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Welcome to the team Methods and tools of quantum Chemistry HAL collection
Deposited files
188
Deposited records
265
Open access rate
61 %
Sujets
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
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