We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …

In this tutorial review, we present some effective methodologies available for the simulation
of vibrational and vibrationally resolved electronic spectra of medium‐to‐large molecules …

Following our previous work focusing on compounds containing up to 3 non-hydrogen
atoms [J. Chem. Theory Comput. 2018, 14, 4360–4379], we present here highly accurate …

Progress in the development of photocatalytic reactions requires a detailed understanding of
the mechanisms underpinning the observed reactivity, yet mechanistic details of many …

In this Letter we report the error analysis of 59 exchange-correlation functionals in
evaluating the structural parameters of small-and medium-sized organic molecules. From …

Considering 41 electronic transitions in small-and medium-sized organic molecules, we
benchmark the performances of 36 hybrid functionals within time-dependent density …

Density functional theory (DFT) and time-dependent DFT (TD-DFT) are pivotal approaches
for modeling electronically excited states of molecules. However, choosing a DFT exchange …

Multifunctional platforms that can dynamically modulate their color and appearance have
attracted attention for applications as varied as displays, signaling, camouflage, anti …

The results of electronic and vibrational structure simulations are an invaluable support for
interpreting experimental absorption/emission spectra, which stimulates the development of …

Cosmic evolution is the tale of progressive transition from simplicity to complexity. The
newborn universe started with the simplest atoms formed after the Big Bang and proceeded …