Université de Perpignan Via Domitia


Analyse vibrationnelle au-delà du régime harmonique par dynamique moléculaire ab-initio :
le cas de la cytosine dans ses formes anhydres et aqueuses
Philippe Carbonniere, Sandrine Thicoipe, Thibault Very, Xavier Assfeld

Trajectories-only computation of quantum cumulative reaction probabilities.

Gérard Parlant
, Yong-Cheng Ou, Kisam Park, Bill Poirier

Photo-organic Chemistry Guided by Laser Pulses
Application : Ring-opening of Benzopyran
Mohamad Saab, Loic Joubert Doriol, Benjamin Lasorne, Fabien Gatti

Modeling of field emission from free-electron metal surfaces
Boyan Obreshkov, Bruno Lepetit

Crystallographic Anisotropy in Eley-Rideal abstraction dynamics H+H/W(100) versus H+H/W(110)
Rémi Petuya

Ultrafast exciton self-trapping upon geometry deformation
in perylene-based molecular aggregates
 Alexander Schubert

Unprecedented, very large Eley-Rideal reactivity
between hydrogen atoms on Ag(111)
 Didier Lemoine

Relaxation time of interacting dipoles in the self-consistent field approximation
Pierre-Michel Déjardin

Dynamic magnetic hysteresis loops and nonlinear susceptibility
of magnetic nanoparticles having biaxial anisotropy
Bachir Ouari, Pierre-Michel Déjardin, L. Méchernène, A. Bendeddouche, Serguey. V. Titov, Yuri P. Kalmykov

Empirical force-fields for oxide materials
 Ayoub Nassour, Vincent Lignères, Patrice Bordat, Alain Marbeuf, Isabelle Baraille, Ross Brown

The role of pyramidalisations, torsion and stretching in the V←←N and R(3s)←N photodynamics of ethylene
Joaquim Jornet-Somoza,Benjamin Lasorne, Hans-Dieter Meyer, David Lauvergnat, Michael A. Robb, Fabien Gatti

Employment of car-parrinello molecular dynamics in research of systems with hydrogen bonds
Marek Boczar, Marek J. Wójcik

Finite Temperature Properties of Ionized PAH Clusters
Léo Dontot

Two-layer anharmonicity of infrared shifts in water clusters (H2O)N
Claude Leforestier

Interaction potentials and collision cross-sections needed for optimization
of low temperature plasma jets used in the biomedical field
Alexandre Chicheportiche, Mohammed Yousfi, Malika Benhenni, Bruno Lepetit, Florent Xavier Gadea, R. Kalus

Simulation of the dynamics and spectroscopy of doped helium droplets: Comparison with experiments
A. Hernando, Nadine Halberstadt


Calculs de spectres vibrationnels anharmoniques issus de simulation de trajectoires
par dynamique moléculaire : cas de la cytosine hydratée
Philippe Carbonnière (Pau)

Experimental investigation and Car-Parrinello molecular dynamic simulation
of infrared spectra of crystalline benzoic acid and its deuterated derivatives
M. Gług, Marek Boczar, Marek J. Wojcik (Cracovie)

Theoretical studies of(PAH)m(H2O)n+/0 in Ar matrices : model and benchmark
Christophe Iftner, Aude Simon, Xenia Korchagina,Mathias Rapacioli, Fernand Spiegelman (Toulouse)

Laser-induced dynamics simulations of the electronic and nuclear motions in ozone on the attosecond time scale
Benjamin Lasorne

Compétitivité de formation de liaisons H dans un mélange NMF-eau
 Salah Nasr (Monastir)

Neutralization of negative ions near surfaces
 Boyan Obreshkov, Bruno Lepetit (Toulouse)

Simulation de la Dynamique Réactionnelle au moyen de Trajectoires Quantiques
 Gérard Parlant, Bill Poirier (Montpellier)

Theoretical study of N2 scattering on W (100) surface
Rémi Petuya (Bordeaux)

Ultrafast exciton self-trapping upon geometry deformation in perylene-based molecular aggregates
 Alexander Schubert (Toulouse)

Wigner stationary function and extended diffusion in a double-well potential: transition from classical to quantum regime
Adina Velcescu, Paul Blaise, Yuri Kalmykov

Investigation of properties of hydrogen bonds in the paraphthalic acid crystal, using molecular dynamics method
Elzbieta Wierzbicka, Marek Boczar, Marek J. Wojcik (Cracovie)

Diffusion of CO on a Cu (100) surface
David Zanuttini (Montpellier)

*Liste indicative, non exclusive, non limitative pouvant être modifiée par les organisateurs

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Contact : Pr Paul Blaise  Tél : (33) (0) 4 68 66 21 08 - Fax : (33) (0) 4 68 66 22 34 - E-mail : blaise@univ-perp.fr