Erratum to: First hyperpolarizability of cyclooctatetraene modulated by alkali and alkaline earth metals
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DOI: 10.1007/s00894-017-3466-x
Abstract: The original version of this article unfortunately contained a mistake. Schemes I and II were missing. These important components are given below. read more here.
Keywords: alkali alkaline; first hyperpolarizability; cyclooctatetraene modulated; erratum first ... See more keywords
Metal ions doped into merocyanine form of coumarin derivatives: nonlinear optical molecular switches
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DOI: 10.1007/s00894-019-4068-6
Abstract: In the present study, DFT calculations are carried out on domestically designed 7-methyl-2-phenyl-5’H-spiro[chromene-4,2′-chromeno[3,4-e][1,3]oxazin]-5′-one spiropyran and merocyanine derivatives to recognize alkali and alkaline earth metal ions. Detection of these metal ions can be attained by exploiting… read more here.
Keywords: first hyperpolarizability; metal ions; metal; coumarin derivatives ... See more keywords
Dynamic first hyperpolarizability of trans- and cis-isomers of azobenzene chromophore DO3 calculated at DFT and MP2 levels
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DOI: 10.1016/j.comptc.2018.06.017
Abstract: Abstract Both static and dynamic molecular quadratic nonlinear-optical characteristics of trans- and cis-isomers of azochromophore Disperse Orange, DO3, are studied by correlated MP2 technique and TD-DFT with two density functionals: meta-GGA M06-2X and range-separated ωB97X… read more here.
Keywords: mp2; cis isomers; first hyperpolarizability; trans cis ... See more keywords
First hyperpolarizability of isomers of pyridinium N-phenoxide betaine dye in solution using the ASEC-FEG method
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DOI: 10.1016/j.cplett.2018.03.070
Abstract: Abstract The linear and nonlinear properties of isomeric forms of pyridinium-N-phenoxide betaine dye were investigated in protic and aprotic solvents using atomistic simulations. We employed the sequential Quantum Mechanics/Molecular Mechanics (S-QM/MM) and the free energy… read more here.
Keywords: first hyperpolarizability; betaine dye; phenoxide betaine; hyperpolarizability ... See more keywords
Fluorescence-Free Spectral Dispersion of the Molecular First Hyperpolarizability of Bacteriorhodopsin
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DOI: 10.1021/acs.jpcc.7b00625
Abstract: The molecular first hyperpolarizability (β) of bacteriorhodopsin was measured over a broad spectral range (800–1300 nm) by means of a spectral hyper-Rayleigh scattering setup. We observed that two-photon fluorescence introduced a systematic error toward overestimating… read more here.
Keywords: fluorescence; hyperpolarizability bacteriorhodopsin; molecular first; first hyperpolarizability ... See more keywords