405 citations · 1.3k across the 10 of their papers we have counts for
10 papers
Interfacial water asymmetry at ideal electrochemical interfaces
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…
Improving Accuracy of Electrochemical Capacitance and Solvation Energetics in First-Principles Calculations
Ravishankar Sundararaman, Kendra Letchworth-Weaver, Kathleen Schwarz
Reliable first-principles calculations of electrochemical processes require accurate prediction of the interfacial capacitance, a challenge for current computationally-efficient co…
Electrochemical Capacitance of CO-terminated Pt(111) is Dominated by CO-Solvent Gap
Ravishankar Sundararaman, Marta C. Figueiredo, Marc T. M. Koper +1
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…
JDFTx: software for joint density-functional theory
Ravishankar Sundararaman, Kendra Letchworth-Weaver, Kathleen A. Schwarz +3
Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing…
Evaluating continuum solvation models for the electrode-electrolyte interface: challenges and strategies for improvement
Ravishankar Sundararaman, Kathleen Schwarz
Ab initio modeling of electrochemical systems is becoming a key tool for understanding and predicting electrochemical behavior. Development and careful benchmarking of computationa…
Partial oxidation of Step-Bound Water Leads to Anomalous pH Effects on Metal Electrode Step-Edges
Kathleen Schwarz, Bingjun Xu, Yushan Yan +1
The design of better heterogeneous catalysts for applications such as fuel cells and electrolyzers requires a mechanistic understanding of electrocatalytic reactions and the depend…
Spicing up continuum solvation models with SaLSA: the spherically-averaged liquid susceptibility ansatz
Ravishankar Sundararaman, Kathleen A. Schwarz, Kendra Letchworth-Weaver +1
Continuum solvation models enable electronic structure calculations of systems in liquid environments, but because of the large number of empirical parameters, they are limited to…
Nanoscale Imaging of Lithium Ion Distribution During In Situ Operation of Battery Electrode and Electrolyte
Megan E. Holtz, Yingchao Yu, Deniz Gunceler +6
A major challenge in the development of new battery materials is understanding their fundamental mechanisms of operation and degradation. Their microscopically inhomogeneous nature…
The importance of nonlinear fluid response in joint density-functional theory studies of battery systems
Deniz Gunceler, Kendra Letchworth-Weaver, Ravishankar Sundararaman +2
Delivering the full benefits of first principles calculations to battery materials demands the development of accurate and computationally-efficient electronic structure methods th…
Framework for solvation in quantum Monte Carlo
Kathleen A. Schwarz, Ravishankar Sundararaman, Kendra Letchworth-Weaver +2
Employing a classical density-functional description of liquid environments, we introduce a rigorous method for the diffusion quantum Monte Carlo calculation of free energies and t…