Water at charged interfaces
The ubiquity of aqueous solutions in contact with charged surfaces and the realization that
the molecular-level details of water–surface interactions often determine interfacial functions …
the molecular-level details of water–surface interactions often determine interfacial functions …
Ab initio molecular dynamics studies of the electric-field-induced catalytic effects on liquids
Electric fields produce a range of effects by interacting with atoms, molecules, and complex
matter modifying the activation barriers of chemical reactions, shaping their free-energy …
matter modifying the activation barriers of chemical reactions, shaping their free-energy …
Nuclear quantum effects largely influence molecular dissociation and proton transfer in liquid water under an electric field
G Cassone - The journal of physical chemistry letters, 2020 - ACS Publications
Proton transfer in liquid water controls acid–base chemistry, crucial enzyme reactions, and
the functioning of fuel cells. Externally applied static electric fields in water are capable of …
the functioning of fuel cells. Externally applied static electric fields in water are capable of …
Resolving the structural debate for the hydrated excess proton in water
It has long been proposed that the hydrated excess proton in water (aka the solvated
“hydronium” cation) likely has two limiting forms, that of the Eigen cation (H9O4+) and that of …
“hydronium” cation) likely has two limiting forms, that of the Eigen cation (H9O4+) and that of …
From local covalent bonding to extended electric field interactions in proton hydration
M Ekimova, C Kleine, J Ludwig… - Angewandte Chemie …, 2022 - Wiley Online Library
Seemingly simple yet surprisingly difficult to probe, excess protons in water constitute
complex quantum objects with strong interactions with the extended and dynamically …
complex quantum objects with strong interactions with the extended and dynamically …
Neural-network-based molecular dynamics simulations reveal that proton transport in water is doubly gated by sequential hydrogen-bond exchange
A Gomez, WH Thompson, D Laage - Nature Chemistry, 2024 - nature.com
The transport of excess protons in water is central to acid–base chemistry, biochemistry and
energy production. However, elucidating its mechanism has been challenging. Recent …
energy production. However, elucidating its mechanism has been challenging. Recent …
The coupling of the hydrated proton to its first solvation shell
Abstract The Zundel (H 5 O 2+) and Eigen (H 9 O 4+) cations play an important role as
intermediate structures for proton transfer processes in liquid water. In the gas phase they …
intermediate structures for proton transfer processes in liquid water. In the gas phase they …
The Reactivity-Enhancing Role of Water Clusters in Ammonia Aqueous Solutions
Among the many prototypical acid–base systems, ammonia aqueous solutions hold a
privileged place, owing to their omnipresence in various planets and their universal solvent …
privileged place, owing to their omnipresence in various planets and their universal solvent …
Thermal dependence of the hydrated proton and optimal proton transfer in the protonated water hexamer
Water is a key ingredient for life and plays a central role as solvent in many biochemical
reactions. However, the intrinsically quantum nature of the hydrogen nucleus, revealing itself …
reactions. However, the intrinsically quantum nature of the hydrogen nucleus, revealing itself …
Spectral signatures of excess-proton waiting and transfer-path dynamics in aqueous hydrochloric acid solutions
FN Brünig, M Rammler, EM Adams, M Havenith… - Nature …, 2022 - nature.com
The theoretical basis for linking spectral signatures of hydrated excess protons with
microscopic proton-transfer mechanisms has so far relied on normal-mode analysis. We …
microscopic proton-transfer mechanisms has so far relied on normal-mode analysis. We …