Derniers dépôts, tout type de documents (flux)

[hal-01618718] Diabatic investigation for the NaRb molecule  (18/10/17)  
[tel-01612872] Corrélation électronique et parallélisme à grande échelle  (17/10/17)  
[hal-01583906] Self-consistent Dyson equation and self-energy functionals: An analysis and illustration on the example of the Hubbard atom  (09/09/17)  
[hal-01583509] Three- and four-electron integrals involving Gaussian geminals: Fundamental integrals, upper bounds, and recurrence relations  (08/09/17)  
[hal-01583504] Theoretical investigation of the diatomic Van der Waals systems Ca+He and CaHe  (08/09/17)  
[hal-01583501] An adiabatic spectroscopic investigation of the CsRb system in ground and numerous excited states  (08/09/17)  
[hal-01580807] Exploration of excited, electron attachment and detachment states of (ultra)heavy halogen species with relativistic 4-component EOM-CC methods  (17/10/17)  
[hal-01555885] Evaluation of the Magnetic Interactions in Salts Containing [Ni(dmit)2]− Radical Anions  (05/07/17)  
[hal-01539065] A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves  (04/07/17)  
[hal-01534750] Spectroscopic ab initio investigation of the electronic properties of (SrK)+  (09/06/17)  
[hal-01527499] Increasing Radical Character of Large [n]cyclacenes Unveiled by Wave Function Theory  (25/05/17)  
[hal-01527487] Iterative stochastic subspace self-consistent field method  (25/05/17)  
[hal-01522756] Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster  (16/05/17)  
[hal-01516015] Theoretical study of the SrLi+ molecular ion: structural, electronic and dipolar properties  (29/04/17)  
[hal-01510567] Exchange functionals based on finite uniform electron gases  (20/04/17)  


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Mots clés

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