Electronic and vibrational nonlinear optical properties of five representative electrides
The electrides have a very special electronic structure with diffuse excess electrons not
localized on any specific atom. Such systems are known to have huge electronic nonlinear …
localized on any specific atom. Such systems are known to have huge electronic nonlinear …
Assessment of long-range corrected functionals for the prediction of non-linear optical properties of organic materials
We calculate the hyperpolarizability of the prototypical chromophore p-nitroaniline in gas
phase using different long-range corrected Density Functional Theory (LC-DFT) methods …
phase using different long-range corrected Density Functional Theory (LC-DFT) methods …
Can gap tuning schemes of long-range corrected hybrid functionals improve the description of hyperpolarizabilities?
Long-range corrected hybrid density functionals (LC-DFT), with range separation
parameters optimally tuned to obey Koopmans' theorem, are used to calculate the first-order …
parameters optimally tuned to obey Koopmans' theorem, are used to calculate the first-order …
Can short-and middle-range hybrids describe the hyperpolarizabilities of long-range charge-transfer compounds?
The hyperpolarizabilities of five prototypical and four recently synthesized long-range
charge-transfer (CT) organic compounds are calculated using short-and middle-range (SR …
charge-transfer (CT) organic compounds are calculated using short-and middle-range (SR …
A computational study of the nonlinear optical properties of carbazole derivatives: theory refines experiment
The nonlinear optical (NLO) properties of N-ethyl dicyanocarbazole (1), N-ethyl
cyanoethylacetatecarbazole (2), and N-ethyl dimethylacetatecarbazole (3) are studied with …
cyanoethylacetatecarbazole (2), and N-ethyl dimethylacetatecarbazole (3) are studied with …
[HTML][HTML] The effect of bulky substituents on two π-conjugated mesogenic fluorophores. Their organic polymers and zinc-bridged luminescent networks
From a dicyano-phenylenevinylene (PV) and an azobenzene (AB) skeleton, two new
symmetrical salen dyes were obtained. Terminal bulky substituents able to reduce …
symmetrical salen dyes were obtained. Terminal bulky substituents able to reduce …
NLO Response of Photoswitchable Azobenzene‐Based Materials
The nonlinear optical (NLO) response of three π‐conjugated azobenzene (AB) derivatives
was investigated under picosecond laser excitation by means of the Z‐scan technique to …
was investigated under picosecond laser excitation by means of the Z‐scan technique to …
[HTML][HTML] Experimental and theoretical insights into a novel lightfast thiophene azo dye
Thiophene ring-enhancing electron delocalization imparts unique properties to azoic
chromophore tools. The novel TA-OH dye contains a push–pull π-electron system, including …
chromophore tools. The novel TA-OH dye contains a push–pull π-electron system, including …
Range separated hybrids of pair coupled cluster doubles and density functionals
Pair coupled cluster doubles (pCCD) is a size-consistent, size-extensive, low-cost
simplification of CCD that has been shown to be able to describe static correlation without …
simplification of CCD that has been shown to be able to describe static correlation without …
Molecular structure, spectroscopic (FT-IR, FT Raman, UV, NMR and THz) investigation and hyperpolarizability studies of 3-(2-Chloro-6-fluorophenyl)-1-(2-thienyl) prop …
In the present work, a combined experimental and theoretical study on ground state
molecular structure, spectroscopic and nonlinear optical properties of the chalcone …
molecular structure, spectroscopic and nonlinear optical properties of the chalcone …