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Année 2017


Année 2016


Année 2015

  • A Theoretical Study of the Kinetics of the Hydrogen Atom Abstraction Reactions from Cyclopropane by H, O (3P), and Cl (2P3/2) Atoms and OH Radicals
    International Journal of Chemical Kinetics, 47, 232-245
    F. Louis

  • Atomistic simulations of ½<110> screw dislocation core in magnesium oxide
    Computational Materials Science, 103, 250-255
    P. Carrez, J. Godet & P. Cordier
  • Gas-phase Reactivity of Cesium-Containing Species by Quantum Chemistry
    Journal of Physical Chemistry A, 119, 9373-9384
    K. Sulkova, L. Cantrel, F. Louis


  • Ground state analytical ab initio intermolecular potential for the Cl2-water system
    J. Chem. Phys. 142(14), 144310
    L. Hormain, M. Monnerville, C. Toubin, D. Duflot, B. Pouilly, S. Briquez, M. I. Bernal-Uruchurtu and R. Hernández-Lamoneda

  • Hepatitis c treatment as prevention of viral transmission and liver-related morbidity in persons who inject drugs
    A. Cousien, V.C. Tran, S. Deuffic-Burban, M. Jauffret-Roustide, J.S. Dhersin, Y. Yazdanpanah
  • Identification of Di(oxymethylene)glycol in the Raman Spectrum of Formaldehyde Aqueous Solutions by ab Initio Molecular Dynamics Simulations and Quantum Chemistry Calculations
    The Journal of Physical Chemistry A 2015 119 (38), 9785-9793
    Pauline Delcroix, Marco Pagliai, Gianni Cardini, Didier Bégué, & Benjamin Hanoune
  • Modeling defects and plasticity in MgSiO3 post-perovskite: 1- Generalized stacking faults
    Physics and Chemistry of Minerals, 42:781–792
    A.M. Goryaeva, Ph. Carrez & P. Cordier
  • Modeling defects and plasticity in MgSiO3 post-perovskite: 2- screw and edge [100] dislocations
    Physics and Chemistry of Minerals, 42:793–803
    A.M. Goryaeva, Ph. Carrez & P. Cordier
  • Modeling dislocation glide in Mg2SiO4 ringwoodite: Towards rheology under transition zone conditions
    Physics of the Earth and Planetary Interiors, 248, 20-29
    S. Ritterbex, Ph. Carrez, K. Gouriet & P. Cordier
  • Modeling the creep properties of olivine by 2.5-D dislocation dynamics simulations
    Physical Review B, 92(1) 014115
    F. Boioli, Ph. Carrez, P. Cordier, B. Devincre & M. Marquillie
  • On computer-intensive simulation and estimation methods for rare-event analysis in epidemic models
    Stat Med
    S. Clémençon, A. Cousien, M.D. Felipe, V.C. Tran

  • Phylogeographic pattern of range expansion provides evidence for cryptic species lineages in Silene nutans in Western Europe
    Heredity 1-9
    H. Martin, P. Touzet, F. Van Rossum, D. Delalande and J-F. Arnaud

  • Plasticity of the dense hydrous magnesium silicate Phase A at subduction zones conditions
    Physics of the Earth and Planetary Interiors, 248, 1-11
    K. Gouriet, N. Hilairet, E. Amiguet, N. Bolfan-Casanova, Y. Wang, B. Reynard & P. Cordier
  • Predictive Calculation of the Crystallization Tendency of Model Pharmaceuticals in the Supercooled State From Molecular Dynamics Simulations
    J. Phys. Chem.
    J. Gerges, F. Affouard
  • Steady state and low stresses in the lithospheric mantle inferred from dislocation modeling of creep in olivine
    Earth and Planetary Science Letters, 432, 232-242
    F. Boioli, A. Tommasi, P. Cordier, S. Demouchy, A. Mussi
  • Structural and Spectroscopic Properties of Methanediol in Aqueous Solutions from Quantum Chemistry Calculations and Ab Initio Molecular Dynamics Simulations
    The Journal of Physical Chemistry A 2015, 119 (2), 290-298
    Pauline Delcroix, Marco Pagliai, Gianni Cardini, Didier Bégué, & Benjamin Hanoune
  • Thermodynamic Properties of Gaseous Ruthenium Species
    J. Phys. Chem. A 119, 4961--4971
    F. Miradji, S. Souvi, L. Cantrel, F. Louis and V. Vallet

  • The Kinetics of the Reaction C2H5 + HI → C2H6 + I over an extended Temperature Range (213 - 623 K): Experiment and Modeling
    Zeitschrift fur Physikalische Chemie, 229, 1475-1502
    N. Leplat, J. Frederic, K. Sulkova, M. Sudolska, F. Louis, I. Cernusak, M. J. Rossi


Année 2014

  • Atomic core structure and mobility of [100](010) and [010](100) dislocations in MgSiO3 perovskite
    Acta Materialia 79 117-125
    P. Hirel, A. Kraych, P. Carrez, P. Cordier

  • Dislocation reactions, plastic anisotropy and forest strengthening in MgO at high temperature
    Mechanics of Materials, 71, 62-73
    J. Amodeo, B. Devincre, Ph. Carrez and P. Cordier

  • Modelling [100] and [010] screw dislocations in MgSiO3 perovskite based on the Peierls-Nabarro-Galerkin model
    Modelling and Simulation in Materials Science and Engineering, 025020 (17pp)
    K. Gouriet, P. Carrez & P. Cordier

  • Reactivity of CHI3 with OH Radicals: X-Abstraction Reaction Pathways (X = H, I), Atmospheric Chemistry, and Nuclear Safety
    Journal of Physical Chemistry A, 118, 9512-9520
    M. Sudolska, F. Louis, L. Cernusak


  • Spatial genetic structure in Beta vulgaris subsp. maritima and Beta macrocarpa reveals the effect of contrasting mating system, influence of marine currents, and footprints of postglacial recolonization routes
    Ecology and Evolution 1828-1852
    M. Leys, E. J. Petit, Y. El-Bahloul, C. Liso, S. Fournet & J-F. Arnaud


  • The Interaction between Selection, Demography and Selfing and How It Affects Population Viability, Plos One
    Diala Abu Awad, Sophie Gallina, Cyrille Bonamy, Sylvain Billiard


Année 2013


  • Advances in mechanistic understanding of iodine behaviour in PHEBUS-FP tests with the help of ab initio calculations
    Annals of Nuclear Energy, 61, 170-178
    L. Cantrel, F. Louis, F. Cousin


  • A Theoretical Study of the X-Abstraction Reactions (X = H, Br, or I) from CH2IBr by OH Radicals: Implications for Atmospheric Chemistry
    Zeitschrift für Physikalische Chemie, Special Issue Milestones in Physical Chemistry: The Potential Energy Surface, from Eyring and Polanyi to the present day, 227, 1337-1359
    K. Sulka, K. Sulkova, F. Louis, P. Neogrady, I. Cernusak


  • Atmospheric Reactivity of CH2ICl with OH Radicals: High-Level OVOS CCSD(T) Calculations for the X-Abstraction Pathways (X = H, Cl, or I)
    Journal of Physical Chemistry A
    K. Sulkova, M. Sulka, F. Louis, P. Neogrady

  • First-principles study of the ideal strength of Fe3C cementite
    Materials Science and Engineering: A
    N. Garvik, Ph. Carrez, P. Cordier
  • Thermochemistry of small iodine species
    Physica Scripta, 88, 058304
    K. Sulkiva, J. Frederic, F. Louis, L. Cantrel, L. Demovic, I. Cernusak


Année 2012

  • A Theoretical Study of H-Abstration Reactions from CH3Cl and CH3Br by ClO and BrO Radicals
    J. Phys. Chem A
    S. Canneaux, C. Hammaecher, T. Cours, F. Louis, M. Ribaucour
  • Ab Initio Calculations and Iodine Kinetic Modelling in the Reactor Coolant System of a Pressurised Water Reactor in case of Severe Nuclear Accident
    Comput. Theor. Chem., special issue: ‘’Chemical reactivity, from accurate theories to simple models, in honor of Professor Jean-Claude Rayez’’
    B. Xerri, S. Canneaux, F. Louis, J. Trincal, F. Cousin, M. Badawi, L. Cantrel
  • Ab initio study of metastable layered perovskites R2Ti2O7 (R = Sm and Gd)
    Physical Review B
    A. Sayede, E. Bruyer & M. Springborg
  • An Extensive Methodological Theoretical Study of the Kinetics of the Benzylperoxy Radical Isomerization
    Comput. Theor. Chem.
    S. Canneaux, C. Hammaecher, M. Ribaucour
  • Computation of charge distribution and electrostatic potential in silicates with the use of chemical potential equalization models
    Journal of Physical Chemistry C
    T. Verstraelen, S. V. Sukhomlinov, V. Van Speybroeck, M. Waroquier, K.S. Smirnov
  • Detailed Modeling of the Atmospheric Degradation Mechanism of Brominated Very-Short Lived Species, Atm. Env.
    G. Krysztofiak, V. Catoire, G. Poulet, V. Marecal, M. Pirre, F. Louis, S. Canneaux, B. Josse
  • Effects in the 800 keV 3He implantation in W followed by isochronal annealing at 900 K, accepted in Nucl. Instr. Meth. B.
    A. De Backer, C. J. Ortiz, C. Domain, M. F. Barthe, C. S. Becquart
  • Genome-wide haplotype association study identifies the FRMD4A gene as a risk locus for Alzheimer's disease
    Molecular Psychiatry,
    Lambert JC, Grenier-Boley B, Harold D, Zelenika D, Chouraki V, Kamatani Y, Sleegers K, Ikram MA, Hiltunen M, Reitz C, Mateo I, Feulner T, Bullido M, Galimberti D, Concari L, Alvarez V, Sims R, Gerrish A, Chapman J, Deniz-Naranjo C, Solfrizzi V, Sorbi S, Arosio B, Spalletta G, Siciliano G, Epelbaum J, Hannequin D, Dartigues JF, Tzourio C, Berr C, Schrijvers EM, Rogers R, Tosto G, Pasquier F, Bettens K, Van Cauwenberghe C, Fratiglioni L, Graff C, Delepine M, Ferri R, Reynolds CA, Lannfelt L, Ingelsson M, Prince JA, Chillotti C, Pilotto A, Seripa D, Boland A, Mancuso M, Bossù P, Annoni G, Nacmias B, Bosco P, Panza F, Sanchez-Garcia F, Del Zompo M, Coto E, Owen M, O'Donovan M, Valdivieso F, Caffara P, Scarpini E, Combarros O, Buée L, Campion D, Soininen H, Breteler M, Riemenschneider M, Van Broeckhoven C, Alpérovitch A, Lathrop M, Trégouët DA, Williams J, Amouyel P
  • LES modeling of converging- diverging turbulent channel flow
    J. Turbulence,
    L. Kuban, J.-P Laval, Elsner, W., A. Tyliszczak, M. Marquillie
  • Lattice dynamics of β-V2O5: Raman spectroscopic insight into the atomistic structure of a high-pressure vanadium pentoxide polymorph
    Inorg. Chem.
    R. Baddour-Hadjean, M.B. Smirnov, K.S. Smirnov, V.Y. Kazimirov, J.M. Gallardo-Amores, U. Amador, M.E. Arroyo-de Dompablo, J.F. Pereira-Ramos
  • Modelisation of atmospheric pollutant emissions over the french northern region using database management system
    Advances in Intelligent and Soft Computing
    P. Lebègue, V. Fèvre-Nollet, M. Mendez, L. Declerck
  • Modelling of the implantation and the annealing stages of 800 keV 3He implanted tungsten: formation of nanovoids in the near surface region
    Jour. Nucl. Mater
    A. De Backer, P.E. Lhuillier, C.S. Becquart & M.F. Barthe
  • Modelling the rheology of MgO under Earth’s mantle pressure, temperature and strain rates
    P. Cordier, J. Amodeo, P. Carrez,
  • Molecular Structures and Thermodynamic Properties of 12 Gaseous Cesium-Containing Species of Nuclear Safety Interest: Cs2, CsH, CsO, Cs2O, CsX, and Cs2X2 (X = OH, Cl, Br, and I)
    J. Nucl. Mat.
    M. Badawi, B. Xerri, S. Canneaux, L. Cantrel, F. Louis
  • Phase-field modeling of precipitate evolution dynamics in elastically inhomogeneous low-symmetry systems: Application to hydride precipitation in Zr,
    Acta Materialia
    L. Thuinet, A. De Backer, A. Legris
  • Retrieval of aerosol microphysical and optical properties above liquid clouds from POLDER/PARASOL polarization measurements
    Waquet, F., Cornet C., Deuzé J.-L., Dubovik O., Ducos F., Goloub P., Herman M., Lapionak T., Labonnote L., Riedi J., Tanré D., Thieuleux F., and Vanbauce C.
  • Solute – point defect interactions in BCC systems: focus on first principles modelling in W and RPV steels, Current Opinion in Solid State & Materials Science
    C.S. Becquart & C. Domain
  • Structure-dependent interatomic dispersion coefficients in oxides with maximally localized Wannier functions
    J. Phys.: Condens. Matter
    S.V. Sukhomlinov, K.S. Smirnov
  • Thermochemical Data and Additivity Group Values for Ten Species of o-Xylene Low-Temperature Oxidation Mechanism,
    J. Phys. Chem. A
    S. Canneaux, R. Vandeputte, C. Hammaecher, F. Louis, M. Ribaucour
  • Vertebrate time-tree elucidates the biogeographic pattern of a major biotic change around the K–T boundary in Madagascar, Proceedings of the National Academy of Sciences of the USA
    A.Crottini, O. Madsen, C. Poux, A. Strauß, D. R. Vieites, M. Vences


Année 2011

  • A Theoretical Study of the H-abstraction Reactions from HOI by Moist Air Radiolytic Products (H, OH, and O (3P)) and Iodine Atoms (2P3/2)
    Journal of Physical Chemistry A
    C. Hammaecher, S. Canneaux, F. Louis, L. Cantrel
  • A Theoretical Study of the Kinetics of the Forward and Reverse Reactions HI + CH3 = I + CH4
    Chemical Physics Letters
    K. Meciarova, M. Sulka, S. Canneaux, F. Louis, I. Cernusak
  • A Theoretical Study of the NCN (3Σ-) Biradical Thermochemical Properties: Implications for combustion chemistry
    Computational and Theoretical Chemistry
    S. Canneaux, A. Wallet, M. Ribaucour, F. Louis
  • Atmospheric reactivity of CH3I and CH2I2 with OH radicals: A Comparative study of the H- versus I-abstraction
    Computational and Theoretical Chemistry
    F. Louis, I. Cernusak, S. Canneaux, K. Meciarova
  • Effot of water on the stability of Mo and CoMo hydrodeoxygenation catalysts: A combined experimental and DFT study
    Journal of Catalysis
    M. Badawi, J.-F. Paul, S. Cristol, E. Payen, Y. Romero, F. Richard, S. Brunet, D. Lambert, X. Portier, A. Popov, E. Kondratieva, J.-M. Goupil, J. El Fallah, J. P. Gilson, L. Mariey, A. Travert, F. Maugé
  • Genetic heterogeneity among Eurytemora affinis populations in Western Europe
    Marine Biology
    Gesche Winkler, Sami Souissi, Céline Poux, Vincent Castric
  • Guaiacol derivatives and inhibiting species adsorption over MoS2 and CoMoS catalysts under HDO conditions : A DFT study
    Catalysis Communication
    M. Badawi, J.-F.Paul, S. Cristol, E. Payen
  • Microstructure and Nanoscale Piezoelectric/Ferroelectric Properties in La2Ti2O7 Thin Films Grown on (110)-Oriented Doped Nb:SrTiO3 Substrates
    Advanced Engineering Materials
    Z. Shao, S. Saitzek, P. Roussel, A. Ferri, E. Bruyer, A. Sayede, M. Rguiti, O. Mentré, R. Desfeux
  • Modelling radiation damage and He production in tungsten
    Phys. Scr.
    C.S. Becquart, M.F. Barthe & A. De Backer


Année 2010

  • A Theoretical Study of the Gas-Phase Reactions of Iodine Atoms (2P3/2) with H2, H2O, HI, and OH
    Journal of Physical Chemistry A
    S. Canneaux, B. Xerri, F. Louis, L. Cantrel
  • Control of separation in a convergent/divergent channel by means of pulsed-jets
    J. Turbulence
    J.-P. Laval, C. Braud, G. Fournier and M. Stanislas
  • Density functionnal calculations of the structural, electronic and ferroelectric properties of high-k titanate Re2Ti2O7 (Re = La and Nd)
    Journal Of Applied Physics
    E. Bruyer & A. Sayede
  • First-principles calculations of NMR parameters for phosphate materials
    Magn. Reson. Chem.
    Filipe Vasconcelos, Sylvain Cristol, Jean-François Paul, Lionel Montagne, Francesco Mauri, Laurent Delevoye
  • Microstructural evolution of irradiated tungsten: ab initio parameterization of an okmc model,
    J. Nucl. Mater.
    C.S. Becquart, C. Domain, U. Sarkar, A. DeBacker & M. Hou
  • Microstructure evolution of irradiated tungsten: crystal effects in He and H implantation as modelled in the binary collision approximation
    J. Nucl. Mater.
    M. Hou, C. J. Ortiz, C.S. Becquart, C. Domain, U. Sarkar& A. Debacker
  • Modelling thermal activation of (110)(110) slip at low temperature in SrTiO3
    Scripta Materialia
    P. Carrez, D. Ferré, C. Denoual, P. Cordier
  • New insights into oxygen environments generated during phosphate glass alteration: a combined 17O MAS and MQMAS NMR and first principles calculations study,
    Phys. Chem. Chem. Phys.
    Nina Forler, Filipe Vasconcelos, Sylvain Cristol, Jean-François Paul, Lionel Montagne, Thibault Charpentier, Francesco Mauri, Laurent Delevoye
  • Numerical simulations of the flow in a converging-diverging channel with control through a spanwise slot, Int.
    J. Flow Control
    G. Fournier, J.-P Laval, C. Braud, and M. Stanislas
  • Peierls–Nabarro modelling of dislocations in diopside
    Physics and Chemistry of Minerals
    A. Metsue, P. Carrez, C. Denoual, D. Mainprice, P. Cordier
  • Periodic DFT and Atomistic Thermodynamic Studies of Cobalt Spinel Nanocrystals in Wet Environment – Molecular Interpretation of Water Adsorption Equilibria
    Journal of Physical Chemistry C
    Z. Sojka, F. Zasada, W. Piskorz, S. Cristol, J.-F. Paul, A. Kotarba


Année 2009

  • A CASPT2 Theoretical Study of the Kinetics of the 2-, 3-, and 4-Methylbenzylperoxy Radicals Isomerization
    Journal of Physical Chemistry A
    S. Canneaux, F. Louis, M. Ribaucour, A. El Bakali, J.F. Pauwels
  • An object Kinetic Monte Carlo simulation of the dynamics of helium and point defects in tungsten
    J. Nucl. Mater.
    C.S. Becquart & C. Domain
  • PRI-49 “A density functional theory assessment of the clustering behaviour He and H in tungsten
    J. Nucl. Mater.
    C.S. Becquart & C. Domain
  • Peierls-Nabarro modelling of dislocations in MgO from ambient pressure to 100 GPa
    Modelling and Simulation in Materials Science and Engineering
    P. Carrez, D. Ferre, P. Cordier


Année 2008

  • A Theoretical Study of the Kinetics of the Isomerization of the Benzylperoxy Radical
    Journal of Physical Chemistry A
    S. Canneaux, F. Louis, M. Ribaucour, R. Minetti, A. El Bakali, J.F. Pauwels
  • An unexpected twisted structure for the 2,2’-bipyridine anion radical evidenced by resonance Raman spectra simulations
    J. Mol. Struct.
    C. Lapouge, O. Poizat, G. Buntinx
  • Application of a regional atmospheric emission inventory to ozone and PM modelling over the french north region: the summer 2006 heat wave case study, Air pollution modelling an its application XIX
    BORREGO C., Miranda, Springer verlag Berlin Heidelberg, Nato Publishing
    E. Terrenoire, V. Févre-Nollet,
  • Complexation of Lead(II) by Chlorogenic Acid: Experimental and Theoretical Study
    J. Phys. Chem.
    J.P. Cornard, C. Lapouge, L. Dangleterre, C. Allet-Bodelo
  • Microstructural evolution under high flux irradiation of dilute Fe-CuNiMnSi alloys studied by atomic kinetic Monte Carlo model accounting for both vacancies and self interstitials
    J. Nucl. Mater.
    E. Vincent, C.S. Becquart & C. Domain
  • Modeling dislocation cores in SrTiO3 using the Peierls-Nabarro model
    Physical Review B
    D. Ferré, P. Carrez, P. Cordier
  • Photochemistry of metal complexes of 3-hydroxyflavone: towards a better understanding of the influence of solar light on the metal-soil organic matter interactions, Photochem.
    Photobiol. Sci.
    S. Protti, A. Mezzetti, C. Lapouge, J.P. Cornard
  • Precipitation of the FeCu system: A critical review of atomic kinetic Monte Carlo simulations
    Jour. Nucl. Mater.
    E. Vincent, C.S. Becquart, C. Pareige, P. Pareige and C. Domain
  • Spectroscopic and theoretical investigation of the solvent effects on the Al(III)-hydroxyflavone complexes
    L. Dangleterre, J.P. Cornard; C. Lapouge
  • The excited triplet (T1) state structure and vibrational properties of 2,2’-bipyridine
    Chem. Phys
    C. Lapouge, G. Buntinx, O. Poizat
  • Toward a better understanding of the regioselectivity of Al(III), protocatechuic acid complexation reaction
    J. Phys. Chem.
    E. André, C. Lapouge, J.P. Cornard


Année 2007

  • A DFT/TDDFT study of the structural and spectroscopic properties of Al(III) complexes with 4-nitrocatechol in acidic aqueous solution
    Chem. Phys.
    J.P. Cornard, C. Lapouge, J.C. Merlin
  • Characterization of the Al(III) binding site of Protocatechuic acid by electronic spectroscopy and quantum chemical calculations, Chemical Physics Letters
    E. André, J.P. Cornard, C. Lapouge
  • Metal complexation of protocatechuic acid and its derivates: Determination of the optimal computational conditions for simulation of electronic spectra, J. Mol. Struct. THEOCHEM
    E. André, C. Lapouge, J.P. Cornard
  • Modelling of electronic absorption spectrum of Pb(II)-caffeate complex by time-dependent density functional theory
    Chemical Physics Letters
    J.P. Cornard, C. Lapouge
  • Nearest neighbour assessments of spatial distribution in CO2 : a molecular dynamics analysis
    Chem. Phys.
    A. Idrissi, P. Damay, M. Kiselev
  • Reaction pathways involved in the mechanism of Al(III) chelation with caffeic acid: catechol and carboxylic functions competition
    C. Lapouge, J.P. Cornard


Année 2006

  • A Hybrid GMRES/LS-Arnoldi Method to Accelerate the Parallel Solution of Linear Systems, Computer and Mathematics
    Haiwu He, G. Bergere, S. Petiton
  • Absorption spectra of caffeic acid, caffeate and their 1:1 complex with Al(III): DFT and TD-DFT investigations
    J. Phys. Chem.
    J.P. Cornard, C. Lapouge
  • Analysis of the effect of translation-rotation coupling on diffusion along the molecular axes
    J. Phys. Chem.
    A. Idrissi, P. Damay, S. Krishtal, M. Kiselev
  • Analysis of the transverse and the longitudinal pseudodiffusion of CO2 in sub- and supercritical states: a molecular dynamics analysis
    J. Chem. Phys.
    A. Idrissi, P. Damay, S. Krishtal, M. Kiselev
  • DFT and TD-DFT investigation and spectroscopic characterization of the molecular and electronic structure of the Zn(II)–3-hydroxyflavone complex
    Chemical Physics Letters
    J.P. Cornard, L. Dangleterre, C. Lapouge
  • Quantum chemical simulation of resonance Raman and UV-visible spectra
    Lecture Series on Computer and Computational Sciences
    C. Lapouge, J.P. Cornard
  • Spectroscopic and theoretical studies of the Zn(II) chelation with hydroxyflavones,
    J. Phys. Chem.
    C. Lapouge, L. Dangleterre, J.P. Cornard
  • UV-visible and synchronous fluorescence spectroscopic investigations of the complexation of Al(III) with caffeic acid, in aqueous low acidic medium, Polyhedron
    J.P. Cornard, A. Caudron, J.C. Merlin


Année 2005

  • Ab initio and experimental studyof the K-shell spectra of 2,5-dihydrofuran, Chemical Physics
    D. Duflot, J.-P. Flament, A. Giuliani, J. Heinesch, M-J. Hubin-Franskin
  • Ab initio atomic-scale determination of point-defect structure in hcp zirconium, Philosophical Magazine
    A. Legris, C. Domain
  • Ab initio atomic-scale modeling of iodine effects on hcp zirconium, Philosophical Magazine
    A. Legris, C. Domain
  • Ab initio calculations of some atomic and point defect interactions involving C and N in Fe, Philosophical Magazine
    C. S. Becquart, C. Domain, J. Foct
  • An ab initio LAPW study of the α and β phases of bulk molybdenum trioxide, MoO3, Chemical Physics
    A.D. Sayede, T. Amriou, M. Pernisek, B. Khelifa and C. Mathieu
  • Computational and Spectroscopic Characterization of the Molecular and Electronic Structure of the Pb(II) - Quercetin Complex, J. Phys. Chem
    J.P. Cornard, L. Dangleterre, C. Lapouge
  • Determination of the chelating site preferentially involved in the complex of lead(II) with caffeic acid: A spectroscopic and structural study, J. Phys. Chem.
    L. Boilet, J.P. Cornard, C. Lapouge
  • Influence of crystal chemistry on ideal shear strength in forsterite: first principle calculations
    American Mineralogist
    J. Durinck, A. Legris & P. Cordier
  • Molecular structure and spectroscopic properties of 4-nitrocatechol at different pH: UV-visible, Raman, DFT and TD-DFT calculations, Chem. Phys.
    J.P. Cornard, Rasmiwetti, J.C. Merlin
  • Theoretical and experimental resonance Raman study of the fluorene radical cation, Chem. Phys.
    S. Zeggari, C. Lapouge, G. Buntinx, O. Poizat
  • Time Dependent Density Functional Theory Study of Electronic Absorption Properties of Lead(II) Complexes with a Series of Hydroxyflavones, J. Phys. Chem.
    C. Lapouge, J.P. Cornard
  • Time-resolved resonance Raman investigation and ab-initio calculations of the T1-state structure of thiocoumarin, Journal of Molecular Structure
    G. Burdzinski, G. Buntinx, O. Poizat, C. Lapouge


Année 2004

  • A parallel exact method for a bicriteria permutation flow-shop problem, PMS
    J. Lemesre, C. Dhaenens, E.G. Talbi
  • A parallel exact scheme to solve bicriteria problems, MOPGP
    J. Lemesre, C. Dhaenens, E.G. Talbi
  • Atomic-scale ab-initio study of the Zr-H system: II interaction of H with plane defects and mechanical properties, Acta materialia
    C. Domain, R. Besson, A. Legris
  • Comparative study of trehalose, sucrose and maltose in water solutions by molecular modelling, Europhys. Lett.
    P. Bordat, A. Lerbret, F. Affouard, J-Ph. Demaret, M. Descamps
  • DBT derivatives adsorption over molybdenum sulfide catalysts: A theoretical study, Journal of Catalysis
    S. Cristol, J.-F. Paul, E. Payen, D. bougeard, F. Hutschka, s. Clémendot
  • Effect of Al-doping on lithium nickel oxides, Journal of Power Sources
    T. Amriou, A.D. Sayede, B. Khelifa, C. Mathieu and H. Aourag
  • Handbook of Bioinspired Algorithms and Applications, CRC Press
    B. Weinberg and E-G. Talbi
  • Molecular Dynamics simulations and Neutron Spin Echo experiments of difluorotetrachloroethane glassy crystal, SLOW DYNAMICS IN COMPLEX SYSTEMS
    F. Affouard, E. Cochin, R. Decressain, M. Descamps, and W. Haeussler
  • Molecular spectroscopic study of complexed forms of the system lead(II), caffeic acid, Polyphenols Communication
    L. Boilet, J.P. Cornard, J.C. Merlin
  • Spectroscopic study of the complexation of aluminium with caffeic acid: a theoretical approach, Polyphenols Communication
    J.P. Cornard, C. Lapouge, J.C. Merlin
  • Structure and dynamics of interlayer species in a hydrated Zn-vermiculite. A molecular dynamics study, Phys. Chem. Chem. Phys.
    M. Arab, D. Bougeard, and K.S. Smirnov
  • Theoretical and experimental vibrational study of phenylurea: structure, solvent effect and inclusion process with the b-cyclodextrin in the solid state, Spectrochimica Acta
    L. Vrielynck, C. Lapouge, S. Marquis, J. Kister, N. Dupuy
  • Theoretical and spectroscopic investigation of a complex of Al(III) with caffeic acid, Journal of Physical Chemistry
    J.P. Cornard, C. Lapouge
  • Theoretical heterojunction bipolar cathode transferred electron device for high speed data optical/mm-wave self up converter, IEEE Transactions on Electron Devices
    C. Dalle


Année 2003

  • Ab initio contribution to the study of complexes formed during dilute FeCu alloys radiation, Nucl. Instr. and Meth in Phys. Res. B
    C.S. Becquart, C. Domain
  • Adaptive mechanisms for multi-objective evolutionary algorithms, CESA'03
    M. Basseur and F. Seynhaeve and E-G. Talbi
  • Comparison of the chelating power of hydroxyflavones, Journal of Molecular Structure
    J.P. Cornard, J.C. Merlin
  • Core shell excitation of 2-propenal (acrolein) at the O1s and C1s edges : an experimental and ab initio study, J. Chem. Phys.
    D. Duflot, J.-P. Flament, I. C. Walker, J. Heinesch, M-J. Hubin-Franskin
  • Core shell excitation of furan at the O1s and C1s edges : an experimental and ab initio study, J. Chem. Phys.
    D. Duflot, J.-P. Flament, A. Giuliani, J. Heinesch, M-J. Hubin-Franskin
  • Elucidation by computer simulations of the CUS regeneration mechanism during HDS over MoS2 in combination with 35S experiments, Research on Chemical Intermediates
    F. Dumeignil, J. F. Paul, E. W. Qian, A. Ishihara, E. Payen, T. Kabe
  • Forced stratified turbulence: Successive transitions with Reynolds number, Physical Review E
    J.-P. Laval, J. C. McWilliams, and B. Dubrulle
  • High Nitrogen Steel and Interstitial Alloying, Materials Science Forum
    J. Foct, C. Domain, C. Becquart, Vol. 426-432 (2003) 161.
  • Including the polarization in simulations of hydrated aluminosilicates.Model and application to water in silicalite, Chem. Phys.
    K.S. Smirnov and D. Bougeard
  • Molecular Dynamics simulation of norbornene plastic crystal, Journal of molecular structure
    F. Affouard, M. Descamps
  • Quantum mechanical study of clean and H-covred-MoO3 (100) surface, Journal of Theoretical and Computational Chemistry
    A.D. Sayede, B. Khelifa, C. Mathieu and H. Aourag
  • Resonance Raman spectra simulation of the biphenyl anion and cation radicals, J. Mol. Struct.
    C. Lapouge, G. Buntinx, O. Poizat
  • Structure and dynamics of the interlayer water in an uncharged 2:1 clay, Phys. Chem. Chem. Phys.
    M. Arab, D. Bougeard, and K.S. Smirnov
  • Vacancy Formation on MoS2 Hydrodesulfurization Catalyst: DFT Study of the Mechanism, Journal of Physical Chemistry
    J.-F. Paul, E. Payen
  • Vibrational and structural analysis of the radical cation of N,N,N',N'-tetramethylbenzidine based on ab initio calculations and time-resolved resonance Raman spectroscopy, Phys. Chem. Chem. Phys.
    L. Boilet, G. Buntinx, C. Lapouge, C. Lefumeux, O. Poiza


Année 2002

  • Ab initio calculations of defects in Fe and dilute Fe-Cu alloys, Phys. Rev. B
    C. Domain, C.S. Becquart
  • Atomic-scale ab initio study of the Zr-H system : I Bulk properties, Acta Materialia
    C. Domain, R. Besson, A. Legris
  • Complexes of aluminium (III) with isoquercitrin: Spectroscopic characterization and quantum chemical calculations, Polyhedron
    J.P. Cornard, J.C. Merlin
  • Comprehensive ab initio Thermodynamic Treatment of Impurities in Ordered Alloys: Application to Boron in B2 Fe-Al, Phys. Rev. Lett.
    R. Besson, A. Legris, J. Morillo
  • Experimental and computer simulation study of the vibrational spectra of vermiculite, Phys. Chem. Chem. Phys.
    M. Arab, D. Bougeard, and K.S. Smirnov
  • Liquid Metal Embrittlement of the martensitic steels 91: influence of the chemical composition of the liquid metal. Experiments and electronic structure calculations, Journal of Nuclear Materials
    A. Legris, G. Nicaise, J. -B. Vogt, J. Foct
  • Location of Protons in Anhydrous Keggin Heteropolyacids H3PMo12O40 and H3PW12O40 by 1Hà31P/31P à1H REDOR NMR and DFT Quantum Chemical Calculations, Journal of the American Chemical Society
    S. Ganapathy, M. Fournier, J.F. Paul, M. Guelton, L. Delevoye, and J.P. Amoureux
  • Quantum Chemistry of Hydrotreating Catalysts: a Periodical DFT Study of Hydrogen Activation over Mo‑based Sulfide Catalysts, Journal of the American Chemical Society
    A. Travert, H. Nakamura, R. A. van Santen, S. Cristol, J.-F. Paul, E. Payen
  • Resonance Raman spectra simulation of the 4,4'-bipyridine anion radical and N-protonated radical, J. Phys. Chem.
    C. Lapouge, G. Buntinx, O. Poizat
  • Spectroscopic and structural study of complexes of quercetin with Al(III), Journal of Inorganic Biochemistry
    J.P. Cornard, J.C. Merlin
  • Structure and Raman spectra of transient species in the catalytic disproportionation of hydrogene peroxide by molybdate ions, Journal of Raman Spectroscopy
    M. Arab, D. Bougeard, J.M. Aubry, J. Marko, J.F. Paul, E. Payen
  • Theoretical study of the MoS2 (100) surface: A chemical potential analysis of sulphur and hydrogen coverage :Part II Effect of the total pressure on surface statility, Journal of Physical Chemistry
    S. Cristol, J.F. Paul, E. Payen, D. Bougeard, S. Clémendot and F. Hutschka


Année 2001

  • A co-evolutionist meta-heuristic for the assignment of the frequencies in cellular networks, Computer Science LNCS
    B. Weinberg, V. Bachelet, E-G. Talbi
  • Complexes of Al(III) with 3'4'-dihydroxyflavone : characterization, theoretical and spectroscopic study, Spectrochim Acta A Mol Biomol Spectrosc.
    J.P. Cornard, A.C. Boudet, J.C. Merlin
  • Stuctural and spectroscopic investigation of 5-hydroxyflavone and its complex with aluminium, Journal of Molecular Structure
    J.P. Cornard, J.C. Merlin


Année 2000