Theoretical insights and design of intriguing nonlinear optical species involving the excess electron
G Yu, X Huang, S Li, W Chen - International Journal of …, 2015 - Wiley Online Library
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 …
in optoelectronic devices, and so forth. Recently, it is revealed that the species involving the …
Electron correlation effects on the first hyperpolarizability of push–pull π-conjugated systems
M de Wergifosse, B Champagne - The Journal of chemical physics, 2011 - pubs.aip.org
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 …
been calculated at several levels of approximation to assess the effects of electron …
(Hyper) polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers
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 …
molecular systems. This method employs the (hyper) polarizability densities based on the …
Structures and Considerable Static First Hyperpolarizabilities: New Organic Alkalides (M+@n6adz)M'- (M, M' = Li, Na, K; n = 2, 3) with Cation Inside and Anion …
FF Wang, ZR Li, D Wu, BQ Wang, Y Li… - The Journal of …, 2008 - ACS Publications
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 …
with the alkali-metal cation M+ lying near the center of the adz cage and the alkali-metal …
Second hyperpolarizabilities of polycyclic aromatic hydrocarbons involving phenalenyl radical units
The static second hyperpolarizabilities (γ) of polycyclic hydrocarbons involving phenalenyl
radical units, IDPL and PDPL, are calculated by the hybrid density functional theory (DFT) …
radical units, IDPL and PDPL, are calculated by the hybrid density functional theory (DFT) …
A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities
The calculation of nonlinear optical properties (NLOPs) using density functional theory (DFT)
remains a challenge in computational chemistry. Although the existing range-separated …
remains a challenge in computational chemistry. Although the existing range-separated …
Local descriptors of dynamic and nondynamic correlation
E Ramos-Cordoba, E Matito - Journal of Chemical Theory and …, 2017 - ACS Publications
Quantitatively accurate electronic structure calculations rely on the proper description of
electron correlation. A judicious choice of the approximate quantum chemistry method …
electron correlation. A judicious choice of the approximate quantum chemistry method …
NLO azo compounds with sulfonamide groups: a theoretical investigation
D Hadji, K Bousmaha, M Boumediene - Journal of the Indian Chemical …, 2023 - Elsevier
The linear and nonlinear optical properties such as the dipole moment, polarizability, electric
field–induced second harmonic generation, and hyper–Rayleigh scattering first …
field–induced second harmonic generation, and hyper–Rayleigh scattering first …
Second hyperpolarizabilities (γ) of bisimidazole and bistriazole benzenes: diradical character, charged state, and spin state dependences
The second hyperpolarizabilities of bisimidazole-and bistriazole-benzene compounds have
been calculated at different levels of approximation to unravel the effects of diradical …
been calculated at different levels of approximation to unravel the effects of diradical …
New acceptor–bridge–donor strategy for enhancing NLO response with long-range excess electron transfer from the NH2... M/M3O donor (M= Li, Na, K) to inside the …
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 …
complicated donors with excess electron, and the unusual σ chain (CH2) 4 bridge, we …