Protons and hydroxide ions in aqueous systems
Understanding the structure and dynamics of water's constituent ions, proton and hydroxide,
has been a subject of numerous experimental and theoretical studies over the last century …
has been a subject of numerous experimental and theoretical studies over the last century …
Permutationally invariant potential energy surfaces
Over the past decade, about 50 potential energy surfaces (PESs) for polyatomics with 4–11
atoms and for clusters have been calculated using the permutationally invariant polynomial …
atoms and for clusters have been calculated using the permutationally invariant polynomial …
Mechanism of cations suppressing proton diffusion kinetics for electrocatalysis
Proton transfer is crucial for electrocatalysis. Accumulating cations at electrochemical
interfaces can alter the proton transfer rate and then tune electrocatalytic performance …
interfaces can alter the proton transfer rate and then tune electrocatalytic performance …
Spectroscopic snapshots of the proton-transfer mechanism in water
CT Wolke, JA Fournier, LC Dzugan, MR Fagiani… - Science, 2016 - science.org
The Grotthuss mechanism explains the anomalously high proton mobility in water as a
sequence of proton transfers along a hydrogen-bonded (H-bonded) network. However, the …
sequence of proton transfers along a hydrogen-bonded (H-bonded) network. However, the …
Broadband 2D IR spectroscopy reveals dominant asymmetric H5O2+ proton hydration structures in acid solutions
Given the critical role of the aqueous excess proton in redox chemistry, determining its
structure and the mechanism of its transport in water are intense areas of experimental and …
structure and the mechanism of its transport in water are intense areas of experimental and …
Towards complete assignment of the infrared spectrum of the protonated water cluster H+(H2O)21
The spectroscopic features of protonated water species in dilute acid solutions have been
long sought after for understanding the microscopic behavior of the proton in water with gas …
long sought after for understanding the microscopic behavior of the proton in water with gas …
Structural characterization of protonated water clusters confined in HZSM-5 zeolites
A molecular description of the structure and behavior of water confined in aluminosilicate
zeolite pores is a crucial component for understanding zeolite acid chemistry under hydrous …
zeolite pores is a crucial component for understanding zeolite acid chemistry under hydrous …
Recent advances in quantum fragmentation approaches to complex molecular and condensed‐phase systems
J Liu, X He - Wiley Interdisciplinary Reviews: Computational …, 2023 - Wiley Online Library
Quantum mechanical (QM) calculations are critical in quantitatively understanding the
relationship between the structure and physicochemical properties of various chemical …
relationship between the structure and physicochemical properties of various chemical …
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 …
Zundeig: The structure of the proton in liquid water from unsupervised learning
S Di Pino, ED Donkor, VM Sánchez… - The Journal of …, 2023 - ACS Publications
The structure of the excess proton in liquid water has been the subject of lively debate on
both experimental and theoretical fronts for the last century. Fluctuations of the proton are …
both experimental and theoretical fronts for the last century. Fluctuations of the proton are …