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