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Sujets

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