Publications

Fragmentation dynamics of meso-tetraphenyl iron (III) porphyrin chloride dication under energy control
Li B., Allouche A. R., Bernard J., Bredy R., Qian D. B., Ma X., Martin S., Chen L.,
Journal of Chemical Physics, vol. 146, p. Journal of Chemical Physics (2017)
IRMPD Spectroscopy Sheds New (Infrared) Light on the Sulfate Pattern of Carbohydrates
Schindler B., Barnes L., Gray C. J., Chambert S., Flitsch S. L., Oomens J., Daniel R., Allouche A. R., Compagnon I.,
Journal of Physical Chemistry A, vol. 121, p. Journal of Physical Chemistry A (2017)
Bottom-Up Elucidation of Glycosidic Bond Stereochemistry
Gray C. J., Schindler B., Migas L. G., Picmanova M., Allouche A. R., Green A. P., Mandal S., Motawia M. S., Sanchez-Perez R., Bjarnholt N., Moller B. L., Rijs A. M., Barran P. E., Compagnon I., Eyers C. E., Flitsch S. L.,
Analytical Chemistry, vol. 89, p. Analytical Chemistry (2017)
Classical and ab Initio Plasmonics Meet at Sub-nanometric Noble Metal Rods
Sinha-Roy R., Garcia-Gonzalez P., Weissker H. C., Rabilloud F., Fernandez-Dominguez A. I.,
Acs Photonics, vol. 4, p. Acs Photonics (2017)
Structure, Stability, and Electronic and Magnetic Properties of VGen (n=1-19) Clusters
Siouani C., Mahtout S., Safer S., Rabilloud F.,
Journal of Physical Chemistry A, vol. 121, p. Journal of Physical Chemistry A (2017)
Ab-initio molecular treatment of the symmetric Mg2+-Mg charge transfer process
Amami M., Moussa A., Zaidi A., Lahmar S., Bacchus-Montabonel M. C.,
Chemical Physics Letters, vol. 646, p. Chemical Physics Letters (2016)
Theoretical study of bis(N-(5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl)ethanimidamidato)M complexes (M = Co, Ni, Cu, Zn, Pd, Cd): Structural, electronic and optical properties
Djebli Yacine, Bencharif Mustafa, Rabilloud Franck,
Computational and Theoretical Chemistry, vol. 1080, p. Computational and Theoretical Chemistry (2016)
Properties of neutral and charged cobalt-doped arsenic CoAsn(0 +/- 1) (n=1-15) clusters by density functional theory
Safer S., Mahtout S., Rezouali K., Belkhir M. A., Rabilloud F.,
Computational and Theoretical Chemistry, vol. 1090, p. Computational and Theoretical Chemistry (2016)
Fast and accurate hybrid QM//MM approach for computing anharmonic corrections to vibrational frequencies.
Barnes Loic, Schindler Baptiste, Compagnon Isabelle, Allouche Abdul-Rahman,
Journal of molecular modeling, vol. 22, p. Journal of molecular modeling (2016)
Molecular electrometer and binding of cations to phospholipid bilayers
Catte Andrea, Girych Mykhailo, Javanainen Matti, Loison Claire, Melcr Josef, Miettinen Markus S., Monticelli Luca, Maatta Jukka, Oganesyan Vasily S., Ollila O. H. Samuli, Tynkkynen Joona, Vilov Sergey,
Physical Chemistry Chemical Physics, vol. 18, p. Physical Chemistry Chemical Physics (2016)
Photodissociation of Trapped Rb-2(+) : Implications for Simultaneous Trapping of Atoms and Molecular Ions
Jyothi S., Ray Tridib, Dutta Sourav, Allouche A. R., Vexiau Romain, Dulieu Olivier, Rangwala S. A.,
Physical Review Letters, vol. 117, p. Physical Review Letters (2016)
MS/IR, a new MS-based hyphenated method for analysis of hexuronic acid epimers in glycosaminoglycans.
Schindler Baptiste, Renois-Predelus Gina, Bagdadi Nassiba, Melizi Sihem, Barnes Loic, Chambert Stephane, Allouche Abdul-Rahman, Compagnon Isabelle,
Glycoconjugate journal, vol. aucun volume trouv, p. Glycoconjugate journal (2016)
Absorption Spectra of Aryl Thiol-Coated Silver Nanoclusters: A Time-Dependent Density-Functional Study
Bousquet Benjamin, Cherif Mohamed, Huang Kunqiang, Rabilloud Franck,
Journal of Physical Chemistry C, vol. 119, p. Journal of Physical Chemistry C (2015)
Interplay between Raman shift and thermal expansion in graphene: Temperature-dependent measurements and analysis of substrate corrections
Linas S., Magnin Y., Poinsot B., Boisron O., Foerster G. D., Martinez V., Fulcrand R., Tournus F., Dupuis V., Rabilloud F., Bardotti L., Han Z., Kalita D., Bouchiat V., Calvo F.,
Physical Review B, vol. 91, p. Physical Review B (2015)
Al-X and Cu-X [X = Li, Na] nano-alloys: a low cost alternative to silver and gold nanoparticles for plasmonic applications
Debnath Shaikat, Said Suhana Mohd, Rabilloud Franck, Chatterjee Abhijit, Rashid Mohammad Mamunur, Mainal Azizah,
Rsc Advances, vol. 5, p. Rsc Advances (2015)
Atomistic Mechanisms for the Nucleation of Aluminum Oxide Nanoparticles
Journal of Physical Chemistry A, vol. 119, p. Journal of Physical Chemistry A (2015)
Anharmonic simulations of the vibrational spectrum of sulfated compounds: application to the glycosaminoglycan fragment glucosamine 6-sulfate
Barnes Loic, Schindler Baptiste, Allouche Abdul-Rahman, Simon Daniel, Chambert Stephane, Oomens Jos, Compagnon Isabelle,
Physical Chemistry Chemical Physics, vol. 17, p. Physical Chemistry Chemical Physics (2015)
Mixed Mechanism of Lubrication by Lipid Bilayer Stacks.
Botan Alexandru, Joly Laurent, Fillot Nicolas, Loison Claire,
Langmuir : the ACS journal of surfaces and colloids, vol. 31, p. Langmuir : the ACS journal of surfaces and colloids (2015)
Optical properties of prodigiosin and obatoclax: action spectroscopy and theoretical calculations
Drink Evangeline, Dugourd Philippe, Dumont Elise, Aronssohn Nils, Antoine Rodolphe, Loison Claire,
Physical Chemistry Chemical Physics, vol. 17, p. Physical Chemistry Chemical Physics (2015)
Atomistic modeling of epitaxial graphene on Ru(0001) and deposited ruthenium nanoparticles
Foerster G. D., Rabilloud F., Calvo F.,
Physical Review B, vol. 92, p. Physical Review B (2015)
Theoretical investigation on electronic, optical, and charge transport properties of new anthracene derivatives
Touhami A., Ben Chaabane R., Allouche A. R.,
Computational and Theoretical Chemistry, vol. 1073, p. Computational and Theoretical Chemistry (2015)
Toward Atomistic Resolution Structure of Phosphatidylcholine Headgroup and Glycerol Backbone at Different Ambient Conditions
Botan Alexandru, Favela-Rosales Fernando, Fuchs Patrick F. J., Javanainen Matti, Kanduc Matej, Kulig Waldemar, Lamber Antti, Loison Claire, Lyubartsev Alexander, Miettinen Markus S., Monticelli Luca, Maatta Jukka, Ollila O. H. Samuli, Retegan Marius, Rog,
Journal of Physical Chemistry B, vol. 119, p. Journal of Physical Chemistry B (2015)
A DFT study of the chemical and optical properties of 7-atom Ag-X [X = Li, Na] nanoalloys for potential applications in opto-electronics and catalysis
Debnath Shaikat, Said Suhana Mohd, Rabilloud Franck, Chatterjee Abhijit, Roslan Muhammad Faris, Mainal Azizah, Mahmood Mohamad Syafie,
Rsc Advances, vol. 5, p. Rsc Advances (2015)
Oxidation-Induced Surface Roughening of Aluminum Nanoparticles Formed in an Ablation Plume
Foerster Georg Daniel, Girault Marie, Menneveux Jerome, Lavisse Luc, Jouvard Jean-Marie, de Lucas Maria del Carmen Marco, Potin Valerie, Ouf Francois-Xavier, Kerkar Moussa, Le Garrec Jean-Luc, Carvou Erwann, Carles Sophie, Rabilloud Franck, Calvo Florent, ,
Physical Review Letters, vol. 115, p. Physical Review Letters (2015)
Fast radiative cooling of anthracene: Dependence on internal energy
Martin S., Ji M., Bernard J., Bredy R., Concina B., Allouche A. R., Joblin C., Ortega C., Montagne G., Cassimi A., Ngono-Ravache Y., Chen L.,
Physical Review A, vol. 92, p. Physical Review A (2015)
Interleaflet sliding in lipidic bilayers under shear flow: comparison of the gel and fluid phases using reversed non-equilibrium molecular dynamics simulations
Falk K., Fillot N., Sfarghiu A. M., Berthier Y., Loison C.,
Physical Chemistry Chemical Physics, vol. 16, p. Physical Chemistry Chemical Physics (2014)
Observation of the 4(1)Sigma(+)(g) State of Rb-2
Han X., Yang J., Guan Y., Zhou Z., Zhao W., Allouche A. R., Magnier S., Ahmed E. H., Lyyra A. M., Dai X.,
Chemical Physics Letters, vol. 601, p. Chemical Physics Letters (2014)
Thermal expansion of free-standing graphene: benchmarking semi-empirical potentials
Magnin Y., Forster G. D., Rabilloud F., Calvo F., Zappelli A., Bichara C.,
Journal of Physics-condensed Matter, vol. 26, p. Journal of Physics-condensed Matter (2014)
Single-electron capture by Al3+ ions from rare gases
Zaidi A., Moussa A., Amami M., Lahmar S., Bacchus-Montabonel M. C.,
Physical Review A, vol. 89, p. Physical Review A (2014)
Effective embedded-atom potential for metallic adsorbates on crystalline surfaces
Forster G. D., Magnin Y., Rabilloud F., Calvo F.,
Modelling and Simulation In Materials Science and Engineering, vol. 22, p. Modelling and Simulation In Materials Science and Engineering (2014)
Modeling proton-induced damage on 2-deoxy-D-ribose. Conformational analysis
du Penhoat M. A. H., Lopez-Tarifa P., Ghose K. K., Jeanvoine Y., Gaigeot M. P., Vuilleumier R., Politis M. F., Bacchus-Montabonel M. C.,
Journal of Molecular Modeling, vol. 20, p. Journal of Molecular Modeling (2014)
Theoretical study of charge exchange dynamics in He+ + NO collisions
European Physical Journal D, vol. 68, p. European Physical Journal D (2014)
Potassium-Uracil/Thymine Ring Cleavage Enhancement As Studied in Electron Transfer Experiments and Theoretical Calculations
Almeida D., Bacchus-Montabonel M. C., da Silva F. F., Garcia G., Limao-Vieira P.,
Journal of Physical Chemistry A, vol. 118, p. Journal of Physical Chemistry A (2014)
Distinguishing isobaric phosphated and sulfated carbohydrates by coupling of mass spectrometry with gas phase vibrational spectroscopy
Schindler B., Joshi J., Allouche A. R., Simon D., Chambert S., Brites V., Gaigeot M. P., Compagnon I.,
Physical Chemistry Chemical Physics, vol. 16, p. Physical Chemistry Chemical Physics (2014)
TDDFT Assessment of Functionals for Optical 0-0 Transitions in Small Radicals
Barnes L., Abdul-Al S., Allouche A. R.,
Journal of Physical Chemistry A, vol. 118, p. Journal of Physical Chemistry A (2014)
Upper bound to the ionization energy of Rb-85(2)
Bellos M. A., Carollo R., Banerjee J., Ascoli M., Allouche A. -. R., Eyler E. E., Gould P. L., Stwalley W. C.,
Physical Review A, vol. 87, p. Physical Review A (2013)
Theoretical investigation of the lithium 2p <- 2s photoabsorption spectra perturbed by atomic hydrogen
Lamoudi N., Bouledroua M., Alioua K., Allouche A. -. R., Aubert-Frecon M.,
Physical Review A, vol. 87, p. Physical Review A (2013)
Vacuum Ultraviolet Action Spectroscopy of Polysaccharides
Enjalbert Quentin, Brunet Claire, Vernier Arnaud, Allouche Abdul-Rahman, Antoine Rodolphe, Dugourd Philippe, Lemoine Jerome, Giuliani Alexandre, Nahon Laurent,
Journal of the American Society For Mass Spectrometry, vol. 24, p. Journal of the American Society For Mass Spectrometry (2013)
Photoabsorption profile and satellite features of the potassium 4s -> 4p transition perturbed by ground-state helium atoms
Boutarfa H., Alioua K., Bouledroua M., Allouche A. -. R., Aubert-Frecon M.,
Physical Review A, vol. 86, p. Physical Review A (2012)
Optical Properties of a Visible Push-Pull Chromophore Covalently Bound to Carbohydrates: Solution and Gas-Phase Spectroscopy Combined to Theoretical Investigations
Enjalbert Quentin, Racaud Amandine, Lemoine Jerome, Redon Sebastien, Ayhan Mehmet Menaf, Andraud Chantal, Chambert Stephane, Bretonniere Yann, Loison Claire, Antoine Rodolphe, Dugourd Philippe,
Journal of Physical Chemistry B, vol. 116, p. Journal of Physical Chemistry B (2012)
Conical intersections induced by the Renner effect: Selected systems (vol 504, pg 20, 2011)
Papp A., Halasz G. J., Bacchus-Montabonel M. C., Vibok A.,
Chemical Physics Letters, vol. 534, p. Chemical Physics Letters (2012)
Analysis of the Charge Transfer Mechanism in Ion-Molecule Collisions
Rozsalyi E., Bene E., Halasz G. J., Vibok A., Bacchus-Montabonel M. C.,
Advances In the Theory of Quantum Systems In Chemistry and Physics, vol. 22, p. Advances In the Theory of Quantum Systems In Chemistry and Physics (2012)
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