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

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

The Born–Oppenheimer approximation underlies much of chemical simulation and provides
the framework defining the potential energy surfaces that are used for much of our pictorial …

We review the Surface Hopping including ARbitrary Couplings (SHARC) approach for
excited‐state nonadiabatic dynamics simulations. As a generalization of the popular surface …

The Wigner function was formulated in 1932 by Eugene Paul Wigner, at a time when
quantum mechanics was in its infancy. In doing so, he brought phase space representations …

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

Light-induced chemical processes are ubiquitous in nature and have widespread
technological applications. For example, photoisomerization can allow a drug with a photo …

We present a versatile new code released for open community use, the nonadiabatic excited
state molecular dynamics (NEXMD) package. This software aims to simulate nonadiabatic …

Conspectus Photochemical reactions are of great importance in chemistry, biology, and
materials science because they take advantage of a renewable energy source, mild reaction …

The Born‐Oppenheimer approximation constitutes a cornerstone of our understanding of
molecules and their reactivity, partly because it introduces a somewhat simplified …