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[hal-02516776] Electron Diffraction of Pyrene Nanoclusters Embedded in Superfluid Helium Droplets  (3/25/20)   Moins
[hal-02512933] Density-functional tight-binding: basic concepts and applications to molecules and clusters  (3/21/20)   Plus
[hal-02512355] Relaxation of electronic excitations in Kr-2(+) ions in cold krypton plasma.  (3/23/20)   Plus
[tel-02508086] Network computing for ab initio modeling the chemical storage of alternative energy  (3/19/20)   Plus
[hal-02491991] Theoretical investigation of the electronic relaxation in highly excited chrysene and tetracene: The effect of armchair vs zigzag edge  (2/29/20)   Plus
[hal-00992187] A Sparse Self-Consistent Field Algorithm and Its Parallel Implementation: Application to Density-Functional-Based Tight Binding  (2/29/20)   Plus
[hal-02458920] A basis-set error correction based on density-functional theory for strongly correlated molecular systems  (3/2/20)   Plus
[hal-02447448] Perturbation of the Surface of Amorphous Solid Water by the Adsorption of Polycyclic Aromatic Hydrocarbons  (2/28/20)   Plus
[hal-02419276] Quantum modeling of the optical spectra of carbon clusters structural families and relation to the interstellar extinction UV-bump  (3/27/20)   Plus
[hal-02396783] Photo-processing of astro-PAHs  (3/17/20)   Plus

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Keywords

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