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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…
First Principles Free-Energy Theory of Solvation with Atomic Scale Liquid Structure
Kendra Letchworth-Weaver, Ravishankar Sundararaman, T. A. Arias
Quantum-chemical processes in liquid environments impact broad areas of science, from molecular biology to geology to electrochemistry. While density-functional theory (DFT) has en…
Structure of the photo-catalytically active surface of SrTiO3
Manuel Plaza, Xin Huang, J. Y. Peter Ko +10
A major goal of energy research is to use visible light to cleave water directly, without an applied voltage, into hydrogen and oxygen. Since the initial reports of the ultraviolet…
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…