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

While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …

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 …

The energy gap between the lowest singlet and triplet excited states (Δ E ST) is a key
property of thermally activated delayed fluorescence (TADF) emitters, where these states are …

The design of efficient organic electronic devices, including OLEDs, OPVs, luminescent
solar concentrators, etc., relies on the optimization of relevant materials, often constituted by …

We concisely review the main methodological approaches to model nonadiabatic dynamics
in isotropic solutions and their applications. Three general classes of models are identified …

This review focuses on recent developments in the field of nonadiabatic molecular dynamics
(NA-MD), with particular attention given to condensed-matter systems. NA-MD simulations …

We calculated the nonlinear optical properties of 24 azo-enaminone derivatives,
incorporating solvent effects on their geometric and electronic structure, to assess the impact …

Solvation can be modeled implicitly by embedding the solute in a dielectric cavity. This
approach models the induced surface charge density at the solute–solvent boundary, giving …

Dinoflagellate luciferin bioluminescence is unique since it does not rely on decarboxylation
but is poorly understood compared to that of firefly, bacteria, and coelenterata luciferins …