When molecules are coupled to an optical cavity, new light–matter hybrid states, so-called
polaritons, are formed due to quantum light–matter interactions. With the experimental …

Photoinduced nonequilibrium processes in nanoscale materials play key roles in
photovoltaic and photocatalytic applications. This review summarizes recent theoretical …

Newton-X is an open-source computational platform to perform nonadiabatic molecular
dynamics based on surface hop** and spectrum simulations using the nuclear ensemble …

Conventional machine-learning (ML) models in computational chemistry learn to directly
predict molecular properties using quantum chemistry only for reference data. While these …

Transition metal dichalcogenide superlattices provide an exciting new platform for exploring
and understanding a variety of phases of matter. The moiré continuum Hamiltonian, of two …

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 …

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 …

Chirality is a fundamental molecular property that plays a crucial role in biophysics and drug
design. Optical circular dichroism (OCD) is a well-established chiral spectroscopic probe in …

Computer simulation has long been an essential partner of ultrafast experiments, allowing
the assignment of microscopic mechanistic detail to low-dimensional spectroscopic data …