Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …

The exciton, an excited electron–hole pair bound by Coulomb attraction, plays a key role in
photophysics of organic molecules and drives practically important phenomena such as …

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

Resonance energy transfer (RET), the transport of electronic energy from one atom or
molecule to another, has significant importance to a number of diverse areas of science …

Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …

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 …

Metal–organic frameworks (MOFs) constructed with mixed ligands have shown great
promise in the generation of materials with improved sorption, optical, and electronic …

Coherence, signifying concurrent electron-vibrational dynamics in complex natural and man-
made systems, is currently a subject of intense study. Understanding this phenomenon is …

In this work, we report a simple, efficient, and scalable machine-learning (ML) approach for
map** non-self-consistent Kohn–Sham Hamiltonians constructed with one kind of density …

We have recently introduced an efficient semi-empirical non-adiabatic molecular dynamics
method for the simulation of charge transfer/transport in molecules and molecular materials …