This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …

This tutorial review primarily illustrates rate theories for charge transfer and separation in
organic molecules for solar cells. Starting from the Fermi's golden rule for weak electronic …

Assessing and improving the performance of organic light-emitting diode (OLED) materials
require quantitative prediction of rate coefficients for the intersystem crossing (ISC) and …

A study was conducted to synthesize, characterize, and examine optical properties of poly
(9, 9-dioctylfluorene)(PFO) nanowires, with pronounced β-phase morphology. The study …

Efficient quantum dynamical and electronic structure approaches are presented to calculate
resonance Raman spectroscopy (RRS) with inclusion of Herzberg–Teller (HT) contribution …

Recent advances in fluorene-based conjugated oligomers are surveyed, including
molecular design, material synthesis and characterization, and potential application to …

The quantum dynamic (QD) study of organic lasing (OL) is a challenging issue in organic
optoelectronics. Previously, the phenomenological method has achieved success in …

In this review, we summarize the computationally efficient time‐dependent approaches to
calculating the vibronic spectra including one‐photon/two‐photon absorption (OPA/TPA) …

Theoretical investigations have been performed to explore the optical properties of {[3, 5-
(CF3) 2Pz] Cu} 3 in monomeric and dimeric forms using TD− DFT approaches. The emission …

A time-dependent approach is presented to simulate the two-photon absorption (TPA) and
resonance hyper-Raman scattering (RHRS) spectra including Duschinsky rotation (mode …