The use of oriented external electric fields (OEEFs) to promote and control chemical
reactivity has motivated many theoretical and computational studies in the last decade to …

We present a straightforward and low-cost computational protocol to estimate the variation of
the charge transfer rate constant, kCT, in a molecular donor–acceptor caused by an external …

Coupling molecules to a quantized radiation field inside an optical cavity has shown great
promise to modify chemical reactivity. In this work, we show that the ground-state selectivity …

Despite decades of studies, a clear understanding of near-T g phenomena remains
challenging for glass-forming systems. This review delves into the intricate molecular …

Applying an electric field (EF) to a molecule is known to induce rearrangement of its electron
charge density, ρ (r). Previous experimental and computational studies have investigated …

The Wittig reaction is one of the most important processes in organic chemistry for the
asymmetric synthesis of olefinic compounds. In view of the increasingly acknowledged …

In the present work, new isoxazolines were semisynthesized by 1, 3-dipolar cycloaddition
reactions of nitriloxides on (E)-α-atlantone, a sesquiterpene compound isolated from Cedrus …

The effect of strong electric fields on four triphenylamine derivatives was investigated. Using
the optimized structures performed via B3LYP/6-31+ G (d, p) level of theory in vacuo, single …

The role of an electric field (EF) in a chemical reaction has attracted immense recent interest.
Aside from the EFs intrinsic to a system, experimental and computational studies have …