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