44 Publications (Page 2 of 2)
2018
A combined theoretical-experimental study of interactions between vanadium ions and Nafion membrane in all-vanadium redox flow batteries
Intan, Nadia N.Klyukin, KonstantinZimudzi, Tawanda J.Hickner, Michael A. and Alexandrov, Vitaly
Journal of Power Sources, vol. 373, pp. 150–160. | Journal Article
 
Computational Study of Surface Reactivity and Metal Dissolution in LixNi0.5Mn1.5O4-{upDelta
Klyukin, KonstantinIntan, 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, KonstantinTao, L LTsymbal, 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, VitalyIntan, 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, KonstantinRosso, 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, KonstantinRosso, 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, SunyhikKlyukin, KonstantinWakeham, Russell J.Rudd, Jennifer A.Lewis, Aled R.Alexander, ShirinCarla, FrancescoAlexandrov, 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, HaidongLee, DaesuKlyukin, KonstantinTao, LinglingWang, BoLee, HyungwooLee, JungwooPaudel, Tula R.Chen, Long-QingTsymbal, Evgeny Y.Alexandrov, VitalyEom, 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, ZhenKlyukin, 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, ZhenKlyukin, 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