Light–matter interaction not only plays an instrumental role in characterizing materials'
properties via various spectroscopic techniques but also provides a general strategy to …

This paper summarizes developments in the NWChem computational chemistry suite since
the last major release (NWChem 7.0. 0). Specifically, we focus on functionality, along with …

We present NEXMD version 2.0, the second release of the NEXMD (Nonadiabatic EXcited-
state Molecular Dynamics) software package. Across a variety of new features, NEXMD v2. 0 …

Near infrared (NIR, 700–1000 nm) and short-wave infrared (SWIR, 1000–2000 nm) dye
molecules exhibit significant nonradiative decay rates from the first singlet excited state to …

The lifetimes of non-equilibrium charge carriers in semiconductors calculated using non-
adiabatic molecular dynamics often differ from experimental results by orders of magnitude …

Direct atomistic simulation of nonadiabatic molecular dynamics is a challenging goal that
allows important insights into fundamental physical phenomena. A variety of frameworks …

The recently developed ab initio multiple cloning (AIMC) approach based on the
multiconfigurational Ehrenfest (MCE) method provides a powerful and accurate way of …

Electron transfer reactions can be strongly influenced by solvent dynamics. We study the
photoionization of halides in water as a model system for such reactions. There are no …

Progress in the synthesis of new carbon nanorings and nanobelts broadens the library of
materials with unique structural and optical properties that can be attractive for further …

Curved aromatic molecules are attractive electronic materials, where an additional internal
strain uniquely modifies their structure, aromaticity, dynamics, and optical properties …