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Search Publications by: Kathleen Schwarz (Fed)

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Displaying 1 - 25 of 27

NMR Spectroscopy and Multiscale Modeling Shed Light on Ion-Solvent Interactions and Ion Pairing in Aqueous NaF Solutions

September 10, 2024
Author(s)
Gosia Musial, Demian Riccardi, Chris Suiter, Ethan Sontarp, Samantha Miller, Robert Lirette, Kyle Covington-Rehmeier, Avik Mahata, Chris Muzny, Angela Stelson, Kathleen Schwarz, Jason A. Widegren
The balance between ion solvation and ion pairing in aqueous solutions modulates chemical and physical processes from catalysis to protein folding. Yet, despite more than a century of investigation, quantitative determination of the distribution of ion

SHINERS Study of Chloride Order-Disorder Phase Transition and Solvation of Cu(100)

January 3, 2024
Author(s)
Thomas P. Moffat, David Raciti, Angela R. Hight Walker, Eric J. Cockayne, John Vinson, Kathleen Schwarz
Shell-isolated Nanoparticle Enhance Raman Spectroscopy (SHINERS) and Density Functional Theory (DFT) are used to probe Cl- adsorption and the order-disorder phase transition associated with the c(2×2) Cl- adlayer on Cu(100) in acid media. A two-component 

Quantifying the Effect of Guest Binding on Host Environment

August 29, 2023
Author(s)
Angela Stelson, Zack Fishman, Jacob Pawlik, Gosia Musial, Jim Booth, Chris Long, Kathleen Schwarz, Nate Orloff, Hugh Ryan, Angela Grommet, Jonathan Nitschke, Felix Rizzuto
The environment around a host-guest complex is defined by of intermolecular interactions between solvent molecules and counter ions. These interactions govern both the solubility of these complexes and the rates of reactions confined within them11. Such

Modeling the linear and nonlinear dielectric response of solvents

March 13, 2023
Author(s)
Michael Woodcox, Avik Mahata, Aaron Hagerstrom, Angela Stelson, Chris Muzny, Ravishankar Sundararaman, Kathleen Schwarz
We demonstrate a method to compute the dielectric spectra of fluids in molecular dynamics by directly applying electric fields to the simulation. We obtain spectra from molecular dynamics simulations with low magnitude electric fields (0.01 V/A) in

In-situ Stress Measurements During CO Adsorption onto Pt

February 24, 2022
Author(s)
David Raciti, Gery R. Stafford, Kathleen Schwarz, John Vinson
The change in surface stress associated with the adsorption and oxidative stripping of carbon monoxide (CO) on (111)-textured Pt is examined using the wafer curvature method in 0.1 M KHCO3 electrolyte. The curvature of the Pt cantilever electrode was

Interfacial water asymmetry at ideal electrochemical interfaces

January 6, 2022
Author(s)
Abhishek Shandilya, Kathleen Schwarz, Ravishankar Sundararaman
Controlling electrochemical reactivity requires a detailed understanding of the charging behavior and thermodynamics of the electrochemical interface. Experiments can independently probe the overall charge response of the electrochemical double layer by

Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms

January 4, 2021
Author(s)
Kathleen Schwarz, Alex Maldonado, Tae Hoon Choi, Frank Eckert, Satoshi Hagiwara, Minoru Otani, Ravishankar Sundararaman, John Keith
Computational quantum chemistry provides fundamental chemical and physical insights into solvated reaction mechanisms across many areas of chemistry, especially in homogeneous and heterogeneous renewable energy catalysis. Such reactions may depend on

Measuring Ion-Pairing and Hydration in Variable Charge Supramolecular Cages with Microwave Microfluidics

May 17, 2019
Author(s)
Angela C. Stelson, Cynthia M. Hong, Mitchell C. Groenenboom, Charles A. Little, James C. Booth, Nathan D. Orloff, Robert G. Bergman, Kenneth N. Raymond, Kathleen A. Schwarz, F. D. Toste, Christian J. Long
MetaMetal–organic supramolecular cages can act as charged molecular containers that mediate reactions, mimic enzymatic catalysis, and selectively sequester chemicals.1,2 The hydration of these cages in solution plays a crucial role in their interactions

Absence of diffuse double layer effect on the vibrational properties and oxidation of chemisorbed carbon monoxide on a Pt(111) electrode

May 23, 2018
Author(s)
Marta C. Figueiredo, Dennis Hiltrop, Ravishankar Sundararaman, Kathleen Schwarz, Marc Koper
In this work we investigate the effects of the diffuse double layer thickness on the electrochemical Stark tuning and oxidation of carbon monoxide at Pt(111) surfaces in perchloric acid solution. The diffuse double layer thickness was modified by changing

JDFTx: software for joint density-functional theory

October 18, 2017
Author(s)
Ravishankar Sundararaman, Kendra Letchworth-Weaver, Kathleen Schwarz, Deniz Gunceler, Akif Ozhabes, Tomas Arias
Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first prin- ciples in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate predictions of new

Electrochemical capacitance of CO-terminated Pt(111) is dominated by CO-solvent gap

October 17, 2017
Author(s)
Ravishankar Sundararaman, Marta C. Figueiredo, Marc Koper, Kathleen Schwarz
The distribution of electric fields within the electrochemical double layer depends on both the electrode and electrolyte in complex ways. These fields strongly influence chemical dynamics in the electrode-electrolyte interface, but cannot be measured

Strongly bound water and the anomalous pH effect of platinum group metal step-edges

May 26, 2016
Author(s)
Kathleen A. Schwarz, Bingjun Xu, Yushan Yan, Ravishankar Sundararaman
The design of better heterogeneous catalysts for applications such as fuel cells and electrolyzers requires a mechanistic understanding of electrocatalytic reactions and the dependence of their activity on operating conditions such as pH. A satisfactory