Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

The present review is concerned with continuum and other implicit models of solvation
effects. We will concentrate on the elements required to make such models successful and …

We report the use of photocatalysis for the homolytic ring-opening of carbonyl
cyclopropanes. In contrast to previous studies, our approach does not require a metal …

The mechanism of the Morita Baylis–Hillman reaction has been heavily studied in the
literature, and a long series of computational studies have defined complete theoretical …

We derive a consistent approach for predicting the solvation free energies of charged
solutes in the presence of implicit and explicit solvents. We find that some published …

The synthesis of cyclic carbonates by cycloaddition of CO2 to epoxides is a convenient non-
reductive strategy to valorize carbon dioxide. Biphasic chemistry is an emerging and …

The full mechanism of the hydroboration of CO2 by the highly active ambiphilic
organocatalyst 1-Bcat-2-PPh2–C6H4 (Bcat= catecholboryl) was determined using …

We adopt a classical force field methodology, ReaxFF, which is able to reproduce chemical
reactions, and train its parameters for the thermodynamics of iron oxides as well as …

The absolute hydration free energy of the proton, Δ G hyd298 (H+), is one of the
fundamental quantities for the thermodynamics of aqueous systems. Its exact value remains …

The level of complexity with which any biological ion interaction mechanism can be
investigated, whether it is a binding mechanism in proteins or a permeation mechanism in …