The theory of cyclic voltammetry of facilitated proton transfer-electron transfer coupled reactions (FPT-ET reactions) in a thick organic film modified electrode is developed. It is shown that the coupling between the ...

We present the derivation of a general mathematical model for facilitated proton transfer (FPT) reactions across a liquid|liquid (L|L) interface assisted by a protonatable neutral weak base at a thick organic film modified ...

For the first time, an ab initio molecular dynamics simulation was performed to describe the C3S/water interface. The simulation shows that oxides with favorable environment are protonated at first, creating very stable ...

The main purpose of this paper is to develop the equations for the half-wave potentials of facilitated proton transfer or protonated species transfer across liquid|liquid interfaces, explicitly considering the water ...

We present the results of combined molecular dynamics and full-quantum calculations aimed at elucidating the role of residue Thr122 of the enzyme methylamine dehydrogenase. Calculations were performed on the native structure ...

A theoretical study of the intermolecular double proton transfer in the adenine-uracil base pair has been performed to model the double proton transfer in the adenine-thymine dimer. The mechanism is analyzed in terms of ...

The vibrationally resolved electronic spectra of isolated protonated polycyclic aromatic hydrocarbons (PAHs)-naphthalene, anthracene, and tetracene-have been recorded via neutral photofragment spectroscopy. The S 1←S0 ...