| JDFTx: software for joint density-functional theory R Sundararaman, K Letchworth-Weaver, KA Schwarz, D Gunceler, ... SoftwareX 6, 278-284, 2017 | 361 | 2017 |
| 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 | 290 | 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 | 288 | 2014 |
| 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 | 225 | 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 | 121 | 2017 |
| The electrochemical interface in first-principles calculations K Schwarz, R Sundararaman Surface Science Reports, 100492, 2020 | 116 | 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 | 96 | 2017 |
| 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 | 70 | 2018 |
| 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 | 70 | 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 | 68 | 2015 |
| Improving the Accuracy of Atomistic Simulations of the Electrochemical Interface R Sundararaman, D Vigil-Fowler, K Schwarz Chemical Reviews, 2022 | 65 | 2022 |
| 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 | 50 | 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 | 44 | 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 | 37 | 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 | 35 | 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 | 31 | 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 | 30 | 2021 |
| Framework for solvation in quantum Monte Carlo KA Schwarz, R Sundararaman, K Letchworth-Weaver, TA Arias, ... Physical Review B 85 (20), 5, 2012 | 24 | 2012 |
| Interfacial water asymmetry at ideal electrochemical interfaces A Shandilya, KA Schwarz, R Sundararaman The Journal of Chemical Physics, 2021 | 19 | 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 | 16 | 2020 |
