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[hal-01630721] P, T-odd and magnetic hyperfine-interaction constants and excited-state lifetime for HfF+  (11/9/17)  
[hal-01620056] Strongly localized approaches for delocalized systems. I. Ground state of linear polyenes  (10/21/17)  
[hal-01619340] Pesticide interaction with environmentally important cations: A molecular dynamics and DFT study of metamitron and fenhexamid  (10/20/17)  
[hal-01618718] Diabatic investigation for the NaRb molecule  (10/19/17)  
[tel-01612872] Corrélation électronique et parallélisme à grande échelle  (11/10/17)  
[hal-01583906] Self-consistent Dyson equation and self-energy functionals: An analysis and illustration on the example of the Hubbard atom  (9/9/17)  
[hal-01583509] Three- and four-electron integrals involving Gaussian geminals: Fundamental integrals, upper bounds, and recurrence relations  (9/8/17)  
[hal-01583504] Theoretical investigation of the diatomic Van der Waals systems Ca+He and CaHe  (11/17/17)  
[hal-01583501] An adiabatic spectroscopic investigation of the CsRb system in ground and numerous excited states  (9/8/17)  
[hal-01580807] Exploration of excited, electron attachment and detachment states of (ultra)heavy halogen species with relativistic 4-component EOM-CC methods  (10/17/17)  


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Mots clés

3315Fm 3115vn Fonction d'onde Polarizabilities ELECTRONIC-STRUCTURE ALGORITHM DEPENDENT BASIS-SETS Contact electron density Dispersion forces Diatomics molecules Ab initio calculation Electron correlations ELECTROWEAK INTERACTIONS AB-INITIO AB-INITIO CALCULATION Coupled cluster Ground states AROMATIC-MOLECULES BIOMOLECULAR HOMOCHIRALITY COMPUTATION HARTREE-FOCK Coupled cluster calculations Atomic data Element 118 CHEMICAL-SHIFTS Perturbation theory ENANTIOMERIC MOLECULES Quantum Monte Carlo Corrélation électronique Pesticides Metabolites Clustering Molecular modeling Environmental fate Partial least squares Conditions aux limites périodiques Chemical Physics Hydrogen compounds Large systems Hydrogen chains 3470+e Wave functions Parallel speedup Argon HPC High-Performance Computing BENZENE MOLECULE Density functional theory Cookie Densité de courant Range separation Diatomic molecules Relativistic corrections Intermolecular mechanics Chimie Quantique Iodine Excited states Relativistic quantum chemistry Inert gases Coupled Cluster Atrazine-cations complexes DENSITY-FUNCTIONAL THEORY Electronic excitation and ionization of atoms 3115am 3115ae Hyperfine structure Circular dichroism Configuration interactions Basis sets Acrolein Petascale HIGH-SPIN Gauge-invariant Energy decomposition Fermion simulations HPC Calcul Haute Performance Dispersion coefficients Invariance de jauge Interaction de Configuration Configuration Interaction Excitation energies Time-dependent density-functional theory Dichroïsme circulaire 3115bw Spin-orbit interactions Krypton G-tensor Contact density Calcul ab initio Single-core optimization Quantum Chemistry Valence bond Chiral halogenomethanes CLUSTERS Biodegradation 3115ag Determinants 3115aj Fermion Monte Carlo 3115vj Fixed node diffusion Monte Carlo Aimantation Chimie quantique Chiral transition metal complexes Current density Chemical concepts