Visualitzant Articles publicats (D-Q) per matèria "Approximation theory"

The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in molecules

Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates

Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties

Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?

Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory

Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization

Variational calculation of vibrational linear and nonlinear optical properties

Variational calculation of static and dynamic vibrational nonlinear optical properties