Molecular descriptors have been applied extensively in, for example, bioinformatics, network
biology structure-oriented drug design, medicinal chemistry, chemometrics, chemical graph …

The static and frequency dependent average polarizability (〈 α〉), first-and second-
hyperpolarizabilities (〈 β〉 and〈 γ〉) and highest occupied molecular orbital (HOMO) and …

We report accurate values of the electric moments, static polarizabilities,
hyperpolarizabilities and their respective derivatives for N 2. Our values have been extracted …

The basis set and electron correlation effects on the static polarizability (α) and second
hyperpolarizability (γ) are investigated ab initio for two model open-shell π-conjugated …

The static second hyperpolarizabilities (γ) of polycyclic hydrocarbons involving phenalenyl
radical units, IDPL and PDPL, are calculated by the hybrid density functional theory (DFT) …

The structural and optical investigation of thin films containing aluminum and gallium
phthalocyanine chlorides is presented. The films were fabricated by Physical Vapor …

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 …

A challenge in Photonics and Optoelectronics is to take advantage of specific environmental
forces to enhance the nonlinear optical response of π-organic materials. Under this …

The major linear and nonlinear electric properties of urea and thiourea have been
calculated at different levels of approximation with respect to the treatment of the electron …