Àngels González-Lafont

TL;DR: In this article, the kinetic isotope effect of the reaction CF{sub 3} + CD[sub 3]H was calculated by a semiclassical method that gives insight into tunneling paths for hydrogen atom transfer.

TL;DR: In this paper, the vibrational and entropic effects of variational transition state theory and the effective potentials and effective masses needed to calculate tunneling probabilities are estimated with a minimum of electronic structure information, thereby allowing their computation at a higher level of theory than would otherwise be possible.

TL;DR: In this article, the authors have calculated the {alpha}-deuterium secondary kinetic isotope effect and the heavy-water solvent kinetic ISE effect for the reaction Cl{sup {minus}}(H{sub 2}O){sub n} + CH{sub 3}Cl{prime} {yields} CH{ sub 3}CL + Cl{prime {minus}(H {sub 2]O}) with n = 0, 1, and 2.

TL;DR: In this paper, the authors present a computer program, MORATE (Molecular Orbital RATE calculations), for direct dynamics calculations of unimolecular and bimolecular rate constants of gas-phase chemical reactions involving atoms, diatoms, or polyatomic species.

TL;DR: The catechol functionality present in the catechins is responsible for the protective effects exerted by green tea against a wide range of human diseases as discussed by the authors, and quantum-mechanical tunneling highly increases the corresponding rate constant value, in such a way that Catechins become able to trap the lipid peroxyl radicals in a dominant competition with the very damaging free-radical chain-lipid peroxidation reaction.