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[hal-02044126] Conformational Study and Chiroptical Properties of Chiral Dimethyl-Ethylenedithio-Tetrathiafulvalene (DM-EDT-TTF)  (22/02/2019)  
[hal-01529346] Global optimization of neutral and charged 20- and 55-atom silver and gold clusters at the DFTB level  (11/02/2019)  
[hal-01973147] Size-dependent proton localization in hydrated uracil clusters: A joint experimental and theoretical study  (07/02/2019)  
[hal-01965494] Contribution of the density-functional-based tight binding scheme to the description of water clusters: methods, applications and extension to bulk systems  (11/03/2019)  
[hal-01874236] The Electronic Structure of Beryllium Chains  (14/12/2018)  
[hal-01895787] Atomic hydrogen interactions with gas-phase coronene cations: hydrogenation versus fragmentation  (07/02/2019)  
[hal-01880438] Direct Evidence of the Benzylium and Tropylium Cations as the two long-lived Isomers of C7H7+  (16/10/2018)  
[hal-01877234] Calculations with experimental validations of cross-sections and transport coefficients of Xe+ colliding with Xe  (29/09/2018)  
[hal-01873276] Dissociation of polycyclic aromatic hydrocarbons at high energy: MD/DFTB simulations versus collision experiments  (07/02/2019)  
[hal-01872847] Blue line wings of resonance lines of potassium and sodium perturbed by molecular hydrogen and rare gases  (22/03/2019)  
[hal-01872315] Surface-Charge Dependent Orientation of Water at the Interface of a Gold Electrode: A Cluster Study  (07/02/2019)  
[hal-01868473] Evaluation of Gas-to-Liquid 17 O Chemical Shift of Water: a Test Case for Molecular and Periodic Approaches  (19/12/2018)  
[hal-01862462] Metal Atom Clusters as Building Blocks for Multifunctional Proton-Conducting Materials Theoretical and Experimental Characterization  (23/12/2018)  


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Mots clés

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