Nonlinear optical (NLO) materials have been widely investigated in view of the applications
in optoelectronic devices, and so forth. Recently, it is revealed that the species involving the …

The first hyperpolarizability (β) of representative push–pull π-conjugated compounds has
been calculated at several levels of approximation to assess the effects of electron …

We have developed a method for analyzing the (hyper) polarizabilities of open-shell
molecular systems. This method employs the (hyper) polarizability densities based on the …

Eighteen structures of new organic alkalides (M+@ n 6adz) M '-(M, M '= Li, Na, K; n= 2, 3)
with the alkali-metal cation M+ lying near the center of the adz cage and the alkali-metal …

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 calculation of nonlinear optical properties (NLOPs) using density functional theory (DFT)
remains a challenge in computational chemistry. Although the existing range-separated …

Quantitatively accurate electronic structure calculations rely on the proper description of
electron correlation. A judicious choice of the approximate quantum chemistry method …

The linear and nonlinear optical properties such as the dipole moment, polarizability, electric
field–induced second harmonic generation, and hyper–Rayleigh scattering first …

The second hyperpolarizabilities of bisimidazole-and bistriazole-benzene compounds have
been calculated at different levels of approximation to unravel the effects of diradical …

Using the strong electron hole cage C20F19 acceptor, the NH2... M/M3O (M= Li, Na, and K)
complicated donors with excess electron, and the unusual σ chain (CH2) 4 bridge, we …