43 Publications (Page 2 of 2)
2018
Computational Study of Surface Reactivity and Metal Dissolution in LixNi0.5Mn1.5O4-{upDelta
Klyukin, Konstantin⋅Intan, Nadia N and Alexandrov, Vitaly
ECS Meeting Abstracts, vol. MA2018-01, pp. 357–357. | Journal Article
 
Defect-Assisted Tunneling Electroresistance in Ferroelectric Tunnel Junctions
Klyukin, Konstantin⋅Tao, L L⋅Tsymbal, Evgeny Y and Alexandrov, Vitaly
Physical Review Letters. | Journal Article
 
First-principle modeling of hydrogen site solubility and diffusion in disordered Ti–V–Cr alloys
Bavrina, O.O.⋅Shelyapina, M.G.⋅Klyukin, K.A. and Fruchart, D.
International Journal of Hydrogen Energy, vol. 43, pp. 17338–17345. | Journal Article
 
First-Principles Modeling Study of Transition-Metal Dissolution from LiNi0.5Mn1.5O4 Spinel Surfaces
Alexandrov, Vitaly⋅Intan, Nadia N and Klyukin, Konstantin
ECS Meeting Abstracts, vol. MA2018-02, pp. 434–434. | Journal Article
 
Iron Dissolution from Goethite (\upalpha-FeOOH) Surfaces in Water by Ab Initio Enhanced Free Energy Simulations
Klyukin, Konstantin⋅Rosso, Kevin and Alexandrov, Vitaly
American Chemical Society (ACS)
 
Iron Dissolution from Goethite (\upalpha-FeOOH) Surfaces in Water by Ab Initio Enhanced Free-Energy Simulations
Klyukin, Konstantin⋅Rosso, Kevin M. and Alexandrov, Vitaly
The Journal of Physical Chemistry C, vol. 122, pp. 16086–16091. | Journal Article
 
Mechanism and Kinetics of Goethite Dissolution in Water By First-Principles Simulations
ECS Meeting Abstracts. | Journal Article
 
Poly-Amide Modified Copper Foam Electrodes for Enhanced Electrochemical Reduction of Carbon Dioxide
Ahn, Sunyhik⋅Klyukin, Konstantin⋅Wakeham, Russell J.⋅Rudd, Jennifer A.⋅Lewis, Aled R.⋅Alexander, Shirin⋅Carla, Francesco⋅Alexandrov, Vitaly and Andreoli, Enrico
ACS Catalysis, vol. 8, pp. 4132–4142. | Journal Article
 
Theoretical Insights into Oxidation States of Transition Metals at (001) and (111) LiNi0.5Mn1.5O4Spinel Surfaces
Intan, Nadia N.⋅Klyukin, Konstantin and Alexandrov, Vitaly
Journal of The Electrochemical Society, vol. 165, pp. A1099–A1103. | Journal Article
 
Tunneling Hot Spots in Ferroelectric SrTiO3
Lu, Haidong⋅Lee, Daesu⋅Klyukin, Konstantin⋅Tao, Lingling⋅Wang, Bo⋅Lee, Hyungwoo⋅Lee, Jungwoo⋅Paudel, Tula R.⋅Chen, Long-Qing⋅Tsymbal, Evgeny Y.⋅Alexandrov, Vitaly⋅Eom, Chang-Beom and Gruverman, Alexei
Nano Letters, vol. 18, pp. 491–497. | Journal Article
2017
CO2 Adsorption and Reactivity on Rutile TiO2(110) in Water: An Ab Initio Molecular Dynamics Study
Klyukin, Konstantin and Alexandrov, Vitaly
The Journal of Physical Chemistry C, vol. 121, pp. 10476–10483. | Journal Article
 
Effect of intrinsic point defects on ferroelectric polarization behavior of \mathrmSrTiO_3
Klyukin, Konstantin and Alexandrov, Vitaly
Phys. Rev. B, vol. 95, (no. 3), pp. 035301. | Journal Article
 
First-principles study of adsorption–desorption kinetics of aqueous V2\mathplus/V3\mathplus redox species on graphite in a vanadium redox flow battery
Jiang, Zhen⋅Klyukin, Konstantin and Alexandrov, Vitaly
Phys. Chem. Chem. Phys., vol. 19, pp. 14897–14901. | Journal Article
2016
Structure, hydrolysis, and diffusion of aqueous vanadium ions from Car-Parrinello molecular dynamics
Jiang, Zhen⋅Klyukin, Konstantin and Alexandrov, Vitaly
The Journal of Chemical Physics, vol. 145. | Journal Article
2015
DFT calculations of hydrogen diffusion and phase transformations in magnesium
Klyukin, K.⋅Shelyapina, M.G. and Fruchart, D.
Journal of Alloys and Compounds, vol. 644, pp. 371-377. | Journal Article
 
Hydrogen diffusion in metal-hydrogen systems via NMR and DFT
International Journal of Hydrogen Energy. | Journal Article
2013
Hydrogen induced phase transition in magnesium: An Ab initio study
Klyukin, K.⋅Shelyapina, M.G. and Fruchart, D.
Journal of Alloys and Compounds, vol. 580. | Journal Article
2011
Modelling of Mg/Ti and Mg/Nb thin films for hydrogen storage
Klyukin, K.⋅Shelyapina, M.G. and Fruchart, D.
2011