Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments

AW Sakti, Y Nishimura, H Nakai - Wiley Interdisciplinary …, 2020 - Wiley Online Library
Proton transfer in water‐based environments occurs because of hydrogen‐bond interaction.
There are many interesting physicochemical phenomena in this field, causing fast structural …

Hydrate-Anion Complex of Proton [H(H2O)n]+А as the Basis of the Complex Acidity Function Н0w of Aqueous Solutions of Strong Mineral Acids in Excess of …

SN Ivanov, VA Kozlov, TE Nikiforova… - Russian Journal of …, 2023 - Springer
Based on the concept of the proton hydrate-anion complex [H (H2O) n]+ A−, equations are
proposed that characterize the catalytic activity of the proton in aqueous solutions of three …

Energetic Effects of a Closed System Approach Including Explicit Proton and Electron Acceptors as Demonstrated by a Mononuclear Ruthenium Water Oxidation …

JM de Ruiter, HJM de Groot, F Buda - ChemCatChem, 2018 - Wiley Online Library
When considering water oxidation catalysis theoretically, accounting for the transfer of
protons and electrons from one catalytic intermediate to the next remains challenging …

Proton Transport in [BMIM+][BF4]/Water Mixtures Near the Percolation Threshold

JP Stoppelman, JG McDaniel - The Journal of Physical Chemistry …, 2020 - ACS Publications
The incorporation of ionic liquids into existing proton exchange membrane (PEM) materials
has been shown to enhance thermal stability and improve conductivity at reduced water …

Reactive Molecular Dynamics in Ionic Media

JP Stoppelman - 2023 - search.proquest.com
Chemical reactions are among the most fundamental phenomena within the field of
chemistry. In many contexts, reactions are conducted or occur in condensed phase …

Гидрат-анионный комплекс протона [H (H2O) n]+ А− как основа комплексной функции кислотности водных растворов сильных минеральных кислот в избытке …

СН Иванов, ВА Козлов, ТЕ Никифорова… - Российский …, 2023 - rcj-isuct.ru
Аннотация На основе представлений о гидрат-анионном комплексе протона [H (H 2 O)
n]+ А− предложены уравнения, характеризующие каталитическую активность протона …

[LIBRO][B] The Acidity and Proticity of Soil Microhabitats

MJ Braus - 2020 - search.proquest.com
Soil scientists, microbiologists, and biogeochemists will encounter values of “soil pH”
throughout the scientific literature and various public databases, and this dissertation …

[LIBRO][B] Properties of Liquid Water and Solvated Ions Based on First Principles Calculations

L Zheng - 2018 - search.proquest.com
Water is of essential importance for life on earth, yet the physics concerning its various
anomalous properties has not been fully illuminated. This thesis is dedicated to the …