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

 (19/10/2020)  

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

 (15/10/2020)  

[hal-02129887] Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review

 (14/10/2020)  

[tel-02863600] Propriétés structurales et spectroscopiques des agrégats d'hydrocarbures aromatiques polycycliques

 (09/07/2020)  

[cea-02571500] A new set of atmosphere and evolution models for cool T–Y brown dwarfs and giant exoplanets

 (09/10/2020)  

[hal-02516776] Electron Diffraction of Pyrene Nanoclusters Embedded in Superfluid Helium Droplets

 (25/03/2020)  

[hal-02512933] Density-functional tight-binding: basic concepts and applications to molecules and clusters

 (21/03/2020)  

[hal-02512355] Relaxation of electronic excitations in Kr-2(+) ions in cold krypton plasma.

 (01/05/2020)  

[tel-02508086] Network computing for ab initio modeling the chemical storage of alternative energy

 (19/03/2020)  

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

 (29/02/2020)  

[hal-00992187] A Sparse Self-Consistent Field Algorithm and Its Parallel Implementation: Application to Density-Functional-Based Tight Binding

 (29/02/2020)  

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

 (21/10/2020)  

[hal-02419276] Quantum modeling of the optical spectra of carbon clusters structural families and relation to the interstellar extinction UV-bump

 (14/10/2020)  

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

 (15/10/2020)  

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

 (29/02/2020)  

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Keywords

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