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 …

Real‐time time‐dependent electronic structure theory is one of the most promising methods
for investigating time‐dependent molecular responses and electronic dynamics. Since its …

Real‐time time‐dependent functional theory (RT‐TDDFT) directly propagates the electron
density in the time domain by integrating the time‐dependent Kohn–Sham equations. This is …

We assess the performance of real-time time-dependent density functional theory (RT-
TDDFT) for the calculation of absorption spectra of 12 organic dye molecules relevant to …

The reliability of the Tamm–Dancoff approximation (TDA) for predicting vibrationally
resolved absorption and emission spectra of several prototypical conjugated molecules has …

The aggregation-induced emission (AIE) effect and corresponding restriction of
intramolecular motions strategy are important mechanisms for regulating the performance of …

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

In this perspective, an overview of the recent progress in the combination of quantum
mechanical (QM) simulations of spectroscopies with classical models to include …

Organic molecules with excited-state intramolecular proton transfer (ESIPT) and thermally
activated delayed fluorescence (TADF) properties have great potential for realizing efficient …

Plasmonic metal nanoparticles (PMNPs) are capable of localized surface plasmon
resonance (LSPR) and have become an important component in many experimental …