The twisted intramolecular charge transfer (TICT) mechanism has guided the development
of numerous bright and sensitive fluorophores. This review briefly overviews the history of …

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

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

Intersystem crossing (ISC), formally forbidden within nonrelativistic quantum theory, is the
mechanism by which a molecule changes its spin state. It plays an important role in the …

This review article focuses on the understanding of intersystem crossing (ISC) in molecules.
It addresses readers who are interested in the phenomenon of intercombination transitions …

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

Dual-state emissive (DSE) fluorophores are organic dyes displaying fluorescence emission
both in dilute and concentrated solution and in the solid-state, as amorphous, single crystal …

In this tutorial review, we show how Time-Dependent Density Functional Theory (TD-DFT)
has become a popular tool for computing the signatures of electronically excited states, and …

Time‐Dependent Density Functional Theory (TD‐DFT) has become the most widely‐used
theoretical approach to simulate the optical properties of both organic and inorganic …

The polarizable continuum model (PCM) is a computational method originally formulated 30
years ago but still today it represents one of the most successful examples among …