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