DFT schemes based on conventional and less conventional exchange-correlation (XC)
functionals have been employed to determine the polarizability and second …

In this paper we present time-dependent density functional calculations on frequency-
dependent first (β) and second (γ) hyperpolarizabilities for the set of small molecules, N 2 …

We report an extensive investigation of the electric dipole moment (), static polarizability (),
and hyperpolarizability and of the water dimer. Calculations were performed at both rigid …

We report an extensive ab initio study of the electric dipole polarizability and
hyperpolarizability of carbon monoxide. The bond length dependence of the molecular …

We report an extensive investigation of the interaction hyperpolarizability of a number of
model systems: the hydrogen molecule dimer, the interaction of hydrogen fluoride with a …

Focusing on the interesting new concept of all-metal electride, centrosymmetric molecules e–
+ M2+ (Ni@ Pb12) 2–M2++ e–(M= Be, Mg, and Ca) with two anionic excess electrons …

Molecular polarisabilities calculated with density functional theory using both the local
density approximation and a gradient corrected functional are contrasted with results …

Nonlinear optical materials are widely used in optical and optoelectronic devices. The
geometric, electronic, and NLO properties of copper-doped 2D silicon carbide nanoclusters …

An electride molecule e–··· K (1)+··· calix [4] pyrrole··· K (2)+··· e–as an external electric field
(F) manipulated nonlinear optical (NLO) switch is designed theoretically for the first time. As …

We present high resolution (∼ 0.01 cm− 1) infrared absorption spectra of the ν 4 band of
methane doped parahydrogen (CH 4/pH 2) solids produced by two different techniques: gas …