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Mots clés

INFRARED-EMISSION Free energy surface Champ de forces Partial least squares Au147 Chimie quantique Dynamique Moléculaire Car-Parrinello Density Functional Theory Théorie de la Fonctionnelle de la Densité Spectroscopie infrarouge CONFIGURATION-INTERACTION Line profiles / brown dwarfs CAH Matrice de gaz rare Tight-binding density functional theory Quantum/classical model MAGNESIUM DEUTERIDE Approche mixte quantique/classique 22 pole cryogenic ion trap PAHS Amorphous Metamitron Gold Effets de température SPITZER-SPACE-TELESCOPE Rare gas matrices Molecule-photon collisions Piège à ions Structure CONSTANTS Molecular aggregates IR EMISSION Molecular dynamics simulations Car-Parrinello molecular dynamics Nanoparticles Quantum chemistry GALAXIES PAH Finite-temperature effects Infrared spectroscopy RADICALS AND IONS Argon DFTB Agrégats protonés Métamitrone Photoelectron spectra Infrared ISM Electronic structure Alanine dipeptide Modélisation Protonated aggregates Clay mineral Sol Spectrométrie de masse X-2-SIGMA+ SYSTEM Metadynamics Biodegradation Fenhexamide Ne tagging spectroscopy Barium Umbrella Sampling ISM molecules Atrazine Soil DFT MOLECULE SCC-DFTB DUST Agrégats moléculaires Auxiliary density functional theory Photon-dominated region PDR PHOTODISSOCIATION REGIONS MINI-SYMPOSIUM SPECTROSCOPY OF INTERFACES POLARIZATION Molecular modeling Astrochemistry Organochlorine pesticides FAR-IR STAR-FORMING REGIONS Molecular dynamic simulation Argile ISM lines and bands Structure électronique Excited states LYING ELECTRONIC STATES EXTENDED RED EMISSION Mass spectrometry Molecular dynamics Fenhexamid Clusters Molecular clusters Modeling EMISSION-SPECTRA Force fields Photoionisation Dynamique moléculaire Pesticide Ion trap