Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …

This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …

Red fluorescent molecules suffer from large, non-radiative internal conversion rates (k IC)
governed by the energy gap law. To design efficient red thermally activated delayed …

The photophysics and photochemistry of DNA is of great importance due to the potential
damage of the genetic code by UV light. Quantum mechanical studies have played a key …

The inherent flexibility afforded by molecular design has accelerated the development of a
wide variety of organic semiconductors over the past two decades. In particular, great …

We review the many-body Green's function Bethe–Salpeter equation (BSE) formalism that is
rapidly gaining importance for the study of the optical properties of molecular organic …

A material containing a phenothiazine (PTZ) electron donor unit and 2, 4, 6-triphenyl-1, 3, 5-
triazine (TRZ) electron acceptor unit, PTZ-TRZ, which exhibits thermally activated delayed …

In this perspective, we present an overview of the determination of excited-state properties of
“real-life” dyes, and notably of their optical absorption and emission spectra, performed …

The authors extend their recent method for the computation of vibrationally resolved optical
spectra of large molecules, including both the Duschinsky rotation and the effect of finite …