High-throughput virtual screening of organic second-order nonlinear optical chromophores within the donor–π-bridge–acceptor framework
Chunyun Tu, Weijiang Huang, Sheng Liang, Kui Wang, Tian Qin, Wei Yan
Abstract
a.u.), hence should have considerable potential as second-order NLO chromophores. With the above observations, we expect to provide some insight for the research community into the HTVS of organic second-order NLO chromophores.
Topics & Concepts
ChromophoreHyperpolarizabilityAcceptorMoleculeNonlinear opticalVirtual screeningChemistryNonlinear systemMaterials scienceComputational chemistryPhysicsPhotochemistryPolarizabilityOrganic chemistryQuantum mechanicsMolecular dynamicsNonlinear Optical Materials ResearchMolecular spectroscopy and chiralityCrystallography and molecular interactions