Nanoscale structures, including molecules, supramolecules, polymers, functionalized
surfaces, and crystalline/amorphous solids, can commute between two or more forms …

Hyper-Rayleigh scattering (HRS) experiments and quantum chemical calculations are
combined to investigate the second-order nonlinear optical responses of a series of …

The electrides have a very special electronic structure with diffuse excess electrons not
localized on any specific atom. Such systems are known to have huge electronic nonlinear …

A new non-empirical exchange energy functional of the generalized gradient approximation
(GGA) type, which gives an exchange potential with the correct asymptotic behavior, is …

We present a computational study of polarizabilities and hyperpolarizabilities of organic
molecules in aqueous solutions, focusing on solute–water interactions and the way they …

We present the extension to second harmonic generation (SHG) of the atomistic fully
polarizable QM/FQ method that treats the solvent atomistically and embeds each atom in the …

Experimental and theoretical studies have suggested the use of strain effects to design
efficient catalysts for direct alcohol fuel cells. However, our atomistic understanding of the …

The vibrational contributions to the average polarizability (⁠ α⁠), to the second harmonic
scattering (SHS) first hyperpolarizability (β SHS), and depolarization ratio (DR SHS), as well …

Hyper‐Rayleigh scattering experiments and quantum chemical calculations are combined to
investigate the second‐order nonlinear optical responses of a series of three‐arm …

In this present paper, we investigate the relationship between the dynamic first-order
hyperpolarizability (DFH, or βHRS) of a triarylamine core bearing two 3, 3′-bis …