Light-driven phenomena in organic molecular aggregates underpin several mechanisms relevant to optoelectronic applications. Modeling these processes is essential for aiding the …
Y Shu, L Zhang, X Chen, S Sun, Y Huang… - Journal of Chemical …, 2022 - ACS Publications
Direct dynamics by mixed quantum-classical nonadiabatic methods is an important tool for understanding processes involving multiple electronic states. Very often, the computational …
B Smith, AV Akimov - Journal of Physics: Condensed Matter, 2019 - iopscience.iop.org
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 …
JM Garcia, LF Heald, RE Shaffer… - The Journal of Physical …, 2021 - ACS Publications
Neutral titanium oxide clusters of up to 1 nm in diameter (TiO2) n, with n< 10, are produced in a laser vaporization source and subsequently ionized by a sequence of femtosecond …
B Smith, AV Akimov - The Journal of Physical Chemistry Letters, 2020 - ACS Publications
We develop a new express methodology for modeling excited-state dynamics occurring in dense manifolds of electronic states in atomistic systems. The approach leverages a …
Y Shu, L Zhang, S Mai, S Sun, L González… - Journal of Chemical …, 2020 - ACS Publications
Simulation of electronically nonadiabatic dynamics is an important tool for understanding the mechanisms of photochemical and photophysical processes. Two contrasting methods in …
J Chen, J Subotnik - The Journal of Physical Chemistry Letters, 2023 - ACS Publications
In order to study electron-transfer mediated chemical processes on a metal surface, one requires not one but two potential energy surfaces (one ground state and one excited state) …
JM Garcia, SG Sayres - Journal of the American Chemical Society, 2021 - ACS Publications
Excited state lifetimes of neutral Cr2O n (n< 5) clusters were measured using femtosecond pump–probe spectroscopy. Density functional theory calculations reveal that the excited …
HY Zhu, QS Li - ChemPhysChem, 2023 - Wiley Online Library
Boron compound BOMes2 containing an internal B− O bond undergoes highly efficient photoisomerization, followed by sequential structural transformations, resulting in a rare …