Publications by authors named "Kyle Reeves"

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Electron transfer of functionalized quinones in acetonitrile.
Tzu-Yao Hsu, Roxanne Berthin, Alessandra Serva, Kyle Reeves, Mathieu Salanne

J Chem Phys· September 2022

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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, Guillaume Jeanmairet, Mathieu Salanne

J Chem Phys· March 2022

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Solvation of anthraquinone and TEMPO redox-active species in acetonitrile using a polarizable force field.
Roxanne Berthin, Alessandra Serva, Kyle G Reeves, Esther Heid, Christian Schröder

J Chem Phys· August 2021

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A semiclassical Thomas-Fermi model to tune the metallicity of electrodes in molecular simulations.
Laura Scalfi, Thomas Dufils, Kyle G Reeves, Benjamin Rotenberg, Mathieu Salanne

J Chem Phys· November 2020

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A first-principles investigation of the structural and electrochemical properties of biredox ionic species in acetonitrile.
Kyle G Reeves, Alessandra Serva, Guillaume Jeanmairet, Mathieu Salanne

Phys Chem Chem Phys· May 2020

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A first-principles computational comparison of defect-free and disordered, fluorinated anatase TiO (001) interfaces with water.
Kyle G Reeves, Damien Dambournet, Christel Laberty-Robert, Rodolphe Vuilleumier, Mathieu Salanne

RSC Adv· February 2020

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Electronic Excitation Dynamics in Liquid Water under Proton Irradiation.
Kyle G Reeves, Yosuke Kanai

Sci Rep· January 2017

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Diffusion quantum Monte Carlo study of martensitic phase transition energetics: The case of phosphorene.
Kyle G Reeves, Yi Yao, Yosuke Kanai

J Chem Phys· September 2016

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Role of Surface Termination on Hot Electron Relaxation in Silicon Quantum Dots: A First-Principles Dynamics Simulation Study.
Kyle G Reeves, André Schleife, Alfredo A Correa, Yosuke Kanai

Nano Lett· October 2015

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Theoretical oxidation state analysis of Ru-(bpy)3: influence of water solvation and Hubbard correction in first-principles calculations.
Kyle G Reeves, Yosuke Kanai

J Chem Phys· July 2014

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