index - Modélisation, Agrégats, Dynamique

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Approche mixte quantique/classique Electronic structure ADFT Optical spectra Disconnectivity tree Modélisation 22 pole cryogenic ion trap Car-Parrinello molecular dynamics Argile Atrazine Quantum chemistry Agrégats DUST Line profiles Amorphous Catalyse Au147 Probability flows Nanoparticles ISM molecules Infrared ISM Water clusters QSAR Database Benzene Agrégats aqueux d'ammonium/ammoniac Anharmonic Infrared Spectroscopy Agrégats aqueux Champ de forces HAP Atomic scattering from surfaces CONFIGURATION-INTERACTION Brown dwarfs Carbon cluster Polycyclic aromatic hydrocarbon PAH Agrégats protonés Agrégats d'eau Molecular data Dehydrogenation mechanisms Clay mineral BOMD Chemical shift Methods laboratory molecular Argon Infrared spectra DFTB Agrégats moléculaires PTMD Photon-dominated region PDR Collision Induced Dissociation Clusters Charge resonance Astrochimie Astrochemistry Biodegradation DFTB-CI Charge transfer state Density functional theory CID DFT 1 Molecular processes Carbon clusters PAH Agrégats protonés uracile-eau Modelling Chimie quantique Density Functional Theory Configuration interaction Corannulene Dynamique moléculaire Barium Catalysis Gold Threshold algorithm Infrared spectroscopy Auxiliary density functional theory Cryogenic ion trap Polycyclic Aromatic Hydrocarbons Charge Clustering Excited states Molecular clusters Benzene dimers Gold clusters CONSTANTS SCC-DFTB Polycyclic aromatic hydrocarbons Ammonium/ammonia water clusters Dynamique électronique Alanine dipeptide Charged system and open shell Carbonaceous grains Atomic data White dwarfs Molecular dynamics Abundances -ISM 2 CAH

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