. Comput. Chem., 2020, doi: 10.1002/jcc.26367

C. Mongin, A. Mendez Ardoy, R. Méreau, D. M. Bassani and B. Bibal
Singlet Oxygen Stimulus for Switchable Functional Organic Cages
Chem. Sci., 2020, 11, 1478

A. Brege, R. Méreau, K. McGehee, B. Grignard, C. Detrembleur, C. Jerome and T. Tassaing
The coupling of CO2 with diols promoted by organic dual systems: Towards products divergence via benchmarking of the performance metrics
Journal of CO2 Utilization, 2020, 38, 88

M. Lara-Moreno, T. Stoecklin, P. Halvick, and M. Hochlaf
Quantum tunneling dynamical behaviour on weakly bound complexes: the case of the CO2–N2 dimer
Phys. Chem. Chem. Phys., 2019, 21, 3550

M. Lara-Moreno, T. Stoecklin, P. Halvick
Potential energy surface and rovibrational bound states for the H2-C3N- van der Waals complex
Phys. Chem. Chem. Phys., 2019, 21, 2929

M. Lara-Moreno, T. Stoecklin, P. Halvick and J.C. Loison
New single-center approach of photodetachment and radiative electron attachment: Comparison with other theoretical approaches and with experimental photodetachment data
Phys. Rev. A, 2019, 99, 033412

D. Burdakova, G. Nymann and T. Stoecklin
Close Coupling study of the formation of the Na+ + H2 and Na+ + D2 complexes by radiative association
Mon. Not. R. Astron. Soc., 2019, 485, 5874

M. Lara-Moreno, T. Stoecklin, P. Halvick
Rotational transitions of C3N− induced by collision with H2
Mon. Not. R. Astron. Soc., 2019, 486, 414

G. Guillon, P. Honvault, M. Lepers, F. Lique, T. Stoecklin
Collisions moléculaires en phase gazeuse : récents développements théoriques et perspectives
Reflet de la physique, 2019, 61 :26

M. Lara-Moreno, T. Stoecklin, P. Halvick
Radiative electron attachment and photo-detachment rate constants for linear carbon chains
ACS Earth and Space Chemistry, 2019, 3, 1556

T. Stoecklin, O. Denis-Alpizar, A. Clergerie, P. Halvick, A. Faure, Y. Scribano
Rigid-Bender Close-Coupling Treatment of the Inelastic Collisions of H2O with Para-H2
J. Phys. Chem. A., 2019, 123, 5704

L. Lespade
First Principle Molecular Dynamics of the Oxidation of Methyl‐Hydroxybenzoic Acid Esters by Hydroxyl Radical in Water: Importance of the Number of Hydroxyl Groups
ChemistrySelect., 2019, 4.132, 3791

L. Lespade
Ab initio molecular dynamics of free radical-induced oxidation of ergothioneine
Journal of molecular modeling, 2019, 25.11, 327

A. Rodriguez–Fernandez, L. Bonnet, C. Crespos, P. Larregaray, and R. Diez Muino
When Classical Trajectories Get to Quantum Accuracy: The Scattering of H2 on Pd(111)
J. Phys. Chem. Lett., doi:10.1021/acs.jpclett.9b02742

D. Nuñez-Reyes, K. Hickson, P. Larregaray, L. Bonnet, T. Gonzáe;lez-Lezana, S. Bhowmick, Y. V. Suleimanov
An Experimental and Theoretical Study of the O(1D) + HD Reaction
J. Phys. Chem. A (2019) doi : 10.1021/acs.jpca.9b06133

A. Rivero Santamaria, P.Larregaray, L. Bonnet, F. Dayou, M. Monnerville
The intricate dynamics of the Si(3P)+OH(X2Pi) Reaction
J. Phys. Chem. A (2019) doi : 10.1021/acs.jpca.9b04699

L. Bonnet, P.Larregaray, M. Lara, J.-M. Launay
Theoretical study of barrierLess chemical reactions involving nearly elastic rebound
J. Phys. Chem. A (2019) doi : 10.1021/acs.jpca.9b04938

L. Martin-Gondre, C. Crespos, P.Larregaray
Dynamics of Dissociative Chemisorption of O2 on Cu(100) surface : a Theoretical Study
Surf. Sci. (2019) doi : 10.1016/j.susc.2019.05.006

C. Tonnelé and F. Castet
Nonlinear Optical Properties of Spirocyclo-Hexadine Photoswitches: Insights From DFT Calculations
Photochem. Photobio. Sci., 2019, 18, 2759

C. Tonnelé, B. Champagne, L. Muccioli and F. Castet
Nonlinear Optical Contrast in Azobenzene-Based Self-assembled Monolayers
Chem. Mater. 2019, 31, 6759

W. Khelifi, H. Awada, K. Brymora, S. Blanc, L. Hirsch, F. Castet, A. Bousquet and C. Lartigau-Dagron
Halochromic switch from the 1st to 2nd Near Infrared window of Diazapentalene-Dithienosilole copolymers
Macromolecules 2019, 52, 13, 4820

S. Blázquez, D. González, A. García-Sáez, M. Antinolo, A. Bergeat, F. Caralp, R. Méreau, A. Canosa, B. Ballesteros, J. Albaladejo and E. Jiménez
Experimental and Theoretical Investigation on the OH + CH3C(O)CH3 Reaction at Interstellar Temperatures (T = 11.7–64.4 K)
ACS Earth Space Chem., 2019, 3, 1873
DOI: 10.1021/acsearthspacechem.9b00144

C. Tonnelé, A. Pershin, S. M. Gali, D. Beljonne, A. Lherbier, J.C. Charlier, F. Castet and L. Muccioli
Atomistic Simulations of Charge Transport in Photoswitchable Organic-Graphene Hybrids
J. Phys.: Mater., 2019, 2, 035001

T. M. Grant, N. A. Rice, L. Muccioli, F. Castet, B. H. Lessard
Solution-Processable Tin Phthalocyanines in Organic Thin Film Transistors and as Ternary Additives in Organic Photovoltaics
ACS Appl. Electron. Mater., 2019, 1, 494

S. Manoj Gali, C. Quarti, Y. Olivier, J. Cornil, L. Truflandier, F. Castet, L. Muccioli, D. Beljonne
Impact of structural anisotropy on electro-mechanical response in crystalline organic semiconductors
J. Mat. Chem. C, 2019, 7, 4382

A. Carreras, O. Uranga-Barandiaran, F. Castet, D. Casanova
Photophysics of Molecular Aggregates from Excited State Diabatization
J. Chem. Theory. Comput., 2019, 15, 2320

M. Klausen, V. Dubois, G. Clermont, C. Tonnelé, F. Castet, M. Blanchard-Desce
Dual-wavelength efficient two-photon photorelease of glycine by π-extended dipolar coumarins
Chem. Science, 2019, 10, 4209

M. Chazot, R. Méreau, M. El Amraoui, F. Adamietz, Y. Messaddeq and V. Rodriguez
Multimodal Structural Characterization of Ge-S-I Glasses by Combination of DFT Calculation, IR and Polarized Raman Spectroscopy
J. Phys. Chem. C, 2019, 123, 3758
DOI: 10.1021/acs.jpcc.8b11187

T. Skopak, S. Kroeker, K. Levin, M. Dussauze, R. Méreau, Y. Ledemi, T. Cardinal, E. Fargin and Y. Messaddeq
Structure and Properties of Gallium-Rich Sodium Germano-Gallate Glasses
J. Phys. Chem. C, 2019, 123, 1370
DOI: 10.1021/acs.jpcc.8b08632

A. Pena Torres, H.F. Busnengo, J.I. Juaristi, P. Larrégaray and C. Crespos
Energy dissipation effects on the adsorption dynamics of N2 on W(100)
J. Phys. Chem. C., 2019,
doi : 10.1021/acs.jpcc.8b10173

K. Pielak, F. Bondu, L. Sanguinet, V. Rodriguez, F. Castet and B. Champagne
Acido-Triggered Switching of the Second Order Nonlinear Optical Properties of a Ferrocenyl-Containing Indolino-oxazolidine Derivative
Dyes and Pigments, 2019, 160, 641

F. Vukovic, J.-M. Leyssale, P. Aurel P. and N. A. Marks
Evolution of Threshold Displacement Energy in Irradiated Graphite
Phys. Rev. Appl., 2018, 10, 064040

A. Obliger, P.-L. Valdenaire, N. Capit, F.-J. Ulm, R. J.-M. Pellenq and J.-M. Leyssale
Poroelasticity of methane-loaded mature and immature kerogen from molecular simulations
Langmuir, 2018, 34, 13766

L. Lespade
Ab initio molecular dynamics of electron transfer from gallic acid to small radicals: A comparative study between hydroxyl and nitrogen dioxide radicals
Computational and Theoretical Chemistry, 2018, 1135, 6

J. Espinosa-Garcia and L. Bonnet
Theoretical simulation of experimental imaging results for the isotopic H + CH4/CD4 reactions
Theor. Chem. Acc., 2018, 137, 147

L. Bonnet
Semiclassical initial value theory of rotationally inelastic scattering: Some remarks on the phase index in the interaction picture
J. Chem. Phys., 2018, 148, 194104

L. Bonnet and J. Espinosa-Garcia
Simulation of experimental imaging results for four isotopic variants of the OH + CH4 reaction with a simple and relatively accurate theoretical approach
Chem. Phys. Lett., 2018, 711, 184

C. Ibarguen, P. Larrégaray, A. Pena Torres and C. Crespos
Inelastic Scattering of N2 off W(001) : Reconciling Experiment and Theory at Low Collision Energies
J. Phys. Chem. C., 2018, 122, 28856
doi : 10.1021/acs.jpcc.8b10358

C. Graham, M. Moral, L. Muccioli, Y. Olivier, A. J. Pérez-Jiménez and J. C. Sancho-García
N-doped Cycloparaphenylenes: Tuning Electronic Properties for Applications in Thermally Activated Delayed Fluorescence
Int. J. Quantum Chem., 2018, 118, e25562

M. Y. Wong, S. Kroktus, G. Copley, W. Li, C. Murawski, D. Hall, G. J. Hedley, M. Jaricot, D. B. Cordes, A. M. Z. Slawin, Y. Olivier, D. Beljonne, L. Muccioli, M. Moral, J. C. Sancho-Garcìa, M. C. Gather I. D. W. Samuel and E. Zysman-Colman
Deep Blue Oxadiazole-containing Thermally Activated Delayed Fluorescence Emitters for Organic Light- Emitting Diodes
ACS Appl. Mater. Interfaces, 2018, 10, 33360

M. J. Pereira, M. Matta, L. Hirsch, I. Dufour, A. L. Briseno, S. M. Gali, Y. Olivier, L. Muccioli, A. Crosby, C. Ayela and G. Wantz
Application of rubrene air-gap transistors as sensitive MEMS physical sensors
ACS Appl. Mater. Interfaces, 2018, 10, 41570

R. Meunier-Prest, G. Gruntz, F. Castet, Y. Nicolas, A. Wannebroucq, M. Bouvet, T. Toupance
Electrochemical and spectroelectrochemical behaviors of a tetracyano triphenodioxazine bearing two triisopropylsilylethynyl moieties (TiPS-TPDO-tetraCN) in solution and thin films
ChemElectroChem, 2018, 5, 2863

O. Uranga-Barandiaran, M. Catherin, E. Zaborova, A. d’Alé,o, F. Fages, F. Castet, D. Casanova
Optical Properties of Quadrupolar and Bi-Quadrupolar Dyes: Intra and Inter Chromophoric Interactions
Phys. Chem. Chem. Phys., 2018, 20, 24623

K. Pielak, C. Tonnelé,, L. Sanguinet, E. Cariati, S. Righetto, L. Muccioli, F. Castet, B. Champagne
Dynamical behavior and second harmonic generation responses in acido-triggered molecular switches
J. Phys. Chem. C. 2018, 122, 26160

C. Tonnelé,, B. Champagne, L. Muccioli, F. Castet
Second-order Nonlinear Optical Properties of Stenhouse Photoswitches: Insights from Density Functional Theory
Phys. Chem. Chem. Phys., 2018, 20, 27658

C. Tonnelé, K. Pielak, J. Deviers, L. Muccioli, B. Champagne, F. Castet
Nonlinear Optical Responses Of Self-Assembled Monolayers Functionalized With Indolino-Oxazolidine Photoswitches
Phys. Chem. Chem. Phys., 2018, 20, 21590

O. Galparsoro, A. Martinez, H.F. Busnengo, J. I. Juaristi, C. Crespos, M. Alducin and P. Larregaray
Energy dissipation to tungsten surface upon Hot-Atoms and Eley Rideal recombination of H₂
Phys. Chem. Chem. Phys., 2018, 20, 21334

A. Pena Torres, H.F. Busnengo, J. I. Juaristi, P. Larregaray and C. Crespos
Dynamics of N₂ sticking on W(100) : The decisive role of van der Waals interactions
Phys. Chem. Chem. Phys., 2018, 20, 19326

T. Gonzalez-Lezana, L. Bonnet, P. Larregaray, Y. Wu and W. Bian
The dynamics of the C(1D)+H₂/D₂/HD reactions at low temperature
J. Chem. Phys., 2018, 148, 234305

D. Nunez-Reyez, K. M. Hickson, P. Larregaray, L. Bonnet, T. Gonzalez-Lezana, Y. Suleimanov
A combined theoretical and experimental investigation of the kinetics and dynamics of the O(1D) + D₂ at low temperature
Phys. Chem. Chem. Phys., 2018, 20, 4404

B. Grignard, C. Ngassamtounzoua, S. Gennen, B. Gilbert, R. Méreau, R. , C. Jerome, T. Tassaing and C. Detrembleur
Boosting the catalytic performance of organic salts for the fast and selective synthesis of α‐alkylidene cyclic carbonates from CO₂ and propargylic alcohols
ChemCatChem, 2018, 10, 2584
doi:10.1002/cctc.201800063

R. Méreau, B. Grignard, A. Boyaval, C. Detrembleur, C. Jerome and T. Tassaing
Tetrabutylammonium Salts: Cheap Catalysts for the Facile and Selective Synthesis of α−Alkylidene Cyclic Carbonates from Carbon Dioxide and Alkynols
ChemCatChem, 2018, 10, 956

S. Manoj Gali, M. Matta, B. Lessard, F. Castet, L. Muccioli
Ambipolarity and dimensionality of charge transport in crystalline Group 14 phthalocyanines: a computational study
J. Phys. Chem. C, 2018, 122, 2554

K. Brymora, L. Ducasse, A. Delaure, L. Hirsch, T. Jarrosson, F. Serein-Spirau, R. Peresutti, O. Dautel and F. Castet
Computational design of quadrupolar donor-acceptor-donor molecules with near-infrared light-harvesting capabilities
Dyes and Pigments, 2018, 149, 882

V. Parthasarathy, R. Pandey, P. Kumar Das, F. Castet and M. Blanchard-Desce
Linear and Nonlinear Optical Properties of Tricyanopropylidene-based Merocyanine Dyes: Synergistic Experimental and Theoretical Investigations
Chem. Phys. Chem., 2018, 19, 187

M. Matta, M. J. Pereira, S. M. Gali, D. Thuau, Y. Olivier, A. Briseno, I. Dufour, C. Ayela, G. Wantz, L. Muccioli
Unusual Electromechanical Response in Rubrene Single Crystals
Mater. Horiz. 2018, 5, 41

E. Pefoute, L. Martin-Gondre, J. Ollivier, J-C. Soetens, M. Russina and A. Desmedt
Modeling the THF Clathrate Hydrate Dynamics by combining Molecular Dynamics and Quasi-Elastic Neutron Scattering
Chemical Physics, 2017, 496, 24

L. Atmani, C. Bichara, R. J-M Pellenq, H. Van Damme, A. CT van Duin, Z. Raza, L. A Truflandier, A. Obliger, P. G Kralert, F. J Ulm, J.-M. Leyssale
From cellulose to kerogen: molecular simulation of a geological process
Chem. Sci. 2017, 8, 8325
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Y. Olivier, B. Yurash, L. Muccioli, G. D'Avino, O. Mikhnenko, J. C. Sancho-García, C. Adachi, T.-Q. Nguyen and D. Beljonne
Nature of the singlet and triplet excitations mediating thermally activated delayed fluorescence
Phys. Rev. Mater., 2017, 1, 075602

S. M. Gali, G. D'Avino, P. Aurel, G. Han, Y. Yi, T. Papadopoulos, V. Coropceanu, J.-L. Brédas, G. Hadziioannou, C. Zannoni, L. Muccioli
Energetic fluctuations in amorphous semiconducting polymers: impact on charge-carrier mobility
J. Chem. Phys., 2017, 147, 134904

R. Álvarez-Asencio, M. Matta, L. Muccioli, S. J. Yoon, S. Varghese, S. Y. Park, J. S. Moreno-Ramírez, J. Gierschner, E. Gnecco, C. M. Pina
Molecular-scale shear response of the organic semiconductor β-DBDCS (100) surface
Phys. Rev. B, 2017, 96, 115422

R. Méreau, B. Grignard, A. Boyaval, C. Detrembleur, C. Jerome and T. Tassaing
Tetrabutyl ammonium salts: cheap catalysts for the facile and selective synthesis of α-alkylidene cyclic carbonates from CO2 and alkynol
ChemCatChem, 2017
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B. Champagne, P. Beaujean, M. de Wergifosse, M. Hidalogo Cardenuto, V. Liégeois and F. Castet
Quantum Chemical Methods for Predicting and Interpreting Second-Order Nonlinear Optical Properties: from Small to Extended π-conjugated Molecules
in Frontiers of Quantum Chemistry, Eds. B. Kirtman, H. Nakatsuji, Y. Ozaki, and M. J. Wojcik, 2017, Springer Nature Singapore Pte Ltd

A. Philips, A. Marchenko, L. Truflandier and J. Autschbach
Quadrupolar NMR relaxation from ab initio molecular dynamics: improved sampling and cluster models versus periodic calculations
J. Chem. Theory Comput., 2017, 13, 4397
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A. Marchenko, L. Truflandier and Jochen Autschbach
Uranyl carbonate complexes in aqueous solution and their ligand NMR chemical shifts and 17O quadrupolar relaxation studied by ab initio molecular dynamics
Inorg. Chem., 2017, 56, 7384
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A. Méndez-Ardoy, M. Nagula, Y.-T. Tsai, G. Pecastaings, T. Buffeteau, V. Maurizot, L. Muccioli, F. Castet, I. Huc and D. M. Bassani
Multi-dimensional charge transport in supramolecular helical foldamer assemblies
Chem. Science, 2017, 8, 7251

O. Galparsoro, H.F. Busnengo, J. I. Juaristi, C. Crespos, M. Alducin, and P. Larrégaray
Hot-Atoms Abstraction Dynamics of Hydrogen from Tungsten Surfaces : The Role of Surface Structure
J. Chem. Phys., 2017
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O. Galparsoro, J. I. Juaristi, C. Crespos, M. Alducin, and P. Larrégaray
Stereodynamics of diatom formation through Eley-Rideal Abstraction
J. Phys. Chem. C, 2017
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C.Crespos, J. Decock, P. Larregaray and L. Bonnet
Classical Molecule-Surface Scattering in a Quantum Spirit: Application to H2 / Pd(111) Non Activated Sticking
J. Phys. Chem. C, 2017
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M. Zaky, A. Boyayal, B. Grignard, R. Méreau, C. Detrembleur, C. Jerome and T. Tassaing
On the phase behaviour of oxetane-CO2 and propargylic alcohols-CO2 binary mixtures by in situ infrared micro-spectrometry
J. Supercrit. Fluids., 2017, 128, 308

D. Cortés-Arriagada, A. Toro-Labbe, J. R. Mora, L. Rincón, R. Méreau and F. J. Torres
Theoretical analysis of C–F bond cleavage mediated by cob[I]alamin-based structures
J. Mol. Model., 2017, 23, 264

Y. Olivier, M. Moral, L. Muccioli and J. C. Sancho-García
Dynamic nature of excited states of donor-acceptor TADF materials for OLEDs: how theory can reveal structure-property relationships
J. Mater. Chem. C, 2017, 5, 5718

M. Alves, B. Grignard, R. Méreau, C. Jérôme, T. Tassaing and C. Detrembleur
Organocatalyzed coupling of carbon dioxide with epoxides for the synthesis of cyclic carbonates: catalyst design and mechanistic studies
Catal. Sci. Technol., 2017, 7, 2651

C. Garcia-Fernandez, B. Radola, L. Martin-Gondre, S. Picaud, M.T. Rayez, J.C. Rayez, F.X. Ouf and J. Rubayo-Soneira
A DFT study of the interaction between large PAHs and atomic chlorine or hydrogen chloride molecule: Toward a modelling of the influence of chlorinated species on the trapping of water by soot
Chemical Physics, 2017, 483–484, 46

T. Stoecklin, A. Faure, P. Jankowski, S. Chefdeville, A. Bergeat, C. Naulin, S. B. Morales and M. Costes
Comparative experimental and theoretical study of the rotational excitation of CO by collision with ortho- and para-D2 molecules
Phys. Chem. Chem. Phys., 2017, 19, 189

M. Lara-Moreno, T. Stoecklin and P. Halvick
Rotational (de-) excitation of C3N− by collision with He atoms
Mon. Not. R. Astron. Soc., 2017, 467, 4174

D. Papp, T. Szidarovszky, J. Sarka, E. Matyus, A. G. Csaszar, M. Hochlaf and T. Stoecklin
Complex rovibrational dynamics of the Ar–NO+ complex
Phys. Chem. Chem. Phys., 2017, 19, 8152

G. Werfelli, C. Balanca, T. Stoecklin, B. Kerkeni, and N. Feautrier
Isotopic effects in the collision of CH+ with He
Mon. Not. R. Astron. Soc., 2017, 468, 2582

A. Faure1, P. Halvick, T. Stoecklin, P. Honvault, M. D. Epée Epée, J. Zs. Mezei, O. Motapon, I. F. Schneider, J. Tennyson, O. Roncero, N. Bulut and A. Zanchet
State-to-state chemistry and rotational excitation of CH+
Mon. Not. R. Astron. Soc., 2017, 469, 612

Joaquin Espinosa-Garcia, Laurent Bonnet, and Jose C. Corchado
Theoretical Study of the Pair-Correlated F + CHD3(v = 0,ν1 = 1) Reaction: Effect of CH Stretching Vibrational Excitation
J. Phys. Chem. A, 2017
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L. Bonnet, R. Linguerri, M. Hochlaf, O. Yazidi, P. Halvick, and J. S. Francisco
Full-Dimensional Theory of Pair-Correlated HNCO Photofragmentation
J. Phys. Chem. Lett., 2017
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A. Lavie-Cambot, A. Tron, A. Ducrot, F. Castet, B. Kauffmann, H. Allouchi, J.-L. Pozzo, C. Bonnet and N. D. McClenaghan
Synthetic hydrosoluble ditopic molecular receptors exhibiting Ca²⁺ / Mg²⁺ exchange
Org. Bio. Chem., 2017, 15, 4367

A. Fradon, E. Cloutet, G. Hadziioannou, C. Brochon and F. Castet
Optical Properties of Donor–Acceptor Conjugated Copolymers: A Computational Study
Chem. Phys. Lett. 2017, 678, 9

M. Alves, R. Méreau, B. Grignard, C. Detrembleur, C. Jérôme and T. Tassaing
DFT investigation of the reaction mechanism for the guanidine catalysed ring-opening of cyclic carbonates by aromatic and alkyl-amines
RSC Adv., 2017, 7, 18993
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V. Wakelam, J.-C. Loison, R. Méreau and M. Ruaud
Binding energies: New values and impact on the efficiency of chemical desorption
Molecular Astrophysics, 2017, 6, 22

A. Boyaval, R. Méreau, B. Grignard, C. Detrembleur, C. Jérôme and T. Tassaing
Organocatalytic Coupling of CO2 with a Propargylic Alcohol: A Comprehensive Mechanistic Study
ChemSusChem, 2017, 10, 1241
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M. Alves, B. Grignard, A. Boyaval, R. Méreau, J. De Winter, P. Gerbaux, C. Detrembleur, T. Tassaing and C. Jérôme
Organocatalytic Coupling of CO2 with Oxetane
ChemSusChem, 2017, 10, 1128
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F. Castet, T. Lerychard, K. Pielak, L. Sanguinet, B. Champagne and V. Rodriguez
How Dimerization through a Spiro Junction Modifies the NLO properties of a Push-Pull Organic Dye: Insights from Theory and Hyper-Rayleigh Scattering
ChemPhotoChem, 2017, 1, 93

K. Pielak, F. Bondu, L. Sanguinet, V. Rodriguez, B. Champagne and F. Castet
Second-order nonlinear optical properties of multi-addressable indolino-oxazolidine derivatives: Joint Computational and Hyper-Rayleigh Scattering investigations
J. Phys. Chem. C, 2017, 121, 1851

L. Truflandier, R. Dianzinga and D. Bowler
Communication: Generalized canonical purification for density matrix minimization
J. Chem. Phys. 2016, 144, 091102
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L. Bonnet, J. C. Corchado and J. Espinosa-Garcia
Pair-correlated speed distributions for the OH+CH4/CD4 reactions: Further remarks on their classical trajectory calculations in a quantum spirit
C. R. Chimie, 2016, 19, 571

M. Lara, S. Chefdeville, P. Larregaray, L. Bonnet, J.-M. Launay, M. Costes, C. Naulin and A. Bergeat
S(1D) + ortho-D2 Reaction Dynamics at Low Collision Energies: Complementary Crossed Molecular Beam Experiments and Theoretical Investigations
J. Phys. Chem. A, 2016, 120, 5274

O. M. Roscioni, L. Muccioli, A. Mityashin, J. Cornil and C. Zannoni
Structural Characterization of Alkylsilane and Fluoroalkysilane Self-Assembled Monolayers on SiO2 by Molecular Dynamics Simulations
J. Phys. Chem. C, 2016, 120, 14652

C. Martin, J.-L. Bruneel, F. Castet, A. Fritsch, P.-L. Teissedre, M. Jourdes and F. Guillaume
Spectroscopic and theoretical investigations of phenolic acids in white wines
Food Chem. 2017, 221, 568

M. Lara, S. Chefdeville, P. Larregaray, L. Bonnet, J.-M. Launay, M. Costes, C. Naulin and A. Bergeat
The S(1D) + o-D2 Reaction Dynamics at Low Collision Energies : Complementary Crossed Molecular Beam Experiments and Theoretical Investigations
J. Phys. Chem. A, 2016, 120, 5274

A. Faure, P. Jankowski, T. Stoecklin and K. Szalewicz
On the importance of full-dimensionality in low-energy molecular scattering calculations
Sci Rep., 2016, 6, 28449
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Y. Ajili, T. Trabelsi, O. Denis-Alpizar, T. Stoecklin, A. G. Csazar, M. M. Al-Mogren, J. S. Francisco, M. Hochlaf
Vibrational memory in quantum localized states.
Phys. Rev. A., 2016, 93: 052514

J. Klos, M. Hapka, G. Chalasinski, P. Halvick, and T. Stoecklin
Theoretical study of the buffer-gas cooling and trapping of CrH(X6Σ+) by 3He atoms
J. Chem. Phys., 2016, 145, 214305

O. Galparsoro, R. Pétuya, H.F. Busnengo, J. I. Juaristi, C. Crespos, M. Alducin, and P. Larrégaray
Hydrogen Abstraction from Metal Surfaces: When Electron-Hole Pair Excitations Strongly Affect Hot-Atom Recombination
Phys. Chem. Chem. Phys., 2016
DOI: 10.1039/C6CP06222A

R. Beniazza, R. Atkinson, F. Castet, S. Denisov, N. McClenaghan, D. Lastécouères and J.-M. Vincent
Benzophenone vs Copper/Benzophenone-Photocatalyzed ATRAs: Highly Effective Iodoperfluoroalkylations of Alkenes/Alkynes and Mechanistic Studies
Adv. Synth. Catal., 2016, 358, 2949

M. Hidalgo Cardenuto, F. Castet and B. Champagne
Investigating the First Hyperpolarizability of Liquid Carbon Tetrachloride
RSC Adv., 2016, 6, 99558

K. M. Hickson, J.-C. Loison, D. Nuñez-Reyes and R. Méreau
Quantum Tunneling Enhancement of the C+H₂O and C+D₂O Reactions at Low Temperature
J. Phys. Chem. Lett., 2016, 7, 3641

G. D’Avino, L. Muccioli, F. Castet, C. Poelking, D. Andrienko, Z. G. Soos, J. Cornil and D. Beljonne
Electrostatic phenomena in organic semiconductors: fundamentals and implications for photovoltaics
J. Phys.: Condens. Matter, 2016, 28, 433002

Y. Tsutsui, G. Schweicher, B. Chattopadhyay, T. Sakurai, J.-B. Arlin, C. Ruzié, A. Aliev, A. Ciesielski, S. Colella, A. R. Kennedy, V. Lemaur, Y. Olivier, R. Hadji, L. Sanguinet, F. Castet, S. Osella, D. Dudenko, D. Beljonne, J. Cornil, P. Samorì, S. Seki and Y. H. Geerts
Unraveling Unprecedented Charge Carrier Mobility through Structure Property Relationship of Four Isomers of Didodecylbenzothieno[3,2-b][1]benzothiophene
Adv. Mater., 2016 28, 7106

G. H. Roche, Y.-T. Tsai, S. Clevers, D. Thuau, F. Castet, G. Wantz, Y. H. Geerts, J. J. E. Moreau and O. J. Dautel
The Role of H-bonds in the Solid State Organization of [1]Benzothieno[3,2-b][1]benzothiophene (BTBT) Structures : Bis(hydroxy-hexyl)-BTBT, as a Functional Derivative Offering Efficient Air Stable Organic Field Effect Transistors (OFETs)
J. Mater. Chem. C, 2016, 4, 6742

J. Cornil, F. Castet and D. Beljonne
Modelling organic solar cells: What are the challenges ahead? in Unconventional Thin Film Photovoltaics: Organic and Perovskite Solar Cells
Eds. E. da Como, F. De Angelis, H. Snaith, A. Walker, RSC Publishing, 2016, pp 367-390

M. Alves, R. Méreau, B. Grignard, C. Detrembleur, C. Jerome and T. Tassaing
A comprehensive density functional theory study of the key role of fluorination and dual hydrogen bonding in the activation of the epoxide/CO2 coupling by fluorinated alcohols
RSC Adv., 2016, 6, 36327

T. Stoecklin, Ph. Halvick, M. A. Gannouni, M. Hochlaf, S. Kotochigova and E. R. Hudson
Explanation of efficient quenching of molecular ion vibrational motion by ultracold atoms
Nat. Commun., 2016, 7, 11234

P. Beaujean, F. Bondu, A. Plaquet, F. Raymo, F. Castet, V. Rodriguez and B. Champagne
Oxazines: a new class of second-order nonlinear optical switches
J. Am. Chem. Soc. 2016, 138, 5052

F. Castet and B. Champagne
Switching of the Nonlinear Optical Responses of Anil Derivatives: from Dilute Solutions to the Solid State, in Tautomerism: Concepts and Applications in Science and Technology, First Edition.
Edited by L. Antonov. 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Boschstr. 12, 69469 Weinheim, Germany

V. Parthasarathy, F. Castet, R. Pandey, O. Mongin, P. K. Das and M. Blanchard-Desce
Unprecedented intramolecular cyclization in strongly dipolar extended merocyanine dyes: a route to novel dyes with improved transparency, nonlinear optical properties and thermal stability
Dyes and Pigments, 2016, 130, 70

L. Bonnet and J.C. Rayez
Comment on "Dynamical Derivation of Eyring Equation and the Second-Order Kinetic law"
Int. J. Quantum Chem., 2016, 116, 1267

J. Hoarau and J.C. Rayez
Comment about the use of Monte-Carlo methodology for the representation of atomic electronic densities
ArXiv.org Physics/Chemical Physics 1604.00443 (2016)
and also published in the European Journal of Physics, 2016, 37, 055705

A. Lauraguais, A. El Zein, C. Coeur, E. Obeid, A. Cassez, M. T. Rayez and J.-C. Rayez
Kinetic Study of the Gas-Phase Reactions of Nitrate Radicals with Methoxyphenol Compounds: Experimental and Theoretical Approaches
J. Phys. Chem. A, 2016, 120, 2691

M. L. Gonzalez Martinez, P. Larregaray, J. Rubayo Soneira and J.-C. Rayez
French-Cuban doctoral training in Molecular Chemical Physics : 10 years of a succesful experience
Rev. Cub. Fis.,2016, 33, 169

R. L. Panades-Barrueta, J. Rubayo-Soneira, M. Monnerville, P. Larregaray, F. Dayou and A. Rivero- Santamaria
Mean Potential Phase Space theory study of the Si(3P)+OH(X2Π) → SiO(X1Σ+)+ H(2S) reaction
Rev. Cub. Fis. (2016) 33, 102

N. I. Butkovskaya, A. Kukui, G. Le Bras, M.-T. Rayez and J.-C. Rayez
Pressure Dependence of Butyl Nitrate Formation in the Reaction of Butylperoxy Radicals with Nitrogen Oxide
J. Phys. Chem. A, 2015, 119, 4408 (published in the issue in the honour of Mario J. Molina, Nobel Prize 1995)

A. Gamboa1,B. Farbos, Ph. Aurel, G. Vignoles and J.-M. Leyssale
Mechanism of strength reduction along the graphenization pathway
Sci. Adv., 2015, 1, e1501009

G. Marchand, J-C. Soetens, D. Jacquemin and P. Bopp
Effect of the Cation Model on the Equilibrium Structure of Poly-L-glutamate in Aqueous Sodium Chloride Solution
J. Chem. Phys., 2015, 143, 224505

V. Posligua, A. Urbina, L.Rincón, J-C. Soetens, M-A. Méndez, C-H. Zambrano
Theoretical Evaluation of Metal-functionalized rccc R-Pyrogallol[4]arenes as Media for Molecular Hydrogen Storage
Comp. Theor. Chem., 2015, 1073, 75

J-C. Soetens and P. Bopp
Water-Methanol Mixtures: Simulations of Mixing Properties over the Entire Range of Mole Fractions
J. Phys. Chem. B, 2015, 119, 8593

F. Bondu, J. Quertinmont, V. Rodriguez, J.-L. Pozzo, A. Plaquet, B. Champagne and F. Castet
Second-Order Nonlinear Optical Properties of a Dithienylethene-Indolinooxazolidine Hybrid: A Joint Experimental and Theoretical Investigation
Chem. Eur. J. 2015, 21, 18749

P. Larrégaray and L. Bonnet
Quantum state-resolved differential cross sections for complex-forming chemical reactions: Asymmetry is the rule, symmetry the exception
J. Chem. Phys., 2015, 143, 144113

C. Thibon, A. Pons, N. Mouakka, P. Redon, R. Méreau and Ph. Darriet
Comparison of electron and chemical ionization modes for the quantification of thiols and oxidative compounds in white wines by gas chromatography–tandem mass spectrometry
J. Chromatogr. A, 2015, 1415, 123

V. Parthasarathy, R. Pandey, M. Stolte, S. Ghosh, F. Castet, F. Würthner, P. K. Das and M. Blanchard-Desce
Combination of Cyanine Behaviour and Giant Hyperpolarisability in Novel Merocyanines Dyes: Beyond the BLA Paradigm
Chem. Eur. J. 2015, 21, 14211

R. Orlowski, M. Banasiewicz, G. Clermont, F. Castet, R. Nazir, M. Blanchard-Desce and D. T. Gryko
Strong solvent dependence of linear and non-linear optical properties of donor–acceptor type pyrrolo[3,2-b]pyrroles
Phys. Chem. Chem. Phys., 2015, 17, 23724

M. Alves, B. Grignard, S. Gennen, R. Méreau, C. Detrembleur, C. Jerome and T. Tassaing
Organocatalytic promoted coupling of carbon dioxide with epoxides: a rational investigation of the cocatalytic activity of various hydrogen bond donors
Catal. Sci. Technol., 2015, 5, 4636

O. Galparsoro, R. Pétuya, J. I. Juaristi, C. Crespos, M. Alducin and P. Larrégaray
Energy Dissipation to Tungsten Surfaces upon Eley-Rideal Recombination of N₂ and H₂
J. Phys. Chem. C, 2015, 119, 15434

R. Pétuya, M. A. Nosir, C. Crespos, R. Diez Muino, and P. Larrégaray
Isotope Effects in Eley-Rideal and Hot-Atom Abstraction Dynamics of Hydrogen from Tungsten (100) and (110) Surfaces
J. Phys. Chem. C, 2015, 119, 15325

S. Gennen, M. Alves, R. Méreau, T. Tassaing, B. Gilbert, C. Detrembleur, C. Jerome and B. Grignard
Fluorinated Alcohols as Activators for the Solvent-Free Chemical Fixation of Carbon Dioxide into Epoxides
ChemSusChem, 2015, 8, 1845

G. Gruntz, H. Lee, L. Hirsch, F. Castet, T. Toupance, A. L. Briseno and Y. Nicolas
Nitrile substitution effect on triphenodioxazine-based materials for organic field effect transistors
Adv. Elec. Mater., 2015, 1, 1500072

J. Quertinmont, B. Champagne, F. Castet and M. Hidalgo Cardenuto
Explicit versus Implicit Solvation Effects on the First Hyperpolarizability of an Organic Biphotochrome
J. Phys. Chem. A, 2015, 119, 5496

M. de Wergifosse, F. Castet and B. Champagne
Frequency dispersion of the first hyperpolarizabilities of reference molecules for nonlinear optics
J. Chem. Phys., 2015, 142, 194102

R. Pétuya, P. Larrégaray, C. Crespos, P. Aurel, H.F. Busnengo and A. E. Martinez
Scattering of atomic hydrogen off a H-covered W(110) surface : Hot-atom versus Eley-Rideal abstraction dynamics
J. Phys. Chem. C, 2015, 119, 3171

A. Plaquet, E. Bogdan, L. Antonov, V. Rodriguez, L. Ducasse, B. Champagne and F. Castet
Solvent Effects on The Nonlinear Optical Responses of Anil Derivatives
AIP Conf. Proc., 2015, 1642, 488

A. Plaquet, B. Champagne, L. Ducasse, E. Bogdan, V. Rodriguez, J.L. Pozzo and F. Castet
Assessment of density functional theory approaches to evaluate the first hyperpolarizabilities: the case of molecular switches
AIP Conf. Proc., 2015, 1642, 481

S. Chefdeville, T. Stoecklin, C. Naulin, P. Jankowski, K. Szalewicz, A. Faure, M. Costes, and A. Bergeat
Experimental and theoretical analysis of low energy CO+ H2 inelastic collisions
ApJ Letters, 2015, 799: L9

T. Stoecklin, O. Denis-Alpizar, and P. Halvick
Rovibrational energy transfer in the He-C3 collision: Rigid bender treatment of the bending-rotation interaction
Mon. Not. R. Astron, Soc., 2015, 449, 3420

S. Nasri,Y. Ajili, N. Jaidane, Y. Kalugina, P. Halvick, T. Stoecklin and M. Hochlaf
Potential energy surface of the CO2-N2 van der Waals complex
J. Chem. Phys., 2015, 142, 174301

O. Denis-Alpizar and T. Stoecklin
Rovibrational rate coefficients of NO+ in collision with He
Mon. Not. R. Astron, Soc., 2015, 451, 2986

O. Denis-Alpizar, T. Stoecklin, P. Halvick
Isotopic effect in the collision of HCN with He: substitution of HCN by DCN
Mon. Not. R. Astron, Soc., 2015, 453, 1317

G. Werfelli, P. Halvick, P. Honvault, B. Kerkeni and T. Stoecklin
Low temperature rate coefficient of the H+ CH+ -> C+ + H2 reaction: new potential energy surface and time independent quantum scattering
J. Chem. Phys., 2015 143, 114304

T. Stoecklin, M. A. Gannouni , P. Halvick, N. E. Jaidane , and M. Hochlaf
Rotational excitation of the OH+ radical by collision with H at low temperature
J. Phys. Chem. A., 2015 119, 12599

O. Denis-Alpizar, T. Stoecklin, and P. Halvick
Rovibrational energy transfer in the He-C3 collision: Potential energy surface and bound states
J. Chem. Phys., 2014, 140, 084316

M. A. Gannouni, N. E. Jaidane, P. Halvick ,T. Stoecklin, and M. Hochlaf
Accurate global potential energy surface for the H + OH+ collision
J. Chem. Phys., 2014, 140, 184306

M. Hernández Vera, Y. Kalugina, O. Denis-Alpizar, T. Stoecklin, and F. Lique
Rotational excitation of HCN by para- and ortho-H2
J. Chem. Phys., 2014, 140, 224302

M. M. Al Mogren, O. Denis-Alpizar, D. Ben Abdallah, T. Stoecklin and P. Halvick, M.L.Senent, M. Hochlaf
On the use of explicitly correlated treatment methods for the generation of accurate polyatomic – He/H2 potential energy surfaces for reactive and non-reactive collisions: The case of C3 – He complex and generalization
J. Chem. Phys., 2014, 141, 044308

Y. Tebai and N.-E. Jaidane, D. Ben Abdallah, Ph. Halvick, T. Stoecklin, and M. Hochlaf
Theoretical spectroscopic characterization of the ArBeO complex
J. Chem. Phys., 2014, 141, 174305

G. Rousseau, R. Lebeuf, K. Schenk, F. Castet, F. Robert and Y. Landais
Base-Catalyzed Intramolecular Hydroamination of Cyclohexa-2,5-dienes: Insights into the Mechanism through DFT Calculations and Application to the Total Synthesis of epi-Elwesine
Chem. Eur. J., 2014, 20, 14771

M.L. Gonzalez-Martinez, O. Dulieu, P. Larregaray and L. Bonnet
Statistical product distributions for ultracold reactions in external fields
Phys. Rev. A., 2014, 90, 052716

R. Pétuya, P.-A. Plötz, C. Crespos and P. Larregaray
Revisiting the Nonreactive Scattering of N₂ off W(100): On the Influence of the Scattering Azimuth on In-Plane Angular Distributions
J. Phys. Chem. C, 2014, 118, 21904

Ph. A. Bopp
Die Molekulardynamik Computersimulationen als Analysewerkzeug
Chemie in unserer Zeit, 2014, 48/5, DOI: 10.1002/ciuz.201400663

S. Hu, Ph. A. Bopp, L. Österlund, P. Broqvist and K. Hermansson
Formic Acid on TiO_2-x (110): Dissociation, Motion, and Vacancy Healing
J.Phys.Chem. C, 2014, 118, 14876

H. Remark and Ph. A. Bopp
Narratologie für Naturwissenschaftler
labor&more, 2014, 7.14, 21

F. Castet, G. D'Avino, L. Muccioli, J. Cornil, D. Beljonne
Charge separation energetics at organic heterojunctions: on the role of structural and electrostatic disorder
Phys. Chem. Chem. Phys., 2014, 16, 20279

L. Lespade
On the Importance of Water Molecules in the Theoretical Study of Polyphenols Reactivity toward Superoxide Anion
Journal of Theoretical Chemistry, 2014, Article ID 740205, 9 pages, DOI:10.1155/2014/740205

F. Castet, B. Champagne, F. Pina and V. Rodriguez
A Multistate pH-Triggered Nonlinear Optical Switch
Chem. Phys. Chem., 2014, 15, 2221

F. Castet, M. Blanchard-Desce, F. Adamietz, Y. M. Poronik, D. T. Gryko and V. Rodriguez
Experimental and Theoretical Investigation of the First-order-Hyperpolarizability of Octupolar Merocyanines Dyes
Chem. Phys. Chem., 2014, 15, 2575

A. Plaquet, B. Champagne and F. Castet
Nonlinear Optical Molecular Switches for Alkali Ion Identification
Molecules, 2014, 19, 10574

F. Castet, A. Pic and B. Champagne
Linear and nonlinear optical properties of arylvinyldiazine dyes: A theoretical investigation
Dyes and Pigments, 2014, 110, 256

L. Bonnet, P. Larregaray, Ph. Halvick and J.-C. Rayez
Classical reactive scattering in a quantum spirit: Improving the shape of rotational state distributions for indirect reactions in the quantum regime
Theo. Chem. Acc., 2014, 133, 1527

R. Pétuya, P. Larrégaray, C. Crespos, H.F. Busnengo and A. Martinez
Dynamics of H₂ Eley-Rideal abstraction from W(110): sensitivity to the representation of the molecule surface potential
J. Chem. Phys., 2014, 141, 24701

E.Quintas-Sanchez, P. Larrégaray and C. Crespos
Influence of surface symmetry on the onset of Nitrogen Eley-Rideal recombination on tungsten
J. Phys. Chem. C., 2014, 118, 12224

R. Pétuya, C. Crespos, E. Quintas-Sanchez, and P. Larrégaray
Comparative theoretical study of H₂ Eley-Rideal recombination dynamics on W(100) and W(110)
J. Phys. Chem C., 2014, 118, 11704

J. Massin, L. Ducasse, T. Toupance and C. Olivier
Tetrazole as New Anchoring Group for the Functionalization of TiO₂ Nanoparticles: A Joint Experimental and Theoretical Study
J. Phys. Chem. C, 2014, 118, 10677

S. De Sousa, L. Ducasse, B. Kauffmann, T. Toupance and C. Olivier
Functionalization of a Ruthenium-Diacetylide Organometallic Complex as a Next-Generation Push–Pull Chromophore
Chem. Eur. J., 2014, 20, 7017

F. Castet, R. Méreau and D. Liotard
Photochemistry of Naphthopyrans and Derivatives: A Computational Experiment for Upper-Level Undergraduates or Graduate Students
J. Chem. Educ., 2014, 91, 924

S. Foltran, R. Méreau and T. Tassaing
Theoretical study on the chemical fixation of carbon dioxide with propylene oxide catalyzed by ammonium and guanidinium salts
Catal. Sci. Technol., 2014, 4, 1585

Y. Nicolas, F. Allama, M. Lepeltier, J. Massin, F. Castet, L. Ducasse, L. Hirsch, Z. Boubegtiten, G. Jonusauskas, C. Olivier and T. Toupance
New synthetic routes towards soluble and dissymmetric triphenodioxazine dyes designed for dye-sensitized solar cells
Chem. Eur. J., 2014, 20, 3678

J. Idé, R. Méreau, L. Ducasse, F. Castet, H. Bock, Y. Olivier, J. Cornil, D. Beljonne, G. D’Avino, O. M. Roscioni, L. Muccioli and C. Zannoni
Charge Dissociation at Interfaces between Discotic Liquid Crystals: The Surprising Role of Column Mismatch
J. Am. Chem. Soc., 2014, 136 , 2911

J. R. Soneira, N. Halberstadt, P. Larregaray
Colaboracion InSTEC-Francia. Una experiencia en la formacion de doctores
Universidad 2014, Febrero 2014, La Habana, Cuba
ISBN 978-959-16-2255-6, INT 037

C.Garcia-Fernandez, S. Picaud, M.-T.Rayez, J.-C. Rayez and J. Rubayo-Soneira
First-Principles Study of Interaction between NO and Large Carbonaceous Clusters Modeling the Soot Surface
J. Phys. Chem. A, 2014, 118, 1443

C. Wattanakit, S. Nokbin, Y. Bon Saint Côme, V. Lapeyre, Ph. A. Bopp, M. Heim, C. Warakulwit, J. Limtrakul and A. Kuhn
Enantioselective recognition at mesoporous chiral metal surfaces
Nat. Commun., 2014, 5, 3325

J-C. Loison, V. Wakelam, K. M. Hickson, A. Bergeat and R. Méreau
The gas-phase chemistry of carbon chains in dark cloud chemical models
Mon. Not. Roy. Astron. Soc., 2014, 437, 930

M. Oubal, S. Picaud, M.-T. Rayez, and J.-C. Rayez
Adsorption of atmospheric oxidants at divacancy sites of graphene: A DFT study
J. Comput. and Theoret. Chem. (CTC) 1016 (2013) 22

A. Zanchet, B. Godard, N. Bulut, O. Roncero, Ph. Halvick and J. Cernicharo
H₂(v = 0,1) + C⁺(²P) -> H + CH⁺ state-to-state rate constants for chemical pumping models in astrophysical media
Astrophys. J., 2013, 766, 80

E. Quintas-Sanchez, P. Larregaray, C. Crespos and A. Perez-Mellor
Estudio teorico del mecanismo Eley-Rideal en la recombinacion de nitrogeno sobre tungsten(110)
Rev. Cub. Fis, 2013, 30, 66

S. Badu, L. Truflandier and J. Autschbach
Quadrupolar Relaxation in Nuclear Magnetic Resonance Spectroscopy from ab initio Molecular Dynamics: Application to Group 1 and Group 17 ions in Aqueous Solution
J. Chem. Theory Comput., 2013, 9, 4074

C. Pallier, J.-M. Leyssale, L. A. Truflandier, A. T. Bui, P. Weisbecker, C. Gervais, H. E. Fischer, F. Sirotti, F. Teyssandier and G. Chollon
Structure of an Amorphous Boron Carbide Film: an Experimental and Computational Approach
Chem. Mater., 2013, 25, 2618

L. Truflandier
Nuclear Magnetic Resonance in Inorganic Chemistry
Comprehensive Inorganic Chemistry II, K. Poeppelmeier and J. Reedijk (editors), Elsevier, vol. 9, p. 381−406

L. Bonnet
Insights into the semiclassical Wigner treatment of bimolecular collisions
J. Chem. Phys., 2013, 139, 114108

W. Arbelo-Gonzalez, L. Bonnet and A. Garcia-Vela
New insights into the semiclassical Wigner treatment of photodissociation dynamics
Phys. Chem. Chem. Phys., 2013, 15, 9994

L. Bonnet
Classical dynamics of chemical reactions in a quantum spirit
Int. Rev. Phys. Chem., 2013, 32, 171

F. Lique, G. Werfelli, P. Halvick, T. Stoecklin, A. Faure, L. Wiesenfeld and P. J. Dagdigian
Spin-orbit quenching of the C⁺ (²P) ion by collisions with para-H₂ and ortho-H₂
J. Chem. Phys., 2013, 138, 204314

M.-L. Dubernet, M. H. Alexander, Y. A. Ba, N. Balakrishnan, C. Balança, C. Ceccarelli, J. Cernicharo, F. Daniel, F. Dayou, M. Doronin, F. Dumouchel, A. Faure, N. Feautrier, D. R. Flower, A. Grosjean, P. Halvick, J. Klos, F. Lique, G. C. McBane, S. Marinakis, N. Moreau, R. Moszynski, D. A. Neufeld, E. Roueff, P. Schilke, A. Spielfiedel, P. C. Stancil, T. Stoecklin, J. Tennyson, B. Yang, A.-M. Vasserot and L. Wiesenfeld
BASECOL2012: A collisional database repository and web service within the Virtual Atomic and Molecular Data Centre (VAMDC)
A&A, 2013, 553, A50

T. Stoecklin, F. Lique and M. Hochlaf
New theoretical method for calculating the radiative association cross section of a triatomic molecule: Application to N2-H^-
Phys. Chem. Chem. Phys., 2013, 15, 13818

O. D. Alpizar, T. Stoecklin, P. Halvick, and M.-L. Dubernet
A four-dimensional potential energy surface for the He - HCN complex
J. Chem. Phys., 2013, 139, 034304

T. Stoecklin, O. D. Alpizar, P. Halvick, and M.-L. Dubernet
Ro-vibrational relaxation of HCN in collisions with He: Rigid bender treatment of the bending-rotation interaction
J. Chem. Phys., 2013, 139, 124317

O. D. Alpizar, T. Stoecklin, P. Halvick, and M.-L. Dubernet
Rotational relaxation of CS by collision with ortho and para-H₂ molecules
J. Chem. Phys., 2013, 139, 204304

O. D. Alpizar, Y. Kalugina, T. Stoecklin, M. Hernandez Vera and F. Lique
A new ab initio potential energy surface for the collisional excitation of HCN by para and ortho-H₂
J. Chem. Phys., 2013, 139, 224301

F. Castet, V. Rodriguez, J.-L. Pozzo, L. Ducasse, A. Plaquet and B. Champagne
Design and Characterization of Molecular Nonlinear Optical Switches
Acc. Chem. Res., 2013, 46, 2656

G. D’Avino, S. Mothy, L. Muccioli, C. Zannoni, L. Wang, J. Cornil, D. Beljonne and F. Castet
Energetics of Electron−Hole Separation at P3HT/PCBM Heterojunctions
J. Phys. Chem. C, 2013, 117, 12981

T. Lamhasni, S. Ait Lyazidi, M. Hnach, M. Haddad, D. Desmaële, J. Spanget-Larsen, D.D. Nguyen and L. Ducasse
Photo−physics study of an hydroxy-quinoline derivative as inhibitor of Pim-1 kinase: Ultraviolet−visible linear dichroism spectroscopy and quantum chemical calculations
Spectroc. Acta A, 2013, 113, 452

S. De Sousa, C. Olivier, L. Ducasse, G. Le Bourdon, L. Hirsch and T. Toupance
Oligocarbazole-Based Chromophores for Efficient Thin-Film Dye-Sensitized Solar Cells
ChemSusChem, 2013, 6, 993

Y. Zhang, F. Castet and B. Champagne
Theoretical investigation of the first hyperpolarizability redox-switching in a ruthenium complex
Chem. Phys. Lett., 2013, 574, 42

P. Mitev, Ph. A. Bopp, J. Petreska, K. Coutinho, H. Ågren, L. Pejov and K. Hermansson
Different structures give similar vibrational spectra: The case of OH^- in aqueous solution
J. Chem. Phys., 2013, 138, 064503 (DOI: 10.1063/1.4775589)

P. Ch. Vogel and Ph. A. Bopp
Alfred Klemm, connoisseur and collector of books and fine arts
Z. Naturforsch., 2013, 68a, 1/2, 19

G. Marchand, Ph. A. Bopp and E. Spohr
Molecular Simulations of Hydrated Proton Exchange Membranes: the Structure
Z. Naturforsch., 2013, 68a, 1/2, 101

J. Cornil, S. Verlaak, N. Martinelli, A. Mityashin, Y. Olivier, T. Van Regemorter, G. D’Avino, L. Muccioli, C. Zannoni, F. Castet, D. Beljonne and P. Heremans
Exploring the Energy Landscape of the Charge Transport Levels in Organic Semiconductors at the Molecular Scale
Acc. Chem. Res., 2013, 46, 434

L. Lespade
Theoretical design of new very potent radical scavengers
Comp. Theor. Chem., 2013, 1009, 108

P. Gamallo, L. Martin-Gondre, R. Sayos, C. Crespos and P. Larregaray
Potential Energy Surfaces for the Dynamics of Elementary Gas-Surface Processes
in "Dynamics of Gas-Surface Interactions: Atomic-level Understanding of Scattering Processes at Surfaces". Springer series in surfaces sciences, ed. H.F. Busnengo and R. Diez-Muino, Springer-Verlag, 2013

E. Quintas-Sanchez, P. Larregaray, C. Crespos, J.-C. Rayez, L. Martin-Gondre and J. Rubayo-Soneira
Surface temperature effects on the dynamics of N₂ Eley-Rideal recombination on W(100)
J. Chem. Phys., 2013, 138, 024706

J. Idé, S. Mothy, A. Savoyant, A. Fritsch, Ph. Aurel, R. Méreau, L. Ducasse, J. Cornil, D. Beljonne and F. Castet
Interfacial Dipole and Band Bending in Model Pentacene/C₆₀ Heterojunctions
Int. J. Quantum Chem., 2013, 113, 580

L. Ducasse, F. Castet, R. Méreau, S. Nénon, J. Idé, T. Toupance and C. Olivier
Structure and absorption properties of the C212 dye chemisorbed onto the TiO₂ (101) anatase surface
Chem. Phys. Lett., 2013, 556, 151

C. Gardrat, R. Ruggiero, M.-T. Rayez, J.-C. Rayez and A. Castellan
Experimental and theoretical studies of the thermal degradation of a phenolic dibenzodioxocin lignin model
Wood Sci. Technol., 2013, 47, 27

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