Kathleen A. Schwarz

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Implicit Solvation for Electrochemical Interfaces

Kathleen A. Schwarz, Kendra Letchworth-Weaver, Ravishankar Sundararaman, 2017 .

Nanoscale imaging of lithium ion distribution during in situ operation of battery electrode and electrolyte.

Kathleen A. Schwarz, D. Muller, Deniz Gunceler, 2013, Nano letters.

The electrochemical interface in first-principles calculations.

Kathleen A. Schwarz, R. Sundararaman, 2020, Surface science reports.

Site-specific experiments on folding/unfolding of Jun coiled coils: thermodynamic and kinetic parameters from spin inversion transfer nuclear magnetic resonance at leucine-18.

Kathleen A. Schwarz, G. L. Bretthorst, R. Angeletti, 2006, Biopolymers.

Spectroscopic Characterization of Charged Defects in Polycrystalline Pentacene by Time‐ and Wavelength‐Resolved Electric Force Microscopy

Kathleen A. Schwarz, R. Hennig, J. Marohn, 2011, Advanced materials.

Nanoscale imaging of lithium ion distribution during in situ operation of battery electrode and electrolyte.

Jie Gao, Kathleen A. Schwarz, Ravishankar Sundararaman, 2013, Nano letters.

Compressive Stress and Charge Redistribution during CO Adsorption onto Pt

Kathleen A. Schwarz, G. Stafford, J. Vinson, 2022, The Journal of Physical Chemistry C.

Improving the Accuracy of Atomistic Simulations of the Electrochemical Interface.

Kathleen A. Schwarz, R. Sundararaman, Derek Vigil-Fowler, 2022, Chemical reviews.

Improving accuracy of electrochemical capacitance and solvation energetics in first-principles calculations.

Kathleen A. Schwarz, R. Sundararaman, Kendra Letchworth-Weaver, 2018, The Journal of chemical physics.

Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms.

Kathleen A. Schwarz, Tae Hoon Choi, Alex M. Maldonado, 2020, The journal of physical chemistry. A.

Measuring ion-pairing and hydration in variable charge supramolecular cages with microwave microfluidics

Kathleen A. Schwarz, Charles A. E. Little, J. Booth, 2019, Communications Chemistry.

Effect of Step Density and Orientation on the Apparent pH Dependence of Hydrogen and Hydroxide Adsorption on Stepped Platinum Surfaces

Kathleen A. Schwarz, M. Janik, M. Koper, 2018, The journal of physical chemistry. C, Nanomaterials and interfaces.

Nanoscale imaging of lithium ion distribution during in situ operation of battery electrode and electrolyte.

Kathleen A. Schwarz, D. Muller, Deniz Gunceler, 2013, Nano letters.

Electrochemical Capacitance of CO-Terminated Pt(111) Dominated by the CO-Solvent Gap.

Kathleen A. Schwarz, R. Sundararaman, M. Koper, 2017, The journal of physical chemistry letters.

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

Kathleen A. Schwarz, R. Sundararaman, M. Koper, 2018, Electrochimica Acta.

Resolving the Geometry/Charge Puzzle of the c(2 × 2)-Cl Cu(100) Electrode.

Kathleen A. Schwarz, R. Sundararaman, T. Moffat, 2020, The journal of physical chemistry letters.

JDFTx: Software for joint density-functional theory

Kathleen A. Schwarz, Ravishankar Sundararaman, Deniz Gunceler, 2017, SoftwareX.

Direct visualization of sulfur cathodes: new insights into Li-S batteries via operando X-ray based methods.

Kathleen A. Schwarz, T. Arias, H. Abruña, 2018, Energy & environmental science.

The importance of nonlinear fluid response in joint density-functional theory studies of battery systems

Kathleen A. Schwarz, Kendra Letchworth-Weaver, Ravishankar Sundararaman, 2013, 1301.6189.

Formic acid oxidation on platinum: a simple mechanistic study.

Kathleen A. Schwarz, Ravishankar Sundararaman, Kathleen A Schwarz, 2015, Physical chemistry chemical physics : PCCP.

Co-adsorption of cations causes the apparent pH dependence of hydrogen adsorption on a stepped platinum single-crystal electrode

Kathleen A. Schwarz, Xiaoting Chen, M. Janik, 2017 .

Halide-induced Step Faceting and Dissolution Energetics from Atomistic Machine Learned Potentials on Cu(100).

Kathleen A. Schwarz, T. Moffat, Mitchell C. Groenenboom, 2020, The journal of physical chemistry. C, Nanomaterials and interfaces.

Partial oxidation of step-bound water leads to anomalous pH effects on metal electrode step-edges.

Kathleen A. Schwarz, Ravishankar Sundararaman, Bingjun Xu, 2016, Physical chemistry chemical physics : PCCP.

Evaluating continuum solvation models for the electrode-electrolyte interface: Challenges and strategies for improvement.

Kathleen A. Schwarz, Ravishankar Sundararaman, R. Sundararaman, 2016, The Journal of chemical physics.

Spicing up continuum solvation models with SaLSA: the spherically averaged liquid susceptibility ansatz.

Kathleen A. Schwarz, Kendra Letchworth-Weaver, Ravishankar Sundararaman, 2014, The Journal of chemical physics.

Partitioning molecular and surface environments: Practice and approximations

Kathleen A. Schwarz, Kathleen Schwarz, 2014 .

Computationally efficient dielectric calculations of molecular crystals.

Kathleen A. Schwarz, T. Arias, R. Sundararaman, 2013, The Journal of chemical physics.

Simulating dielectric spectra: A demonstration of the direct electric field method and a new model for the nonlinear dielectric response.

Kathleen A. Schwarz, R. Sundararaman, A. Hagerstrom, 2023, Journal of Chemical Physics.

Direct visualization of sulfur cathodes: new insights into Li-S batteries via operando X-ray based methods.

Kathleen A. Schwarz, T. Arias, H. Abruña, 2018, Energy & environmental science.

Spectroscopic Characterization of Charged Defects in Polycrystalline Pentacene by Time‐ and Wavelength‐Resolved Electric Force Microscopy

Kathleen A. Schwarz, R. Hennig, J. Marohn, 2011, Advanced materials.