Kijeong Kwac

Concentration-dependent restructuring of the Eigen-Zundel ensemble revealed by a solvation-state map of the hydrated proton

Kwang‐Im Oh, Kijeong Kwac, Kyungwon Kwak, Minhaeng Cho

Proton transport in aqueous environments underlies processes ranging from biological energy conversion to electrochemical energy storage, but the microscopic mechanisms remain challenging to elucidate. Here, we establish a solvation-state map of aqueous acids that quantitatively links vibrational signatures to concentration-dependent populations of …

kr (code pays fourni par la source)

Correction to “Impact of Electric Field on the Structural Dynamics of Water and Adsorbed Molecules near an Electrode Surface: Simulations of 2D IR Experiments”

Kijeong Kwac, Martin T. Zanni, Minhaeng Cho

IR and Raman spectroscopic data and analysis code for "Concentration-Dependent Restructuring of the Eigen-Zundel Ensemble Revealed by a Solvation-State Map of the Hydrated Proton"

Kwang‐Im Oh, Kijeong Kwac, K.H. Kwak, MINHAENG CHO

FTIR and Raman spectra of aqueous HCl solutions (0–2 M) used in the associated study on the concentration-dependent solvation structure of the hydrated proton. FTIR spectra (1000–4000 cm⁻¹) were recorded on a PerkinElmer Spectrum3 spectrometer at 1 cm⁻¹ resolution using a CaF₂ …

IR and Raman spectroscopic data and analysis code for "Concentration-Dependent Restructuring of the Eigen-Zundel Ensemble Revealed by a Solvation-State Map of the Hydrated Proton"

Kwang‐Im Oh, Kijeong Kwac, K.H. Kwak, MINHAENG CHO

FTIR and Raman spectra of aqueous HCl solutions (0–2 M) used in the associated study on the concentration-dependent solvation structure of the hydrated proton. FTIR spectra (1000–4000 cm⁻¹) were recorded on a PerkinElmer Spectrum3 spectrometer at 1 cm⁻¹ resolution using a CaF₂ …

Probing Voltage- and Electrolyte-Dependent Monolayer Dynamics with 2D-IR Spectroscopy

Austin B. Gilbert, Kyle R. Billings, Aritri Biswas, Matthew J. Ryan et autres

High Resolution Image Download MS PowerPoint Slide Little is known about structural dynamics at electrode surfaces under applied potential. Here, we report 2D-IR spectra of a 4-mercaptobenzonitrile monolayer on a gold electrode, revealing chemical exchange between two subensembles on sub- to tens-of-picoseconds …

us, kr, ru (code pays fourni par la source)

Impact of Electric Field on the Structural Dynamics of Water and Adsorbed Molecules near an Electrode Surface: Simulations of 2D IR Experiments

Kijeong Kwac, Martin T. Zanni, Minhaeng Cho

Heterogeneous catalysis involves the chemical transformation of molecules at an electrode surface, but experimentally probing the impact of the electric field on the structural dynamics of the molecules and any accompanying solvent dynamics remains a significant challenge. In this study, we conducted …

kr, ru, us (code pays fourni par la source)

Molecular dynamics simulation study of water structure and dynamics on the gold electrode surface with adsorbed 4-mercaptobenzonitrile

Kijeong Kwac, Nan Yang, Matthew J. Ryan, Martin T. Zanni et autres

Understanding water dynamics at charged interfaces is of great importance in various fields, such as catalysis, biomedical processes, and solar cell materials. In this study, we implemented molecular dynamics simulations of a system of pure water interfaced with Au electrodes, on one …

kr, us (code pays fourni par la source)

The hydrogen-bonding dynamics of water to a nitrile-functionalized electrode is modulated by voltage according to ultrafast 2D IR spectroscopy

Matthew J. Ryan, Nan Yang, Kijeong Kwac, Kiera B. Wilhelm et autres

We report the hydrogen-bonding dynamics of water to a nitrile-functionalized and plasmonic electrode surface as a function of applied voltage. The surface-enhanced two-dimensional infrared spectra exhibit hydrogen-bonded and non-hydrogen-bonded nitrile features in similar proportions, plus cross peaks between the two. Isotopic dilution …

us, kr (code pays fourni par la source)

Molecular dynamics simulation study of water structure and dynamics on the gold electrode surface with adsorbed 4-mercaptobenzonitrile

Kijeong Kwac, Nan Yang, Matthew J. Ryan, Martin T. Zanni et autres

Understanding water dynamics at charged interfaces is of great importance in various fields, such as catalysis, biomedical processes, and solar cell materials. In this study, we implemented molecular dynamics simulations of a system of pure water interfaced with Au electrodes, on one …

kr, us (code pays fourni par la source)

Data and codes for "The hydrogen-bonding dynamics of water to a nitrile functionalized electrode is modulated by voltage according to ultrafast 2D IR spectroscopy"

Matthew J. Ryan, Nan Yang, Kijeong Kwac, Kiera B. Wilhelm et autres

"Waiting times" contains 2D IR data with applied voltage at many waiting times (used in Fig. 1 and Fig. 3)."Waiting time isotope labeled data" contains 2D IR data with isotopic dilution and waiting times (used in Fig. 2)."Solvents" contains 2D IR data …

Correction to Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction

Carlos R. Baiz, Bartosz Błasiak, Jens Bredenbeck, Minhaeng Cho et autres

The authors make the following additions and corrections to the paper, C. Baiz et al., Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction. Chem. Rev. 2020, 120, 7152?7218. 1. The below funding sources should be added to the Acknowledgments section on pages …

Machine Learning Approach for Describing Water OH Stretch Vibrations

Kijeong Kwac, Holly Freedman, Minhaeng Cho

A machine learning approach employing neural networks is developed to calculate the vibrational frequency shifts and transition dipole moments of the symmetric and antisymmetric OH stretch vibrations of a water molecule surrounded by water molecules. We employed the atom-centered symmetry functions (ACSFs), …

kr (code pays fourni par la source)