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

Growing concerns about environmental pollution have highlighted the need for efficient and
sustainable methods to remove dye contamination from various ecosystems. In this context …

Theoretical and computational modeling is a powerful tool to investigate and characterize
the structural, electronic, and optical properties of the main components of dye-sensitized …

Conspectus Over the past two decades, dye-sensitized solar cells (DSSCs) have become a
viable and relatively cheap alternative to conventional crystalline silicon-based systems. At …

Through systematic nonadiabatic molecular dynamics (NA-MD) calculations in a prototypical
graphitic carbon nitride (C3N4) monolayer, we demonstrate a strong dependence of …

Multiple applied studies of slow nonadiabatic processes in nanoscale and condensed
matter systems have adopted the “repetition” approximation in which long trajectories for …

A comprehensive investigation is presented on the photophysical and third-order nonlinear
optical (NLO) properties of two thioalkyl-substituted tetrathiafulvalene molecules (referred …

Abstract Information on the structures and stabilities of electronically excited organic small
molecules is critically important for their many applications. In this work, we report the results …

A series of new D–A− π–A indoline-based metal-free dyes, which are derived from the
reported dye WS-9, have been designed and characterized theoretically for application in …

We report, from a theoretical point of view, the first comparative study between the highly
water-stable hydroxamate and the widely used carboxylate, in addition to the robust …