The relationship between nonlinear susceptibilities and hyperpolarizabilities defined using
different conventions is reexamined. In previous work [Willetts et al, J. Chem. Phys. 97, 7590 (…

Using a wide variety of quantum-chemical methods we have analyzed in detail the linear
and non-linear optical properties of [60]fullerene−chromophore dyads of different electron-…

The macroscopic first- to third-order susceptibilities of naphthalene, anthracene and meta-nitroaniline
(mNA) are calculated using a rigorous local field approach. Molecular (hyper)…

The electronic and vibrational contributions to the dipole moment, polarizabilities, and first
hyperpolarizabilities of HArF are reported. These have been computed by using a series of …

Macroscopic first-, second-, and third-order susceptibilities of the urea crystal are calculated
using static and frequency-dependent ab initio molecular (hyper)polarizabilities at the self-…

We designed a series of photochromic derivatives by employing density functional method (CAM-B3LYP/6-31G*).
These compounds are based on DAE (diarylethenes), both sides of …

A set of exchange‐correlation functionals, including BLYP, PBE0, B3LYP, BHandHLYP,
CAM‐B3LYP, LC‐BLYP, and HSE, has been used to determine static and dynamic nonresonant …

The electric field poling process of nonlinear optical chromophores embedded in an amorphous
polymer matrix was studied using molecular dynamics (MD) simulations. Three systems …

This is the second part of a study to elucidate the local field effects on the nonlinear optical
properties of p-nitroaniline (pNA) in three solvents of different multipolar character, that is, …

The interactions of the antihypertensive AT 1 antagonists candesartan and losartan with
membrane bilayers were studied through the application of DSC, Raman, and solid state 31 P …