The dimensionality of materials fundamentally influences their electronic and optical properties, presenting a complex interplay with nonlinear optical (NLO) characteristics that remains largely unexplored.
Combining high-level wavefunction methods with density functional theory highlights the larger response of the trans isomer of stilbene with respect to cis stilbene and it allows assessing the (lack of) consistency between previous experimental data.
1D potential along the ring puckering coordinate of cyclobutyl radical represents a double minimum well with a shallow barrier. The equilibrium structure is predicted to be a puckered geometry while the transition state reflects a planar geometry.
This study presents a comprehensive quantum computational investigation into the electronic structure, topological characteristics, and linear and nonlinear optical properties of two distinct series of copper hydride nanoclusters.
The merger of appropriate functional groups provides a novel strategy for designing high-performance second and third order nonlinear optical materials.