Robustness of frequency, transition dipole, and coupling maps for water vibrational spectroscopy
Infrared spectroscopy of the water OH stretch provides a sensitive probe of the local
hydrogen-bonding structure and dynamics of water molecules. Previously, we have utilized …
hydrogen-bonding structure and dynamics of water molecules. Previously, we have utilized …
Slow hydrogen-bond switching dynamics at the water surface revealed by theoretical two-dimensional sum-frequency spectroscopy
Y Ni, SM Gruenbaum… - Proceedings of the …, 2013 - National Acad Sciences
Using our newly developed explicit three-body (E3B) water model, we simulate the surface
of liquid water. We find that the timescale for hydrogen-bond switching dynamics at the …
of liquid water. We find that the timescale for hydrogen-bond switching dynamics at the …
Theoretical Study of the Two-Dimensional Vibrational Sum Frequency Generation Spectroscopy of the Air–Water Interface at Varying Temperature and Its …
We performed a theoretical study of the temperature variation of two-dimensional vibrational
sum frequency generation (2D-VSFG) spectra of the OH stretch modes at air–water …
sum frequency generation (2D-VSFG) spectra of the OH stretch modes at air–water …
Understanding water structure from Raman spectra of isotopic substitution H 2 O/D 2 O up to 573 K
Q Hu, H Zhao, S Ouyang - Physical Chemistry Chemical Physics, 2017 - pubs.rsc.org
The OH/OD stretch band on Raman spectra of water is complex, and understanding the
spectral features based on water structure needs further study. This study investigates …
spectral features based on water structure needs further study. This study investigates …
Deconvoluting the distribution of relaxation times for charge transport descriptors in solid state deep eutectic electrolytes
A solid-state deep eutectic electrolyte supported by cross-linked polyvinyl alcohol (PVA) and
sulphur succinic acid (SSA), functionalized with sodium (Na) groups, is a promising …
sulphur succinic acid (SSA), functionalized with sodium (Na) groups, is a promising …
Ab initio and classical molecular dynamics studies of the structural and dynamical behavior of water near a hydrophobic graphene sheet
The behavior of water near a graphene sheet is investigated by means of ab initio and
classical molecular dynamics simulations. The wetting of the graphene sheet by ab initio …
classical molecular dynamics simulations. The wetting of the graphene sheet by ab initio …
Enhancing Battery Performance through Solvation Structure Modulation of Iron–Chromium Electrolytes Using Guanidine Hydrochloride
Z Li, Y Zhang, S Zheng, H Tan, Y Deng… - ACS Applied Energy …, 2024 - ACS Publications
Iron-chromium redox flow batteries (ICRFBs) are promising, cost-effective options for grid-
scale energy storage, but the sluggish reaction kinetics in chromium ions continues to hinder …
scale energy storage, but the sluggish reaction kinetics in chromium ions continues to hinder …
Revisiting the infrared spectrum of the water—smectite interface
An overlap of bands produced by the O− H stretching vibrations of H2O (O–Hw) and
structural OH (O− Hs) in smectite hampers the study by infrared spectroscopy (IR) of both …
structural OH (O− Hs) in smectite hampers the study by infrared spectroscopy (IR) of both …
Vibrational sum frequency generation spectroscopy of the air/water interface
Q Sun, Y Guo - Journal of Molecular Liquids, 2016 - Elsevier
Vibrational sum frequency generation (SFG) spectroscopy is employed to investigate the
water structure at an air/water interface. By obtaining the SFG intensity using different …
water structure at an air/water interface. By obtaining the SFG intensity using different …
Modulating Aggregation in Microemulsions: The Dispersion by Competitive Intermolecular Interaction Model
A phenomenological model has been developed for the mechanism of action of phase
modifiers as additives that control aggregation phenomena within water-in-oil emulsions …
modifiers as additives that control aggregation phenomena within water-in-oil emulsions …