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