Kathleen A Schwarz
Kathleen A Schwarz
Research Chemist, NIST
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JDFTx: software for joint density-functional theory
R Sundararaman, K Letchworth-Weaver, KA Schwarz, D Gunceler, ...
SoftwareX 6, 278-284, 2017
Nanoscale Imaging of Lithium Ion Distribution During In Situ Operation of Battery Electrode and Electrolyte
ME Holtz, Y Yu, D Gunceler, J Gao, R Sundararaman, KA Schwarz, ...
Nano letters 14 (3), 1453-1459, 2014
Co-adsorption of cations causes the apparent pH dependence of hydrogen adsorption on a stepped platinum single-crystal electrode
X Chen, I McCrum, K Schwarz, M Janik, MTM Koper
Angewandte Chemie, 2017
The importance of nonlinear fluid response in joint density-functional theory studies of battery systems
D Gunceler, K Letchworth-Weaver, R Sundararaman, KA Schwarz, ...
Modelling and Simulation in Materials Science and Engineering 21 (7), 074005, 2013
Direct visualization of sulfur cathodes: new insights into Li-S batteries via operando X-ray based methods
SH Yu, X Huang, K Schwarz, R Huang, T Arias, J Brock, HD Abruna
Energy and Environmental Science, 2017
The electrochemical interface in first-principles calculations
K Schwarz, R Sundararaman
Surface Science Reports, 100492, 2020
Evaluating continuum solvation models for the electrode-electrolyte interface: Challenges and strategies for improvement
R Sundararaman, K Schwarz
The Journal of Chemical Physics 146 (8), 084111, 2017
Spicing up continuum solvation models with SaLSA: the spherically-averaged liquid susceptibility ansatz
R Sundararaman, KA Schwarz, K Letchworth-Weaver, TA Arias
J. Chem. Phys. 142, 054102, 2015
Formic acid oxidation on platinum: a simple mechanistic study
KA Schwarz, R Sundararaman, TP Moffat, TC Allison
Physical Chemistry Chemical Physics 17 (32), 20805-20813, 2015
Improving the Accuracy of Atomistic Simulations of the Electrochemical Interface
R Sundararaman, D Vigil-Fowler, K Schwarz
Chemical Reviews, 2022
Effect of Step Density and Orientation on the Apparent pH Dependence of Hydrogen and Hydroxide Adsorption on Stepped Platinum Surfaces
I McCrum, X Chen, KA Schwarz, MJ Janik, MTM Koper
The Journal of Physical Chemistry C, 2018
Improving Accuracy of Electrochemical Capacitance and Solvation Energetics in First-Principles Calculations
R Sundararaman, K Letchworth-Weaver, K Schwarz
The Journal of chemical physics 148 (144105), 2018
Partial oxidation of step-bound water leads to anomalous pH effects on metal electrode step-edges
K Schwarz, B Xu, Y Yan, R Sundararaman
Physical Chemistry Chemical Physics 18 (24), 16216-16223, 2016
Absence of diffuse double layer effect on the vibrational properties and oxidation of chemisorbed carbon monoxide on a Pt (111) electrode
MC Figueiredo, D Hiltrop, R Sundararaman, KA Schwarz, MTM Koper
Electrochimica Acta, 2018
Spectroscopic Characterization of Charged Defects in Polycrystalline Pentacene by Time‐and Wavelength‐Resolved Electric Force Microscopy
JL Luria, KA Schwarz, MJ Jaquith, RG Hennig, JA Marohn
Advanced Materials 23 (5), 624-628, 2011
Electrochemical capacitance of CO-terminated Pt (111) is dominated by CO-solvent gap
R Sundararaman, MC Figueiredo, M Koper, KA Schwarz
J. Phys. Chem. Lett. 8, 55344-5348, 2017
Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms
AM Maldonado, S Hagiwara, TH Choi, F Eckert, K Schwarz, ...
The Journal of Physical Chemistry A 125 (1), 154-164, 2021
Framework for solvation in quantum Monte Carlo
KA Schwarz, R Sundararaman, K Letchworth-Weaver, TA Arias, ...
Physical Review B 85 (20), 5, 2012
Interfacial water asymmetry at ideal electrochemical interfaces
A Shandilya, KA Schwarz, R Sundararaman
The Journal of Chemical Physics, 2021
Halide-Induced Step Faceting and Dissolution Energetics from Atomistic Machine Learned Potentials on Cu (100)
MC Groenenboom, TP Moffat, KA Schwarz
The Journal of Physical Chemistry C, 2020
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