index - Archive ouverte HAL Access content directly

 Welcome to the team Methods and tools of quantum Chemistry HAL collection

Deposited files


Deposited records


Open access rate

61 %


Mécanique quantique relativiste Petascale CHEMICAL-SHIFTS Ion Molecular properties Azide Anion Abiotic degradation Diatomic molecules Charge transfer state Ground states Relativistic quantum mechanics Atomic and molecular structure and dynamics Benzene ALGORITHM AB-INITIO CALCULATION Charge conjugation symmetry Dispersion coefficients Quantum Monte Carlo Parallel speedup A priori Localization CIPSI Aimantation 3315Fm Excited states Calcul ab initio Configuration interaction Configuration Interaction CP Violation Dipole Line formation New physics Configuration interactions Large systems Auto-énergie Range separation Parity violation Carbon Nanotubes Argon Atomic data Chimie quantique Time-dependent density-functional theory Atom 3115vn Basis sets Coupled cluster Atoms Polarizabilities Valence bond Spin-orbit interactions Numerical calculations Argile BIOMOLECULAR HOMOCHIRALITY Atrazine Perturbation theory 3470+e Quantum Chemistry Beyond Standard Model Single-core optimization Coupled cluster calculations Atomic processes Hyperfine structure Time reversal violation 3115bw 3115vj Benchmarks BSM physics 3115ae A posteriori Localization Electron electric dipole moment Anderson mechanism Density functional theory BENZENE MOLECULE Béryllium Boys Relativistic quantum chemistry Analytic gradient Pesticides Metabolites Clustering Molecular modeling Environmental fate Partial least squares Electron correlation 3115aj 3115am AB-INITIO CP violation Car-Parrinello molecular dynamics COMPUTATION Wave functions Electron electric moment Relativistic corrections Brown dwarfs Corrélation électronique Biodegradation Pesticide AROMATIC-MOLECULES CLUSTERS Diffusion Monte Carlo 3115ag Ab initio calculation Atrazine-cations complexes Acrolein Xenon Dirac equation

Last deposits

Chargement de la page