Publications by authors named "Federica Angiolari"
Article Synopsis
- This study uses molecular dynamics simulations to explore how temperature affects kinetic properties in heavy atom tunneling reactions, specifically focusing on the Cope rearrangement of semibullvalene while incorporating nuclear quantum effects (NQEs).
- The research finds that NQEs significantly influence the temperature-dependent behavior of free energy barriers and reaction rates, contrasting with classical dynamics where the activation free energy shows minimal temperature dependence.
- Results reveal a transition in quantum effects from being restricted to zero point energy at higher temperatures to a regime dominated by tunneling at low temperatures, providing faster reaction rates; comparisons with experimental data and semi-classical theory show consistency in behavior across the temperature ranges.
In the present letter, we investigate the double proton transfer (DPT) tautomerization process in guanine-cytosine (GC) DNA base pairs. In particular, we study the influence of the biological environment on the mechanism, the kinetics and thermodynamics of such DPT. To this end, we present a molecular dynamics (MD) study in the tight-binding density functional theory framework, and compare the reactivity of the isolated GC dimer with that of the same dimer embedded in a small DNA structure.
View Article and Find Full Text PDFIn the present work, we investigate how nuclear quantum effects modify the temperature dependent rate constants and, consequently, the activation energies in unimolecular reactions. In the reactions under study, nuclear quantum effects mainly stem from the presence of a large zero point energy. Thus, we investigate the behavior of methods compatible with direct dynamics simulations, the quantum thermal bath (QTB) and ring polymer molecular dynamics (RPMD).
View Article and Find Full Text PDFArticle Synopsis
- A comprehensive computational study was conducted on the effects of high pressure (1 to 10 bar) on normal alcohols with alkyl chains of 3 to 8 carbon atoms (1-propanol to 1-octanol).
- Results indicated that high pressure significantly influences the structure of these alcohols, especially distinguishing between those with chain lengths below six and those with lengths of six or seven carbon atoms.
- The research introduced the "Asclepius form" to describe the most compressed alkyl chains, inspired by the Rod of Asclepius, symbolizing medicine.