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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…
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…
First-principles Engineering of Charged Defects for Two-dimensional Quantum Technologies
Feng Wu, Galatas Andrew, Ravishankar Sundararaman +2
Charged defects in 2D materials have emerging applications in quantum technologies such as quantum emitters and quantum computation. Advancement of these technologies requires rati…
Hot Carrier Dynamics in Photoexcited Gold Nanostructures: Role of Interband Excitations and Evidence for Ballistic Transport
Giulia Tagliabue, Adam S Jermyn, Ravishankar Sundararaman +5
Harnessing short-lived photoexcited electron-hole pairs in metal nanostructures has the potential to define a new phase of optoelectronics, enabling control of athermal mechanisms…
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…
Ultra-light Å-scale Optimal Optical Reflectors
Georgia T. Papadakis, Prineha Narang, Ravishankar Sundararaman +4
High-reflectance in many state-of-the-art optical devices is achieved with noble metals. However, metals are limited by losses, and for certain applications, by their high mass den…
Transport of hot carriers in plasmonic nanostructures
Adam S. Jermyn, Giulia Tagliabue, Harry A. Atwater +3
Plasmonic hot carrier devices extract excited carriers from metal nanostructures before equilibration, and have the potential to surpass semiconductor light absorbers. However thei…
Grand canonical electronic density-functional theory: algorithms and applications to electrochemistry
Ravishankar Sundararaman, William A. Goddard, Tomas A. Arias
First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a…