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[hal-02959734] Simulation of Liquids with the Tight-Binding Density-Functional Approach and Improved Atomic Charges


[hal-02915964] Threshold collision induced dissociation of pyrene cluster cations


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[hal-02491991] Theoretical investigation of the electronic relaxation in highly excited chrysene and tetracene: The effect of armchair vs zigzag edge


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[hal-02447448] Perturbation of the Surface of Amorphous Solid Water by the Adsorption of Polycyclic Aromatic Hydrocarbons


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[hal-02396783] Photo-processing of astro-PAHs


[hal-02385894] Structures and Energetics of Neutral and Cationic Pyrene Clusters



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Alanine dipeptide Catalysis Auxiliary density functional theory Approche mixte quantique/classique Optical spectra CAH EMISSION-SPECTRA HAP PAH Configuration interaction INFRARED-EMISSION Amorphous Molecular dynamics simulations Biodegradation Organochlorine pesticides DUST Molecular modeling MINI-SYMPOSIUM SPECTROSCOPY OF INTERFACES Atrazine Ion trap Niobates Argon Finite-temperature effects Agrégats moléculaires CONSTANTS IR EMISSION Molecular aggregates Barium Charge resonance Quantum chemistry Excited states Catalyse Métamitrone Molecular processes Density Functional Theory Free energy surface Infrared ISM Molecule-photon collisions Argile Molecular dynamics Force fields PHOTODISSOCIATION REGIONS DFTB-CI Interaction de configurations Nanoparticles Electronic structure Line profiles / brown dwarfs Carbon cluster Methods laboratory molecular Fenhexamide ISM molecules Nanoparticules Electron and nuclear dynamics Fenhexamid NMR POLARIZATION Metadynamics Astrochemistry MOLECULE 22 pole cryogenic ion trap Modélisation Dynamique Moléculaire Car-Parrinello Energie renouvelable Molecular dynamic simulation MAGNESIUM DEUTERIDE Modeling EXTENDED RED EMISSION ISM lines and bands Dftb GALAXIES Molecular clusters Interstellar extinction Car-Parrinello molecular dynamics Chimie quantique DFT Effets de température Brown dwarfs Champ de forces Chemical shift CONFIGURATION-INTERACTION Ne tagging spectroscopy Agrégats protonés Gold Infrared spectroscopy Mass spectrometry FAR-IR Dynamique moléculaire Metamitron PAHS Charged system and open shell Clusters Au147 Partial least squares Clay mineral Carbonaceous grains DFTB Matrice de gaz rare Molecular data Modelling LYING ELECTRONIC STATES