83 citations · 113 across the 5 of their papers we have counts for
5 papers
Multi-scale simulation of the adsorption of lithium ion on graphite surface: from Quantum Monte Carlo to Molecular Density Functional Theory
Michele Ruggeri, Kyle Reeves, Tzu-Yao Hsu +3
The structure of the double-layer formed at the surface of carbon electrodes is governed by the interactions between the electrode and the electrolyte species. However, carbon is n…
A first-principles investigation of the structural and electrochemical properties of biredox ionic species in acetonitrile
Kyle G. Reeves, Alessandra Serva, Guillaume Jeanmairet +1
Biredox ionic liquids are a new class of functionalized electrolytes that may play an important role in future capacitive energy storage devices. By allowing additional storage of…
A semiclassical Thomas-Fermi model to tune the metallicity of electrodes in molecular simulations
Laura Scalfi, Thomas Dufils, Kyle Reeves +2
Spurred by the increasing needs in electrochemical energy storage devices, the electrode/electrolyte interface has received a lot of interest in recent years. Molecular dynamics si…
Insights into , and Intercalation in Lepidocrocite-type Layered Structures
Kyle G. Reeves, Jiwei Ma, Mika Fukunishi +3
A lamellar lepidocrocite-type titanate structure with ~25% vacancies was recently synthesized, and it showed potential for use as an electrode in rechargeable lithi…
Diffusion Quantum Monte Carlo Study of Martensitic Phase Transition: The Case of Phosphorene
Kyle G. Reeves, Yi Yao, Yosuke Kanai
Recent technical advances in dealing with finite-size errors make quantum Monte Carlo methods quite appealing for treating extended systems in electronic structure calculations, es…