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2S4 and CuxS are studied by DFT calculations. Theoretical calculations indicate that the excellent SERS behavior depends on charge transfer resonance. Our work provides a general approach for the construction of excellent metal compound semiconductor SERS active substrates.Multiple theoretical investigations on three new series of donor-bridge-acceptor substituted compounds are employed to aid in the design of NLO-phores with high first-hyperpolarizability β. The effect of varying the acceptor (rhodanine, thiohydantoin and thiobarbitur
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