QSAR 3115aj 3115vn Spin-orbit interactions Argile AB-INITIO Corrélation électronique Biodegradation Perturbation theory AB-INITIO CALCULATION BIOMOLECULAR HOMOCHIRALITY Atomic and molecular structure and dynamics Configuration Interaction Abiotic degradation Mécanique quantique relativiste Configuration interactions Configuration interaction Carbon Nanotubes A priori Localization Benchmarks Relativistic quantum mechanics Ion Electron correlation Range separation Single-core optimization Atomic charges Chimie quantique 3115am Analytic gradient BSM physics Diatomic molecules Basis sets 3315Fm Dipole Large systems Pesticide Relativistic corrections X-ray spectroscopy Excited states Electron electric dipole moment Basis set requirements Atrazine Atom Density functional theory Valence bond CP violation Anderson mechanism Ab initio calculation Quantum chemistry Quantum Chemistry Molecular properties Time reversal violation Auto-énergie Relativistic quantum chemistry Fonction de Green 3115ag 3115bw 3115ae Coupled cluster calculations 3470+e Atoms ALGORITHM Coupled cluster Quantum Monte Carlo Atomic data États excités Azide Anion Wave functions Green's function Chemical concepts Petascale Dirac equation Molecular descriptors CIPSI BENZENE MOLECULE Ground states Atomic processes Electron electric moment Diffusion Monte Carlo AROMATIC-MOLECULES 3115vj A posteriori Localization Rydberg states Parallel speedup Polarizabilities Line formation New physics Time-dependent density-functional theory Numerical calculations Atomic charges chemical concepts maximum probability domain population Argon Dispersion coefficients Parity violation Pesticides Metabolites Clustering Molecular modeling Environmental fate Partial least squares Atomic and molecular collisions Atrazine-cations complexes Aimantation Xenon Hyperfine structure Acrolein