Université de Bordeaux CNRS
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Group Publications


Years : 2005 - 2006 - 2007 - 2008 - 2009 - 2010 - 2011 - 2012 - 2013 - 2014 - 2015 - 2016 - 2017 - 2018

2018 :


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,
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


2017 :

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
DOI:10.1039/C7SC03466K

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
DOI:10.1002/cctc.201701567

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
DOI:10.1021/acs.jctc.7b00584

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
DOI:10.1021/acs.inorgchem.7b00396

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
DOI:10.1063/1.4997127

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
DOI:10.1021/acs.jpcc.7b06529

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
DOI:10.1021/acs.jpcc.7b04829

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
DOI: 10.1021/acs.jpca.7b02665

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
DOI: 10.1021/acs.jpclett.7b00920

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
DOI: 10.1039/c7ra00220c

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
DOI: 10.1002/cssc.201601524

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
DOI: 10.1002/cssc.201601185

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


2016 :

L. Truflandier, R. Dianzinga and D. Bowler
Communication: Generalized canonical purification for density matrix minimization
J. Chem. Phys. 2016, 144, 091102
DOI:10.1063/1.4943213

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
DOI: 10.1038/srep28449

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


2015 :

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


2014 :

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 TiO2-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


2013 :

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


2012 :

J.-C. Loison, Ph. Halvick, A. Bergeat, K.M. Hickson and V. Wakelam
Review of OCS gas-phase reactions in dark cloud chemical models
Mon. Not. R. Astron. Soc., 2012, 421, 1476

H. Ruf, C. Handschin, A. Ferré, N. Thiré, J. B. Bertrand, L. Bonnet, R. Cireasa, E. Constant, P. B. Corkum, D. Descamps, B. Fabre, P. Larregaray, E. Mével, S. Petit, B. Pons, D. Staedter, H. J. Worner, D. M. Villeneuve, Y. Mairesse, P. Halvick and V. Blanchet
High-harmonic transient grating spectroscopy of NO2 electronic relaxation
J. Chem. Phys., 2012, 137, 224303

E. Quintas-Sanchez, P. Larregaray, C. Crespos, L. Martin-Gondre, J. Rubayo-Soneira and J.-C. Rayez
Dynamical reaction pathways in Eley-Rideal recombination of nitrogen from W(100)
J. Chem. Phys., 2012, 137, 064709

M. Oubal, S. Picaud, M.-T. Rayez and J.-C. Rayez
Structure and reactivity of carbon multivacancies in graphene
J. Comput. and Theoret. Chem., 2012, 990, 159

J.-C. Loison, M-.T.Rayez, J.-C. Rayez, A. Gratien, P. Morajkar, C. Fittschen and E. Villenave
Gas-Phase Reaction of Hydroxyl Radical with Hexamethylbenzene
J. Phys. Chem A, 2012, 116, 12189

E. Bogdan, V. Rodriguez, F. Castet, L. Ducasse, A. Plaquet and B. Champagne
Experimental and theoretical investigations of reference molecules for nonlinear optics: The example of acetonitrile
AIP Conf. Proc., 2012, 1504, 555

F. Castet, R. Méreau, E. Botek and B. Champagne
Second-order nonlinear optical responses of flexible pyridine-pyrimidine foldamers
AIP Conf. Proc., 2012, 1504, 559

J. Daranlot, K. M. Hickson, J.-C. Loison, R. Méreau, F. Caralp, W. Forst and A. Bergeat
Gas-Phase Kinetics of the Hydroxyl Radical Reaction with Allene: Absolute Rate Measurements at Low Temperature, Product Determinations, and Calculations
J. Phys. Chem. A, 2012, 116, 10871

N. Ahmad, R. Adnan, J.-C. Soetens and C. Millot
Molecular Dynamics simulations of liquid isoquinoline as a function of temperature
Chem. Phys., 2012, 407, 29

J. Autschbach, K. Sutter, L. Truflandier, E. Brendler and J. Wagler
Atomic Contributions from Spin-Orbit Coupling to 29Si NMR Chemical Shifts in Metallasilatrane Complexes
Chem. Eur. J., 2012, 18, 12803

E. Pefoute, E. Kemner, J.-C. Soetens, M. Russina and A. Desmedt
Diffusive Motions of Molecular Hydrogen Confined in THF Clathrate Hydrate
J. Phys. Chem. C, 2012, 116, 16823

J.-C. Soetens, N. Ahmad, R. Adnan and C. Millot
Molecular Dynamics simulations of quinoline in the liquid phase
J. Phys. Chem. B, 2012, 116, 5719

S. Mothy, M. Guillaume, J. Idé, F. Castet, L. Ducasse, J. Cornil and D. Beljonne
Tuning the Interfacial Electronic Structure at Organic Heterojunctions by Chemical Design
J. Phys. Chem. Lett., 2012, 3, 2374

Ph. A. Bopp and K. Ibuki
Ion clusters and ion-water potentials in MD-simulations
Condensed Matter Physics, 2012, 15 23001

H. A. Maier, Ph. A. Bopp and M. J. Hampe
Non-Equilibrium Molecular Dynamics Simulation of the Thermocapillary Effect
Can. J. Chem. Eng., 2012, 90, 833

F. Castet and B. Champagne
Assessment of DFT Exchange−Correlation Functionals for Evaluating the Multipolar Contributions to the Quadratic Nonlinear Optical Responses of Small Reference Molecules
J. Chem. Theory Comput., 2012, 8, 2044

V. Moron, L. Martin-Gondre, C. Crespos, P. Larrégaray, P. Gamallo and Ramon Sayos
Classical dynamics study of atomic oxygen over graphite (0 0 0 1) with new interpolated and analytical potential energy surfaces
Comp. Theor. Chem., 2012, 990, 132

L. Bonnet, P. Larrégaray, W. Arbelo-Gonzalez and M. de Castro-Vítores
Normalization of the Gaussian binning trajectory method for indirect reactions
Comp. Theor. Chem., 2012, 990, 30

P. Larrégaray and L. Bonnet
Rationalizing the S(1D) + H2 → SH(X2Π) + H reaction dynamics through a semi-classical capture model
Comp. Theor. Chem., 2012, 990, 18

L. Bonnet, P. Larrégaray and V. Aquilanti
Introduction to Jean-Claude Rayez Festschrift
Comp. Theor. Chem., 2012, 990, 1

W. Arbelo-Gonzalez, L. Bonnet, P. Larrégaray, J.-C. Rayez and J. Rubayo-Soneira
Classical photodissociation dynamics with Bohr quantization: Application to the fragmentation of a van der Waals cluster
Chem. Phys., 2012, 399, 117

B. Champagne, A. Plaquet, J.-L. Pozzo, V. Rodriguez and F. Castet
Nonlinear Optical Molecular Switches as Selective Cation Sensors
J. Am. Chem. Soc. (Communication), 2012, 134, 8101

Y. Nicolas, F. Castet, M. Devynck, P. Tardy, L. Hirsch, C. Labrugére, H. Allouchi and T. Toupance
TIPS-triphenodioxazine versus TIPS-pentacene: Enhanced Electron Mobility for n-Type Organic Field-Effect Transistors
Org. Elec., 2012, 13, 1392

L. Lespade and S. Bercion
Theoretical investigation of the effect of sugar substitution on the antioxidant properties of flavonoids
Free Rad. Res., 2012, 46, 346

F. Castet, E. Bogdan, A. Plaquet, L. Ducasse, B. Champagne and V. Rodriguez
Reference molecules for nonlinear optics: A joint experimental and theoretical investigation
J. Chem. Phys, 2012, 136, 024506

G. Rouquet, F. Robert, R. Méreau, F. Castet, P. Renaud and Y. Landais
Silylboranes as New Sources of Silyl Radicals for Chain-Transfer Reactions
Chem. Eur. J., 2012, 18, 940

S. Nénon, R. Méreau, S. Salman, F. Castet, T. Van Regemorter, S. Clima, D. Beljonne, J. Cornil
Structural and Electronic Properties of the TTF/ZnO(10−10) Interface: Insights From Modeling
J. Phys. Chem. Lett., 2012, 3, 58

G. Guillon and T. Stoecklin
Rotational relaxation and excitation rates of HF in collision with ortho- and para-H2
Mon. Not. R. Astron. Soc., 2012, 420, 579

T. Stoecklin, B. Bussery-Honvault, P. Honvault and F. Dayou
Asymptotic potentials and ACCSA rate constants for X + OH(X2Π) -> OX + H(2S) reaction where X= O(3P), S(3P), N(4S)
Comp. Theor. Chem., 2012, 990, 39

S. Chefdeville, T. Stoecklin, A. Bergeat, K. M. Hickson, C. Naulin and M. Costes
The Appearance of Low Energy Resonances in CO − para-H2 Inelastic Collisions
Phys. Rev. Lett., 2012, 109, 023201

F. Lique, P. Halvick, T. Stoecklin and M. Hochlaf
The existence of the N2H- molecule
J. Chem. Phys., 2012, 136, 244302

Y. Kalugina, O. D. Alpizar, T. Stoecklin and F. Lique
A new ab initio potential energy surface for the collisional excitation of O2 by H2
Phys. Chem. Chem. Phys., 2012, 14, 16458

O. D. Alpizar, T. Stoecklin, P. Halvick, M.-L. Dubernet and S. Marinakis
Potential energy surface and high resolution spectra of the H2−CS van der Waals complex
J. Chem. Phys., 2012, 137, 234301


2011 :

F. Turpin, T. Stoecklin and Ph. Halvick
Collisional Zeeman relaxation of MnH (X7Σ+): mechanism and comparison with experiment
Phys. Rev. A., 2011, 83, 032717

G. Rouquet, F. Robert, R. Méreau, F. Castet and Y. Landais
Allylsilanes in Tin-free Oximation, Alkenylation, and Allylation of Alkyl Halides
Chem. Eur. J., 2011, 17, 13904

S. D. Rodríguez, D. L. Bernik, R. Méreau, F. Castet, B. Champagne and E. Botek
Amylose-Vanillin Complexation Assessed by a Joint Experimental and Theoretical Analysis
J. Phys. Chem. C, 2011, 115, 23315

E.Quintas-Sanchez, L. Martin-Gondre, P. Larregaray, C. Crespos, J. Rubayo-Soneira andJ.-C. Rayez
Seccion eficaz Eley-Rideal en la recombinac’ion on de Nitrogenosobre Tungstenu (100)
Rev. Cub. Fis., 2011, 28 , 61

A. Plaquet, B. Champagne, J. Kulhánek, F. Bures, E. Bogdan, F. Castet, L. Ducasse and V. Rodriguez
Effects of the nature and length of the π-conjugated bridge on the second-order nonlinear optical responses of push-pull molecules including 4,5-dicyanoimidazole and their protonated forms
ChemPhysChem, 2011, 12, 3245

H. A. Maier, M. J. Hampe, and Ph. A. Bopp
MD Simulations of the Soret Effect in Simple Partially Miscible Binary Biphasic Mixtures
Chem. Phys. Lett., 2011, 518, 55

C. Millot, J.-C. Soetens, N. Ahmad and R. Adnan
Molecular simulation of unusual dynamical properties of quinoline in liquid phase
Europhys. Lett., 2011, 96, 43002

K. Sutter, L. Truflandier and J. Autschbach
NMR J-Coupling Constants in Cisplatin Derivatives Studied by Molecular Dynamics and Relativistic DFT
ChemPhysChem, 2011, 12, 1448

L. Truflandier, K. Sutter and J. Autschbach
Solvent Effects and Dynamic Averaging of 195Pt NMR Shielding in Cisplatin Derivatives
Inorg. Chem., 2011, 50, 1723

I. del Rosal, L. Truflandier, R. Poteau and I.C. Gerber
A Density Functional Theory Study of Spectroscopic and Thermodynamic Properties of Surfacic Hydrides on Ru (0001) Model Surface: The Influence of the Coordination Modes and the Coverage
J. Phys. Chem. C, 2011, 115, 2169

L. Truflandier, E. Brendler Erica, J. Wagler and J. Autschbach
29Si DFT/NMR Observation of Spin-Orbit Effect in Metallasilatrane Sheds Some Light on the Strength of the Metal → Silicon Interaction
Angew. Chem. Int. Ed., 2011, 50, 255

V. Moron, P. Gamallo, L. Martin-Gondre , C. Crespos, P. Larrégaray and R. Sayos
Recombination and chemical energy accommodation coefficients from chemical dynamics simulations: O/O2 mixtures reacting over a beta-cristobalite (001) surface
Phys. Chem. Chem. Phys., 2011, 13, 17494

A. Rivero-Santamaria, M.L. Gonzalez-Martinez, T. Gonzalez-Lezana, J. Rubayo-Soneira, L. Bonnet and P. Larrégaray
The O(1D) + H2(X1Σ+, v, j) → OH(1Π, v’, j’) + H(2S) reaction at low collision energy: when a simple statistical description of the dynamics works
Phys. Chem. Chem. Phys., 2011, 13, 8136

J.D. Sierra, L. Bonnet and M. Gonzalez
Quasi-Classical Trajectory-Gaussian Binning Study of the OH + D2 → HOD(v1’,v2’,v3’) + D Angle-Velocity and Vibrational Distributions at a Collision Energy of 0.28 eV
J. Phys. Chem. A, 2011, 115, 7413

M.-T. Rayez., J.-C. Rayez J. C. and E. Villenave
Theoretical approach of the mechanism of the reactions of chlorine atoms with aliphatic aldehydes
Comp. Theor. Chem., 2011, 965, 321-327

M. Oubal, G.  Hantal, S. Picaud, P.N.M. Hoang, D. Liotard, M.-T. Rayez, J.-C. Rayez and E. Villenave
A new semi-empirical model for the oxidation of polycyclic aromatic hydrocarbon (PAHs) molecules physisorbed on soot. II. Application to the reaction PAH plus OH for a series of large PAH molecules
Comp. Theor. Chem., 2011, 965, 259

Ph. A. Bopp
Mäßige Aufregung über EHEC in Frankreich
labor&more, 2011, 4.11, 26

K. Hermansson, Ph. A. Bopp, D. Spångberg, L. Pejov, I. Bakó, and P. D. Mitev
The vibrating hydroxide ion in water
Chem. Phys. Let., 2011, 514, 1

R. Chanajaree, Ph. A. Bopp, J. Kärger, and S. Fritzsche
Water Dynamics in Chabazite
Microporous & Mesoporous Materials, 2011, 146, 106

B. Gans,  S. Boyé-Péronne, M. Broquier, M. Delsaut, S. Douin, C.E. Fellows, Ph. Halvick, J.-C. Loison, R. R. Lucchese and D. Gauyacq
Photolysis of methane revisited at 121.6 nm and at 118.2 nm: quantum yields of the primary products, measured by mass spectrometry
Phys. Chem. Chem. Phys., 2011, 13, 8140

A. Ségerie, F. Castet, M. B. Kanoun, A. Plaquet, V. Liégeois and B. Champagne
NLO switching behavior in the solid state: a theoretical investigation on anils
Chem. Mater., 2011, 23, 3993

L. Bonnet, J. Espinosa-García, J.-C. Corchado, S. Liu and Dong H. Zhang
Classical versus quantum vibrational state distributions for the benchmark polyatomic reaction OH + D2: Checking the validity of the QCT method
Chem. Phys. Lett., 2011, 516, 137

T. Minami, M. Nakano and F. Castet
Nonempirically Tuned Long Range Corrected Density Functional Theory Study on Local and Charge-Transfer Excitation Energies in a Pentacene/C60 Model Complex
J. Phys. Chem. Letters, 2011, 2, 1725

D. Beljonne, J. Cornil, L. Muccioli, C. Zannoni, J.L. Bré́das and F. Castet
Electronic Processes at Organic-Organic Interfaces: Insight from Modeling and Implications for Opto-Electronic Devices
Chem. Mater., 2011, 23, 591

T. Stoecklin and Ph. Halvick
Collisional relaxation of MnH (X7Σ+)in a magnetic field: Effect of the nuclear spin of Mn
Phys. Chem. Chem. Phys., 2011, 13, 19142

Ph. Halvick, T. Stoecklin, F. Lique, and M. Hochlaf
Explicitly correlated treatment of the Ar−NO+ cation
J. Chem. Phys., 2011, 135, 044312

T. Stoecklin and A. Voronin
Vibrational and rotational cooling of NO+ in collisions with He
J. Chem. Phys., 2011, 134, 204312

C. Olivier, F. Sauvage, L. Ducasse, F. Castet, M. Grätzel and T. Toupance
Fine-Tuning of Triarylamine-Based Photosensitizers for Dye-Sensitized Solar Cells
ChemSusChem, 2011, 4, 731

A. Desmedt, J.-C. Soetens, M. Prager, M. Russina, J. Ollivier
Dynamics of Methyl Iodide Clathrate Hydrate, Investigated by MD Simulations and QENS Experiments
J. Phys. Chem. C, 2011, 115, 12689

J. Idé, R. Méreau, L. Ducasse, F. Castet, Y. Olivier, N. Martinelli, J. Cornil and D. Beljonne
Supramolecular Organization and Charge Transport Properties of Self-Assembled π-π Stacks of Perylene Diimide Dyes
J. Phys. Chem. B, 2011, 115, 5593

S. Foltran, R. Méreau and T. Tassaing
On the interaction between supercritical CO2 and epoxides combining infrared absorption spectroscopy and quantum chemistry calculations
Phys. Chem. Chem. Phys., 2011, 13, 9209-9215

I. Vyalov, M. Kiselev, T. Tassaing, J.-C. Soetens, M. Federov and A. Idrissi
Reorientation relaxation in supercritical ammonia
J. Mol. Liq., 2011, 159, 31

I. Harsányi, Ph. A. Bopp, A. Vrhovšek and L. Pusztai
On the hydration structure of LiCl aqueous solutions: a Reverse Monte Carlo based combination of diffraction data and Molecular Dynamics simulations
J. Mol. Liq., 2011, 158, 61


2010 :

S. Bovino, M. Tacconi, and F. A. Gianturco and T. Stoecklin
Is H+ an efficient destroyer of LiH molecules? A quantum investigation at the Early Universe conditions
ApJ, 2010, 724, 126

F. Turpin, T. Stoecklin and A. Voronin
Rotational excitation and de-excitation of CH+ molecules by 4He atoms
A&A, 2010, 511, A28

F. Turpin, Ph. Halvick and T. Stoecklin
The interaction of MnH (X7Σ+) with He: Ab initio potential energy surface and bound states
J. Chem. Phys., 2010, 132, 214305

M. Oubal, S. Picaud, M.-T. Rayez and J.-C. Rayez
Water adsorption on oxidized single atomic vacancies present at the surface of small carbonaceous nanoparticles modelling suit
Chem. Phys. Chem., 2010, 11, 4088

M. Oubal, S. Picaud, J.-C. Rayez and M.-T. Rayez
A theoretical characterization of the interaction of water with oxidized carboceneous clusters
Carbon, 2010, 48, 1570

M. Oubal, S. Picaud, J.-C. Rayez and M.-T. Rayez
Interaction of water molecules with defective carbonaceous clusters : An ab initio study
Surface Science, 2010, 604, 1666

R. Méreau, P. d’Antuono, F. Castet, G. Rouquet, F. Robert and Y. Landais
Fragmentation of β-Silyl Radicals. A Computational Study
Organometallics, 2010, 29, 2406

E. Bogdan, A. Plaquet, L. Antonov, V. Rodriguez, L. Ducasse, B. Champagne and F. Castet
Solvent effects on the Second-Order Nonlinear Optical Responses in the Keto-Enol Equilibrium of a Hydroxynaphtaldehyde Derivative
J. Phys. Chem. C, 2010, 114, 12760

E. Bogdan, L. Rougier, L. Ducasse, B. Champagne and F. Castet
Nonlinear Optical Properties of Flavylium Salts: A Quantum Chemical Study
J. Phys. Chem. A, 2010, 114, 8474

N. G. Martinelli, J. Idé, R. S. Sánchez-Carrera, V. Coropceanu, J.L. Bré́das, L. Ducasse, F. Castet, J. Cornil and D. Beljonne
Influence of Structural Dynamics on Polarization Energies in Anthracene Single Crystals
J. Phys. Chem. C, 2010, 114, 20678

J.-C. Loison, J. Daranlot, A. Bergeat, F. Caralp, R. Méreau and K. M. Hickson
Gas-Phase Kinetics of Hydroxyl Radical Reactions with C3H6 and C4H8: Product Branching Ratios and OH Addition Site-Specificity
J. Phys. Chem. A, 2010, 114, 13326

S. Chassaing, D. Lefeuvre, R. Jacquet, M. Jourdes, L. Ducasse, S. Galland, A. Grelard, C. Saucier, P.-L. Teissedre, O. Dangles and S. Quideau
Physicochemical Studies of New Anthocyano-Ellagitannin Hybrid Pigments: About the Origin of the Influence of Oak C-Glycosidic Ellagitannins on Wine Color
Eur. J. Org. Chem., 2010, 1, 55

L. Bonnet and J. Espinosa-García
The method of Gaussian weighted trajectories. V. On the 1GB procedure for polyatomic processes
J. Chem. Phys., 2010, 133, 164108

L. Bonnet
Classical photodissociation dynamics with Bohr quantization
J. Chem. Phys., 2010, 133, 174108

L. Bonnet and J.-C. Rayez
Dynamical derivation of Eyring equation and the second-order kinetic law
Int. J. Quantum Chem., 2010, 110, 2355

J. Espinosa-García, L. Bonnet and J.-C. Corchado
Classical description in a quantum spirit of the prototype four-atom reaction OH + D2
Phys. Chem. Chem. Phys., 2010 12, 3873

M. Jorfi, T. Stoecklin, B. Bussery-Honvault, P. Larrégaray, P. Halvick and P. Honvault
Theoretical sensitivity of the C(3P)+OH(X2P+)+H rate constant : the role of the long range potential
J. Phys. Chem. A., 2010, 114, 7494

E. Quintas-Sanchez, L. Martin-Gondre, P. Larrégaray, J. Rubayo-Soneira and J.-C. Rayez
Dincámica Eley-Rideal vs átomos-calientes en la recombinación de Nitrógeno sobre W(100)
Rev. Cub. Fis., 2010, 27, 244

F. Bouakline, S. Althorpe, P. Larrégaray and L. Bonnet
Strong geometric-phase effects in the hydrogen-exchange reaction at high collision energies: II. Quasiclassical trajectory analysis
Mol. Phys., 2010, 108 ,969

L. Martin-Gondre, C. Crespos, P. Larrégaray, J.-C. Rayez, B. van Ootegem and D.Conte
Dynamics simulation of N2 scattering onto W(100,110) surfaces: a stringent test for the recently developed global FPLEPS potential energy surface
J. Chem. Phys., 2010, 132, 204501

L. Martin-Gondre, C. Crespos, P. Larrégaray, J.-C. Rayez, B. van Ootegem and D.Conte
Detailed description of the flexible periodic London-Eyring-Polanyi-Sato potential energy surface
Chem. Phys., 2010, 367, 136

T. Nongnual, S. Nokbin, P. Khongpracha, Ph. A. Bopp, and J. Limtrakul
Density functional theory evidence for an electron hopping process in single-walled carbon nanotube-mediated redox reactions
Carbon, 2010, 48, 1524

I. Vyalov, M. Kiselev, T. Tassaing, J.-C. Soetens and A. Idrissi
Investigation of the Local Structure in Sub and Supercritical Ammonia Using the Nearest Neighbor Approach: A Molecular Dynamics Analysis
J. Phys. Chem. B, 2010, 114, 15003

T. Tassaing, J.-C. Soetens, I. Vyalov, M. Kiselev and A. Idrissi
Supercritical ammonia: A molecular dynamics simulation and vibrational spectroscopic investigation
Journal of Chemical Physics, 2010, 133, 214505

M. Linares, D. Beljonne, J. Cornil, K. Lancaster, J.L. Bredas, S. Verlaak, A. Mityashin, P. Heremans, A. Fuchs, C. Lennartz, J. Ide, R. Méreau, P. Aurel, L. Ducasse and F. Castet
On the Interface Dipole at the Pentacene-Fullerene Heterojunction: A Theoretical Study
J. Phys. Chem. C, 2010, 114, 3215

M. L. Gonzalez-Martinez, L. Bonnet, P. Larrégaray and J.-C. Rayez
Quasi-classical statistico-dynamical description of polyatomic photo-dissociations: state-resolved distributions
Phys. Chem. Chem. Phys., 2010, 12, 115

N. Krainara, S. Nokbin, P. Khonypracha, P.A. Bopp and J. Limtrakul
Density functional calculations of structural and electronic properties of a BN-doped carbon nanotube
Carbon, 2010, 48, 176

L. Lespade and S. Bercion
Theoretical Study of the Mechanism of Inhibition of Xanthine Oxydase by Flavonoids and Gallic Acid Derivatives
J Phys. Chem. B, 2010, 114, 921

S. Bovino, T. Stoecklin and F.A. Gianturco
The ionic pathways of lithium chemistry in the early universe: Quantum calculations for LiH+ reacting with H (corrections)
ApJ, 2010, 713, 711

S. Bovino, T. Stoecklin and F.A. Gianturco
The ionic pathways of lithium chemistry in the early universe: Quantum calculations for LiH+ reacting with H
ApJ, 2010, 708, 1560


2009 :

E. Botek, B. Champagne, R. Méreau, F. Castet
Nonlinear and Chiro-Optical Properties of Aromatic Foldamers
AIP Conf. Proc., 2009, 1148, 351

J.-C. Rayez, L. Bonnet, P. Larrégaray and A. Perrier
Transition state theory: a reaction dynamics tool applied to gas-surface reactions
Mol. Sci., 2009, A0029

A. Perrier, L. Bonnet, J.-C. Rayez
La théorie de l’état de transition: Un outil de dynamique réactionnelle appliqué á des réactions gaz-surface Actualite Chimique, 2009, 332, 27-35

A. Bergeat, S. Moisan, R. Méreau, J.-C. Loison
Kinetics and mechanisms of the reaction of CH with H2O
Chem. Phys. Lett., 2009, 480, 21-25

J. Hoarau et J.-C. Rayez
Du diamagnétisme à la chimie théorique
L’actualité Chimique, 2009, 336, 41

N. Butkovskaya, M.-T. Rayez, J.-C. Rayez, A. Kukui and G. Lebras
Water vapour effect on the HNO3 formation in HO2 + NO reaction : Experimental and theoretical evidences
J. Phys. Chem. A, 2009, 113, 11327

S. Verlaak, D. Beljonne,D. Cheyns, C. Rolin, M. Linares, F. Castet, J. Cornil, P. Heremans
Electronic Structure and Geminate Pair Energetics at Organic-Organic Interfaces: The Case of Pentacene/C-60 Heterojunctions
Adv. Funct. Mater., 2009, 19, 3809-3814

N.G. Martinelli, M. Savini, L. Muccioli,Y. Olivier, F. Castet, C. Zannoni, D. Beljonne, J. Cornil
Modeling Polymer Dielectric/Pentacene Interfaces: On the Role of Electrostatic Energy Disorder on Charge Carrier Mobility
Adv. Funct. Mater., 2009, 19, 3254-3261

A. Plaquet, B. Champagne, F. Castet, L. Ducasse, E. Bogdan, V. Rodriguez, J.L. Pozzo
Theoretical investigation of the dynamic first hyperpolarizability of DHA-VHF molecular switches
New J. Chem., 2009, 33, 1349-1356

F. Lique, M. Jorfi, P. Honvault, P. Halvick, S.Y. Lin, H. Guo, D.Q.Xie, P.J. Dagdigian, J. Klos, M.H. Alexander
O+OH -> O2+H: A key reaction for interstellar chemistry. New theoretical results and comparison with experiment
J Chem. Phys. 2009, 131, 221104

T. Stoecklin
A comment about the tuning of the lifetime of zero energy Feshach resonances using parallel electric and magnetic fields
Faraday Discussion, 2009, 142, 226

M. Costes, P. Halvick, K.M. Hickson, N. Daugey, C. Naulin
Non-Threshold, threshold, and nonadiabatic behavior of the key interstellar C + C2H2 reaction
ApJ, 2009, 703, 1179-1187

M. Jorfi, P. Honvault, P. Halvick
Quasiclassical trajectory calculations of differential cross sections and product energy distributions for the N plus OH -> NO plus H reaction
J Chem. Phys., 2009, 131, 094302

P. Pajon-Suarez, G.A. Rojas-Lorenzo, J. Rubayo-Soneira, J. Rubayo-Soneira, R. Hernandez-Lamoneda, P. Larrégaray
On the Local Relaxation of Solid Neon upon Rydberg Excitation of a NO Impurity: The Role of the NO(A)-Ne Interaction Potential and Zero-Point Quantum Delocalization
J Phys. Chem. A, 2009, 113, 14399-14406

G. Guillon, T. Stoecklin, A. Voronin
Spin depolarization of N2(+)(2Σ(+)) in collisions with He-3 in a magnetic field: general behaviour and zero energy Feshbach resonances
Phys. Scr., 2009, 80, 048118

R. Méreau, F. Castet, E. Botek, B. Champagne
Effect of the Dynamical Disorder on the Second-Order Nonlinear Optical Responses of Helicity-Encoded Polymer Strands
J. Phys. Chem. A 2009, 113, 6552-6554

T. Nanok, N. Artrith, P. Pantu, Ph. A. Bopp, J. Limtrakul
Structure and dynamics of water confined in single-wall nanotubes
J. Phys. Chem. A 2009, 113, 2103-2108

S. Thompho, R. Chanajaree, T. Remsungnen, S. Hannongbua, Ph. A. Bopp, S. Fritzsche
The permeation of methane molecules through silicalite--1 surfaces
J. Phys. Chem. A 2009, 113, 2004-2014

K. Ibuki, Ph. A. Bopp
Molecular dynamics simulations of aqueous LiCl solutions at room temperature through the entire concentration range
J. Mol. Liq. 2009, 147, 56-63

F. Mançois, J.-L. Pozzo, J. Pan, F. Adamietz, V. Rodriguez, L. Ducasse, F. Castet, A. Plaquet, B. Champagne
Two-Way Molecular Switches with Large Nonlinear Optical Contrast
Chem. Eur. J., 2009, 15, 2560.

A. Plaquet, B. Champagne, F. Castet, L. Ducasse, E. Bogdan, V. Rodriguez, J.-L. Pozzo
Theoretical Investigation of the Dynamic First Hyperpolarizability of DHA-VHF Molecular Switches
New J. Chem. 2009, DOI: 10.1039/b900432g.

L. Martin-Gondre, C. Crespos, P. Larrégaray, J.-C. Rayez, D. Conte, B. van Ootegem
Is the LEPS potential accurate enough to investigate the dissociation of diatomic molecules on surfaces ?
Chem. Phys. Lett. 2009, 136, 471

M. Jorfi, P. Honvault, P. Bargueno, T. Gonzalze-Lezana, P. Larrégaray, L. Bonnet, P. Halvick
On the statistical behaviour of the O+OH --> H+O2 reaction: A comparison between quasiclassical trajectory, quantum scattering and statistical calculations.
J. Chem. Phys. 2009,130, 184301

M. L. González-Martínez, L. Bonnet, P. Larrégaray, J.-C. Rayez, J. Rubayo-Soneira
Transformation from angle-action to Cartesian coordinates for polyatomic reactions
J. Chem. Phys. 2009, 130, 114103

F. Dayou, P. Larrégaray, L. Bonnet, J.-C. Rayez, P.N. Arenas, T. Gonzalez-Lezana
Erratum in : A comparative study of the Si+O2 reaction dynamics from quasi-classical trajectory and statistical methods
J. Chem. Phys. 2009, 130, 049901

L. Bonnet
Gaussian weighted trajectory method. IV. No rainbow effect in practice
Chin. J. Chem. Phys., 2009, 22, 210

S. Picaud, G. Hantal, B. Collignon, P.N.M. Hoang, J.-C. Rayez and M.-T. Rayez
A new semi-empirical model for the oxidation of PAHs physisorbed on soot. I Application to the reaction C6H6+OH.
Molecular Simulation, 2009, 35, 1130

G. Guillon, T. Stoecklin
Analytical calculation of the Smith lifetime Q matrix using a Magnus propagator: Applications to the study of resonances occurring in ultra cold inelastic collisions with and without an applied magnetic field
J. Chem. Phys. 2009, 130,144306

F. Sebastianelli, T. Stoecklin, Isabella Baccarelli, F.A. Gianturco
Scattering of electrons by gaseous CS(1Σ) The role of short-range forces on the near-threshold 2Π resonance
Chem. Phys. Lett., 2009, 476, 182

T. Stoecklin
Combining electric and magnetic static field for the tuning of the lifetime of zero energy Feshbach resonances: Application to 3He+NH(3Σ) collisions
Phys. Rev. A., 2009, 80, 012710

M. Jorfi, P. Honvault, Ph. Halvick
Quasi-classical determination of integral cross-sections and rate constants for the N+OH --> NO+H reaction
Chem. Phys. Lett. 2009, 65, 471


2008 :

Ph. A. Bopp, J. B. Buhn, H. A. Maier, M. J. Hampe
Scope and Limits of Molecular Simulations
Chem. Eng. Commun. 2008, 195 (11), 1437-1464

L. Chabaud, Y. Landais, P. Renaud, F. Robert, F. Castet, M. Lucarini, K. Schenk
Carboazidation of Chiral Allylsilanes. Experimental and Theoretical Investigations
Chem. Eur. J. 2008, 14, 2744

F. Castet, P. Aurel, A. Fritsch, L. Ducasse, D. Liotard, M. Linares, J. Cornil, D. Beljonne
Electronic polarization effects on charge carriers in anthracene: A Valence Bond study
Phys. Rev. B 2008, 77, 115210

A. Plaquet, M. Guillaume, B. Champagne, L. Rougier, F. Mançois, V. Rodriguez, J.-L. Pozzo, L. Ducasse, F. Castet
Ab initio and Experimental Investigation on the Second-Order Nonlinear Optical Responses in the Keto-Enol Equilibrium of Anil Derivatives
J. Phys. Chem. C 2008, 112, 5638

A. Plaquet, M. Guillaume, B. Champagne, F. Castet, L. Ducasse, J.-L. Pozzo, V. Rodriguez
In silico optimization of merocyanine-spiropyran compounds as second-order nonlinear optical molecular switches
Phys. Chem. Chem. Phys 2008, 10, 6223

L. Lespade
Ab initio infrared spectrum of lower frequency vibrations in cyclohexene; Paper I
J. Mol. Structure 2008, 891, 370-374

L. Lespade, P. Asselin, D. Cavagnat
CH bond stretching jet-cooled spectra of cyclohexene. Paper II
J. Mol Structure 2008, 891, 375-383

L. Bonnet, C. Crespos
Phase-index problem in the semiclassical description of molecular collisions
Phys. Rev. A 2008, 78, 062713

P.N. Abufager, P.G. Lustemberg, C. Crespos, H.F. Busnengo
DFT study of dissociative adsorption of hydrogen sulfide on Cu(111) and Au(111)
Langmuir 2008, 24, 14022

P. Bargueno, T. González-Lezana, P. Larrégaray, L. Bonnet, J.-C. Rayez, M. Hankel, S. C. Smith, A.J. H. M. Meijer
Study of the H+O2 reaction by means of quantum mechanical and statistical approaches: the dynamics on two different potential energy surfaces
J. Chem. Phys. 2008, 128, 244308

S.A. Egorov, P. Larrégaray
Absorption and emission lineshapes and ultrafast solvation dynamics of NO in parahydrogen
J. Chem. Phys. 2008, 128, 244502

F. Dayou, P. Larrégaray, L. Bonnet, J.-C. Rayez, P. Nilo Arenas, T. González-Lezana
A comparative study of the Si+O2 --> SiO+O reaction dynamics from quasiclassical trajectory and statistical based methods
J. Chem. Phys. 2008, 128, 174307

M.L. Gonzalez-Martinez, W. Arbelo-Gonzalez, J. Rubayo-Soneira, L. Bonnet, J.-C. Rayez
Vibrational predissociation of van der Waals complexes : Quasi-classical results with Gaussian-weighted trajectories
Chem. Phys. Lett. 2008, 65, 463

L. Bonnet
The method of Gaussian weighted trajectories. III. An adiabaticity correction proposal
J. Chem. Phys. 2008, 128, 044109

D.-C. Che, T. Matsuo, Y. Yano, L. Bonnet, Toshio Kasai
Negative collision energy dependence of Br formation in the OH + HBr reaction
Phys. Chem. Chem. Phys. 2008, 10, 1419

O. Roncero, M.P. de Lara-Castells, G. Delgado-Barrio, P. Villareal, T. Stoecklin, A. Voronin, J.-C. Rayez
Exact, Born-Oppenheimer, and quantum-chemistry-like calculations in helium clusters doped with light molecules : The He2N2(X) system
J. Chem. Phys. 2008, 128, 164313

S. Picaud, B. Collignon, P.N.M. Hoang, J.-C. Rayez
Adsorption of water molecules on partially oxidized graphite surfaces: a molecular dynamics study of the competition between OH and COOH sites
Phys. Chem. Chem. Phys. 2008, 10, 6998

J.-C. Araujo de Silva, J.P. Pillot, M. Birot, J.P. Desvergnes, D. Liotard, J.-C. Rayez, M.-T. Rayez
The Si-B chromophore: a joint experimental and theoretical investigation
J. Organometal. Chem. 2008, 693, 2592

G. Guillon, T. Stoecklin, A. Voronin
Zeeman relaxation of N2+ (2Σ+) in collisions with 3He and 4He
Eur. Phys. J. D. 2008, 46, 83

T. Stoecklin, A. Voronin
Vibrational and rotational energy transfer of CH+ in collisions with 4He and 3He
Eur. Phys. J. D. 2008, 46, 259

J. Franz, F. A. Gianturco, K. L. Baluja, J. Tennyson, R. R. Lucchese, T. L. Gibson, T. Stoecklin
Correlation-polarisation effects in electron/positron scattering from acetylene: a comparison of computational models.
Nucl. Inst. Meth. B 2008, 266, 425

T. Stoecklin, A. Voronin, A. K. Dham, J. Sanchez-Fortun Stoker, F. R. W. McCourt
A comparative multi-property analysis of existing models for the He-N2 potential energy surface
Mol. Phys. 2008, 106, 75

G. Guillon, T. Stoecklin, A. Voronin
Spin depolarisation of N2+ (2Σ+) in collisions with 3He and 4He in a magnetic field
Phys. Rev. A. 2008, 77, 042718

T. Stoecklin
Three dimensional atom-diatom quantum reactive scattering calculations using absorbing potential: Speed up of the propagation scheme
Phys. Chem. Chem. Phys. 2008, 10, 5045

G. Guillon, T. Stoecklin, A. Voronin, P. Halvick
Rotational relaxation of HF by collision with ortho and para-H2 molecules
J. Chem. Phys. 2008, 129, 094397

A. Zanchet, Ph. Halvick, B. Bussery-Honvault, P. Honvault
Differential cross sections and product energy distributions for the C+OH --> CO+H reaction using a quasiclassical trajectory method
J. Chem. Phys. 2008, 128, 204301

M. Jorfi, P. Honvault, Ph. Halvick, S.Y. Lin, H. Guo
Quasiclassical trajectory scattering calculations for the OH+O --> H+O2 reaction: Cross sections and rate constants
Chem. Phys. Lett. 2008, 53, 462


2007 :

I. Harsányi, P. Jóvári, G. Mészáros, L. Pusztai, Ph. A. Bopp
Neutron and X-ray diffraction studies of aqueous rubidium bromide solutions
J. Mol. Liq. 2007, 60, 131-132

S. Jost, P. Biswas, A. Schüring, J. Kärger, Ph. A. Bopp, R. Haberland, S. Fritzsche
Structure and diffusion of water molecules in chabazite: A molecular dynamics study
J. Phys. Chem. C, 2007, 111, 14707-14712

R. Méreau, A. Desmedt, K. D. M. Harris
Mechanistic aspects of the solid-state transformation of ammonium cyanate to urea at high pressure
J. Phys. Chem. B 2007, 111, 3960-3968.

J. Gagnepain, F. Castet, S. Quideau
Total Synthesis of (+)-Aquaticol by Biomimetic Phenol Dearomatization: Double Diastereofacial Differentiation in the Diels-Alder Dimerization of Orthoquinols with a C2He-Symmetric Transition State
Angew. Chem. int. Ed. 2007, 46, 1533.

J. Gagnepain, R. Méreau, D. Dejugnac, J.-M. Léger, F. Castet, D. Deffieux, L. Pouységu, S. Quideau
Regio- and Stereoselectivities in Diels-Alder Cyclodimerizations of Orthoquinonoid Cyclohexa-2,4-dienones
Tetrahedron, 2007, 63, 6493.

L. Ducasse, F. Castet, A. Fritsch, I. Huc, T. Buffeteau
DFT calculations and vibrational circular dichroism of aromatic foldamers
J. Phys. Chem. A, 2007, 111, 5092.

F. Mancois, L. Sanguinet, J.-L. Pozzo, M. Guillaume, B. Champagne, V. Rodriguez, F. Adamietz, L. Ducasse, F. Castet
Acido-Triggered Nonlinear Optical Switches: Benzazolo-oxazolidines
9 J. Phys. Chem. B. 2007, 111, 9795.

M. Guillaume, B. Champagne, N. Markova, V. Enchev, F. Castet
Ab Initio Investigation on the Second-Order Nonlinear Optical Responses in Keto-Enol Equilibria of Salicylideneanilines
J. Phys. Chem. A. 2007, 111, 9914.

F. Castet, B. Champagne, M. Nakano, H. Takahashi
Multi-Scale Simulations for Materials and Life Sciences
AIP Conf. Proc. 2007, 963(1), 350.

P. Aurel, A. Fritsch, L. Ducasse, M. Linares, J. Cornil, D. Beljonne, F. Castet
A Valence Bond Model to Evaluate Electronic Parameters for Charge Transport in Organic Aggregates
AIP Conf. Proc. 2007, 963(2), 295.

D. Cavagnat, L. Lespade, T. Buffeteau
Vibrational absorption and circular dichroism studies of trans-(3S,4S)-d6-Cyclopentene in the gas phase
J. Phys. Chem. A 2007, 111, 7014-7021

P.N. Abufager, C. Crespos, H.F. Busnengo
Modified Shepard interpolation method applied to trapping mediated adsorption dynamics
Phys. Chem. Chem. Phys. 2007, 9, 2258

P. Larrégaray, L. Bonnet, J.-C. Rayez
Mean potential phase space theory of chemical reactions
J. Chem. Phys. 2007, 127, 084308

L. Bonnet, P. Larrégaray, J.-C. Rayez
On the theory of complex forming chemical reactions: effect of parity conservation on the polarization of differential cross-sections
Phys. Chem. Chem. Phys. 2007, 9, 3228

M. L. González-Martínez, L. Bonnet, P. Larrégaray, J.-C. Rayez
Classical treatment of molecular collisions: striking improvement of the description of recoil energy distributions using Gaussian weighted trajectories
J. Chem. Phys. 2007, 126, 041102

P. Bargueno, T. Gonzalez-Lezana, P. Larrégaray, L. Bonnet, J.-C Rayez
Time dependent wave packet and statistical calculations on the H+O2 reaction
Phys. Chem. Chem. Phys. 2007, 9, 1127-1137

P. Halvick, T. Stoecklin, P. Larrégaray, L. Bonnet
Cross sections and low temperature rate coefficients for the H+CH+ reaction: a quasiclassical trajectory study
Phys. Chem. Chem. Phys. 2007, 9, 582-590

L. Bonnet, P. Larrégaray, B. Duguay, J.-C. Rayez, D.-C. Che, T. Kasai
Stereoselectivity as a probe of unexpected reaction pathways
Bull. Jap. Chem. Soc. 2007, 80, 707

A. Zanchet, P. Halvick, J.-C. Rayez, B. Bussery-Honvault, P. Honvault
Cross sections and rate constants for the C(3P) + OH(X2Π) --> CO(X1Σg+) + H(2S) reaction using a quasiclassical trajectory method
J. Chem. Phys. 2007, 126, 184308

F.A. Gianturco, T.Stoecklin
Scattering of electrons from gas-phase OCS(1 ): Comparing computed angular distributions and elastic cross sections with experiments
Chem. Phys. 2007, 332, 145

F.A. Gianturco, T. Stoecklin
Low energy electron scattering from gaseous CS2: Angular distribution and effects of exchange forces
Eur. Phys. J. D. 2007, 42, 85

G. Guillon, T. Stoecklin, A. Voronin
Effect of spin-rotation interaction in cold and ultra cold collision of N2+(2 +) with 3He and 4He:
Phys. Rev. A. 2007, 75, 052722

A. Faure, H. N. Varambhia, T. Stoecklin, J. Tennyson
Electron-impact rotational and hyperfine excitation of HCN, HNC, DCN, and DNC
Mon. Not. R. Astron. Soc. 2007, 382, 840

Ph. Halvick
A multiconfigurational approach of the symmetry breaking problem in the cyclic C3H radical
Chem. Phys. 2007, 79, 340


2006 :

G. Galliéro, J. Colombani, Ph. A. Bopp, B. Duguay, J.-P. Caltagirone, F. Montel
Thermal Diffusion in Micropores by Molecular Dynamics Computer Simulations
Physica A, 2006, 361, 494

J. B. Buhn, Ph. A. Bopp, M. B. Hampe
Structural and dynamical properties of liquid-liquid interfaces: A systematic molecular dynamics study
J. Mol. Liq. 2006, 125, 187

I. Harsányi, L. Pusztai, J.-C. Soetens, Ph. A. Bopp
Molecular dynamics simulations of aqueous RbBr-solutions over the entire solubility range at room temperature
J. Mol. Liq. 2006, 129, 80

J.-M. Andanson, Ph. A. Bopp, J.-C. Soetens
Relation between hydrogen bonding and intramolecular motions in liquid and supercritical methanol
J. Mol. Liq. 2006, 129, 101

M. Besnard, T. Tassaing, Y. Daten, J.-M. Andanson, J.-C. Soetens, F. Cansell, A. Loppinet-Serani, H. Reveron, C. Aymonier
Bringing together fundamental and applied science: the supercritical fluids route
Journal of Molecular Liquids, 2006, 125, 88

S. Canneaux, J.-C. Soetens, E. Hénon, F. Bohr
Accommodation of ethanol, acetone and benzaldehyde by the Liquid-Vapor Interface of Water: A Molecular Dynamics Study
Chemical Physics 2006, 327, 512

F. Castet, A. Fritsch, L. Ducasse
From organic superconductors to DNA: a fragment orbital-based model
Int. J. Quant. Chem. 2006, 106, 734.

P. d’Antuono, A. Fritsch, L. Ducasse, F. Castet, P. James, Y. Landais
Theoretical Study of Free-Radical-mediated 5-Exo-Trig Cyclizations of Chiral 3-substituted Hepta-1,6-dienes
J. Phys. Chem. A, 2006, 110, 3714.

L. Sanguinet, J.-L. Pozzo, M. Guillaume, B. Champagne, F. Castet, L. Ducasse, E. Maury, J. Soulié, F. Mançois, F. Adamietz, V. Rodriguez
Acidoswitchable NLO-Phores: Benzimidazolo[2,3-B]Oxazolidines
J. Phys. Chem. B, 2006, 110, 10672.

F. Mançois, V. Rodriguez, J.-L. Pozzo, B. Champagne, F. Castet
Theoretical design of molecular photo- and acido-triggered non-linear optical switches
Chem. Phys. Lett. 2006, 427, 153.

F.L. Gu , M. Guillaume, E. Botek, B. Champagne, F. Castet, L. Ducasse, Y. Aoki
Elongation Method and Supermolecule Approach for the Calculation of Nonlinear Susceptibilities. Application to the 3-Methyl-4-Nitropyridine 1-Oxide and 2-Methyl-4-Nitroaniline Crystals
Journal of Computational Methods in Sciences and Engineering, 2006, 6, 171.

E. Botek, F. Castet, B. Champagne
Theoretical Investigation of the Second-Order Nonlinear Optical Properties of Helical Pyridine-Pyrimidine Oligomers
Chem. Eur. J. 2006, 12, 8687.

R. Raghunathan, J.P. Sutter, L. Ducasse, C. Desplanches, S. Ramasesha
Microscopic model for high-spin versus low-spin ground state in [Ni2M(CN)8](M=MoV,WV,NbIV) magnetic clusters
Phys. Rev. B 2006, 73, 104438-104445.

T. Buffeteau, L. Ducasse, L. Poniman, N. Delsuc, I. Huc
Vibrational circular dichroism and ab initio structure elucidation of an aromatic foldamer
Chem. Comm. 2006, 25, 2714-2716.

S. Ramasesha, R. Raghunathan, L. Ducasse, J.P. Sutter, C. Mathoniere
Microscopic model for superexchange interactions and photomagnetism in binuclear transition metal complexes
Phase Transitions 2006, 79, 637-654.

S. Bercion, M.-A. Couppe, K.Martin, L. Lespade, T. Buffeteau
IR, VCD, 1H, 13C NMR experimental and theoretical studies of a natural guaianolide: unambiguous determination of its absolute configuration
Journal of Molecular Structure, 2006, 791, 186-192

C. Crespos, H.-D. Meyer, R. Mowrey, and G.J. Kroes
Multi-configuration time-dependent Hartree method applied to molecular dissociation on surfaces: H2 on Pt(111).
J. Chem. Phys. 2006, 124, 074706.

B. van Ootegem, D. Conte, P. Tran, P. Vervisch, Ph. Regnier, C. Crespos, P. Larrégaray, L. Martin, J.-C. Rayez
Improvements on catalycity determination by numerical and experimental crossing
Proceedings of the 5th European Workshop on thermal protection systems and hot structures, Noordwijk, The Netherlands, ESA SP -631, August 2006, ISBN 92-9092-942-1

L. Bonnet, P. Larrégaray, J.-C. Rayez, T.Gonzalez-Lezana
Parity conservation and polarization of differential cross sections - "hot paper July 2006"
Phys. Chem. Chem. Phys. 2006, 8, 3951

L. Bonacina, P. Larrégaray, F. van Mourik, M. Chergui
The ultrafast structural response of solid para-Hydrogen: a complementary experimental/ simulation investigation
"selected in the virtual journal of ultrafast science" http://www.vjultrafast.org
J. Chem. Phys. 2006, 125, 054507

P. Larrégaray, G. H. Peslherbe
On the statistical nature of collision- and surface-induced dissociation: a theoretical investigation of aluminum clusters
J. Phys. Chem. A 2006, 110, 1658-1665

P. Larrégaray, L. Bonnet, J.-C. Rayez
Validity of semi-classical Phase Space Theory for atom-diatom insertion reactions
J. Phys. Chem. A. 2006, 110, 1552-1560

S. Picaud, B. Collignon, P. N. M. Hoang, J. C. Rayez
Molecular Dynamics simulation study of water adsorption on hydroxylated graphite surfaces
J. Phys. Chem. B 2006, 110, 8398

B. Collignon, P.N.M. Hoang, S. Picaud, D. Liotard, M.-T. Rayez, J. C. Rayez
A semi-empirical potential model for calculating interactions between large aromatic molecules and graphite surfaces
J. Mol. Structure THEOCHEM 2006, 272, 1

A. Perrier, L. Bonnet, J.-C. Rayez
Statisticodynamical approach of final state distributions in associative desorptions
J. Chem. Phys. 2006, 124, 194701

A. Perrier, L. Bonnet, J.-C. Rayez
Dynamical study of H2 and D2 desorbing from a Cu(111) surface
J. Phys. Chem A 2006, 110, 1608

L. Bonnet, J. C. Rayez
On the key factors of angular correlations in complex-forming elementary reactions
Eur. Phys. J. D 2006, 38, 65

N. Carrasco, M.-T. Rayez, J.-C. Rayez, J. F. Doussin
Experimental and theoretical study of the reaction of OH radical with sabinene
Phys. Chem. Chem. Phys. 2006, 8, 3211

J.P. Le Crane, M.-T. Rayez, J.-C. Rayez, E. Villenave
A reinvestigation of the kinetics and the mechanism of the CH3C(O)O2 + HO2 reaction using both experimental and theoretical approaches
Phys. Chem. Chem. Phys. 2006, 8, 2163

G. Guillon, T.Stoecklin
A comparative Nearside-Farside analysis of the He - N2 + and He-N2 inelastic collisions
Eur . Phys. J. D., 2006, 39, 359

F.A. Gianturco, T.Stoecklin
Scattering of electrons from gas-phase N2O (1 ): Computed cross sections and angular distributions in comparison with experiments
Eur . Phys. J. D., 2006, 40, 369

T.Stoecklin, A. Voronin
H- N2 inelastic collision dynamics on new potential energy surface
Chemical Physics, 2006, 331, 385


2005 :

T. Nanok, Ph. A. Bopp, J. Limtrakul
Molecular Dynamics Simulation Studies of the Adsorption and Diffusion of p-Xylene in Si-MCM-41
Z. Naturforsch., 2005, 60a, 805

G. Ferlat, A. San Miguel, J.-C. Soetens, P. Bopp
Combining EXAFS with numerical simulations for disorded systems
J. Phys.: Condens Matter, 2005, 17, 145

J-M. Andanson, J.-C. Soetens, T. Tassaing, M. Besnard
Hydrogen-bonding in supercritical Tert-Butanol assessed by vibrational spectroscopies and molecular dynamics simulations
J. Chem. Phys., 2005, 122, 174512

F. Castet, L.Ducasse, B. Champagne, L. Sanguinet, J-L. Pozzo, F. Adamietz, V. Rodriguez
Experimental and theoretical determination of the first-order hyperpolarizability of photo- and acidochromic indolino [2,1-b] oxazolidines
Synth. Metals. 2005, 155, 393.

A. Fritsch, L. Ducasse, F. Castet, S. Ramasesha
Charge Transport in DNA Strands Using Fragment Orbital Theory
Synth. Metals. 2005, 155, 418.

L. Sanguinet, J.L. Pozzo, V. Rodriguez, F. Adamietz, F. Castet, L. Ducasse, B. Champagne
Acido- and photo-triggered NLO properties enhancement
J. Phys. Chem. B, 2005, 109, 11139.

O. B. Borobia, P. Guionneau, H. Heise, F. H. Köhler, L. Ducasse, J. Vidal, J. Veciana, S. Golhen, L. Ouahab, J.-P. Sutter.
Discrepancy Between the Spin Distribution and the Magnetic Ground State for a Tri-Aminoxyl Substituted Triphenylphosphine Oxide Derivative
Chem. Eur. J., 2005, 11, 128-139.

D. Cavagnat, L. Lespade
CH-stretching overtone spectra of a fast rotating methyl group: 2-CH3 and 2-CHD2 pyridines
J. Phys. Chem. A, 2005, 109, 4062-4072

Z. Rong, L. Lespade, D. Cavagnat
Vibrational overtones of some deuterated propanes: the methylene chromophore
J. of Molecular Structure, 2005, 752 (1-3) : 45-53

L. Bonnet, P. Larrégaray and J.-C. Rayez
On the statisticodynamical approach of final state distributions in simple bond fissions
Phys. Chem. Chem. Phys. 2005, 7, 3540

L. Bonacina, P. Larrégaray, F. van Mourik, M. Chergui
The ultrafast lattice response of quantum solids to an impulsive local perturbation
Phys. Rev. Lett. 2005, 95, 015301

P. Larrégaray, A. Cavina, M. Chergui
Ultrafast solvent response upon a change of the solute size in non-polar supercritical fluids
Chem. Phys. 2005, 308, 13

C. Reese, T. Stoecklin, A. Voronin, J. C. Rayez
Rotational excitation and de-excitation of HF molecules by He atoms
Astronomy and Astrophysics, 2005, 430, 1139

B. Collignon, P.N.M. Hoang, S. Picaud, J. C. Rayez
Ab initio study of the water adsorption on hydroxylated graphite surfaces
Chem. Phys. Lett. 2005, 406, 430

N. Pineau, H. F. Busnengo, J. C. Rayez, A. Salin
Relaxation of hot atoms following H2 dissociation on a Pd(111) surface
J. Chem. Phys. 2005, 122, 214705

A. Perrier, L. Bonnet, D. Liotard, J. C. Rayez
On the dynamics of H2 desorbing from a Pt(111) surface
Surface Science 2005, 581, 189

B. Collignon, P.N.M. Hoang, S. Picaud, J.-C. Rayez
Clustering of water molecules on model soot particles : an ab initio study
Computing Letters 2005, 1, 277

N. Perron, N. Pineau, E. Arquis, J.-C. Rayez, A. Salin
Adsorption of atomic oxygen on the Cu(100) surface
Surface Science 2005, 599, 160

L. Bonnet, J.-C. Rayez
On Gaussian weighted trajectories in Semiclassical and other methods for understanding molecular collisions and chemical reactions
Edited by D. Sokolovski, J.N.L. Connor and S. Sen CCP6, 2005, Daresbury 139

T.Stoecklin, P.Halvick
Low temperature quantum rate coefficient of the H + CH+ reaction
Phys. Chem. Chem. Phys. 2005, 7, 2446

T.Stoecklin and A. Voronin
Strong isotope effect in ultracold collision of N2+ (ν=1, j=0) with He: a case study of virtual state scattering
Phys Rev A. 2005, 72, 042714