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Astrochemistry Water clusters Fenhexamide Auxiliary density functional theory HAP PAH Alanine dipeptide Atrazine Molecular dynamics Density functional tight binding Amorphous Approche mixte quantique/classique Agrégats aqueux d'ammonium/ammoniac DFTB Barium Density functional theory Carbon cluster DFTB-CI Polycyclic Aromatic Hydrocarbons Nanoparticles Infrared spectroscopy Agrégats protonés Effets de température Fi DUST Database Molecular clusters Dynamics Excited states Electronic Structure Benzene Molecular data Atomic data EXTENDED RED EMISSION Femtochimie 1 Catalysis FAR-IR Champ de forces BOMD Density Functional Theory EMISSION-SPECTRA Dynamique électronique Clusters ADFT 2 Collision Induced Dissociation CID Catalyse Electron and nuclear dynamics Carbonaceous grains Chemical shift Agrégats protonés uracile-eau Benzene dimers DFT Finite-temperature effects Corannulene Charged system and open shell Fenhexamid ISM molecules Quantum chemistry White dwarfs CAH Car-Parrinello molecular dynamics Disconnectivity tree Ammonium/ammonia water clusters Dusty plasma Electronic structure Astrochimie Configuration interaction Dynamique Moléculaire Car-Parrinello Agrégats moléculaires Au147 CONSTANTS Energie renouvelable Dynamique moléculaire Agrégats aqueux Agrégats d'eau Biodegradation Dftb 22 pole cryogenic ion trap Clay mineral Agrégats Disconnectivity Tree Free electron laser Charge transfer state CONFIGURATION-INTERACTION Argile SCC-DFTB Anharmonic Infrared Spectroscopy Argon Force fields Charge resonance Chimie quantique Line profiles Energy landscape Brown dwarfs Effets quantiques des noyaux Cryogenic ion trap

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