Suggested mechanisms for proton mobility are confronted with experimental findings and
quantum mechanical calculations, indicating that no model is consistent with the existing …

In order to study the microscopic nature of the hydrated proton and its transport mechanism,
we have introduced a multistate empirical valence bond model, fitted to ab initio results. This …

The precise molecular nature of the hydrated proton, and its spectroscopic signatures, has
been a subject of heated discussions for many years. 1–3 The proton transport properties …

Proton mobility in liquid water has attracted much attention in the last century, 1 with efforts
intensifying during the last decade. This is demonstrated, for example, by the number of …

本研究は, 量子化学に立脚した信頼できるモデルポテンシャルを用いて, 分子動力学計算を行ない,
水中で生じるプロトン輸送の動力学的機構を解明する事を最終目的とするものである …

Using a large set of ab initio molecular dynamics trajectories we demonstrate that the
mechanistic details of aqueous proton diffusion are insensitive to finite size effects …

A detailed understanding of the inherently multiscale proton transport process raises a
number of scientifically challenging questions. For example, there remain many (partially …

Proton transport (PT) is a process of fundamental importance to the fields of chemistry,
physics, and biochemistry. Protons in liquid water exhibit mobilities which are considerably …

The proton-transfer reaction mechanism in protonated benzene was examined using ab
initio molecular dynamics, paying special attention to cooperative motions. We first …

Page 4443, column 2, line 15: 225 kcal/mol should be 226.8 kcal/mol, 3 kcal/mol should be
4.6 kcal/mol, and pyridine should be dimethylamine. Line 18: pKb of 9.80 versus 5.25 of …