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[hal-02385894] Structures and Energetics of Neutral and Cationic Pyrene Clusters  (11/30/19)  
[hal-02375800] Thermal evaporation of pyrene clusters  (11/26/19)  
[hal-01802401] Low-lying excited states of model proteins: Performances of the CC2 method versus multireference methods  (11/13/19)  
[hal-02326863] Evidencing the relationship between isomer spectra and melting: the 20- and 55-atom silver and gold cluster cases  (11/27/19)  
[hal-02308452] Mobility and dissociation of electronically excited Kr2+ ions in cold krypton plasma  (12/11/19)  
[hal-02305382] Theoretical description of interstellar ices from a multimethod approach  (10/31/19)  
[hal-02282079] New study of the line profiles of sodium perturbed by H 2  (11/9/19)  
[hal-02136446] Computing of 93Nb NMR Parameters of Solid-State Niobates. The Geometry Matters  (11/29/19)  
[hal-02156273] Non-adiabatic molecular dynamics investigation of the size dependence of the electronic relaxation in polyacenes  (10/31/19)  
[hal-02129887] Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review  (10/31/19)  

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Keywords

Free energy surface Rare gas matrices MAGNESIUM DEUTERIDE Molecular data Line profiles / brown dwarfs Mass spectrometry Partial least squares FAR-IR Brown dwarfs MINI-SYMPOSIUM SPECTROSCOPY OF INTERFACES Barium LYING ELECTRONIC STATES Molecular dynamics simulations Spectroscopie infrarouge STAR-FORMING REGIONS Excited states Quadrupolar interaction 2 Métamitrone Alanine dipeptide Ne tagging spectroscopy SCC-DFTB Molecule-photon collisions Biodegradation DFT Molecular aggregates Metadynamics RADICALS AND IONS Niobates IR EMISSION Dynamique moléculaire ISM lines and bands Metamitron Fenhexamid POLARIZATION EXTENDED RED EMISSION Infrared ISM Au147 SYSTEM Car-Parrinello molecular dynamics Argile Dynamique Moléculaire Car-Parrinello Champ de forces DUST Quantum/classical model Clay mineral Modeling INFRARED-EMISSION Molecular dynamics Piège à ions CONFIGURATION-INTERACTION Auxiliary density functional theory Finite-temperature effects Chemical shift Amorphous Soil Quantum chemistry Effets de température Photoionisation Photoelectron spectra Molecular clusters Electronic structure Molecular modeling Matrice de gaz rare Molecular dynamic simulation Argon Infrared spectroscopy MOLECULE Agrégats protonés Clusters PAH GALAXIES Profiles NMR Force fields Sol Protonated aggregates Agrégats moléculaires Fenhexamide Ion trap CONSTANTS PAHS Approche mixte quantique/classique Atrazine Density Functional Theory Spectrométrie de masse DFTB Organochlorine pesticides Gold Photon-dominated region PDR Nanoparticles SPITZER-SPACE-TELESCOPE Modélisation CAH Astrochemistry Chimie quantique 22 pole cryogenic ion trap EMISSION-SPECTRA Pesticide ISM molecules PHOTODISSOCIATION REGIONS