Publications


Publications


  1. Jiang Z., Klyukin K., Miller K. and Alexandrov V. “Mechanistic Theoretical Investigation of Self-Discharge Reactions in a Vanadium Redox Flow Battery.” (submitted)
  2. Klyukin K., Tao L. L., Tsymbal E. Y. and Alexandrov V. “Defect-Assisted Tunneling Electroresistance in Ferroelectric Tunnel Junctions.”
    Physical Review Letters 121, 056601–056606 (2018) - Cover Page
  3. Klyukin K., Rosso K. M. and Alexandrov V. “Iron Dissolution from Goethite (α-FeOOH) Surfaces in Water by Ab Initio Enhanced Free Energy Simulations.”
    Journal of Physical Chemistry C 122, 16086–16091 (2018)
  4. Jiang Z., Klyukin K. and Alexandrov V. “Ab Initio Metadynamics Study of VO2+/VO2+ Redox Reaction Mechanism at the Graphite Edge-Water Interface.”
    ACS Appl. Mater. Interfaces 10 (24), 20621–20626 (2018)
  5. Intan N., Klyukin K. and Alexandrov V. “Theoretical Insights into Oxidation States of Transition Metals at (001) and (111) LiNi0.5Mn1.5O4 Spinel Surfaces.”
    Journal of The Electrochemical Society 165 (5), A1099–A1103 (2018)
  6. Ahn S., Klyukin K., Wakeham R.J., Lewis A.R., Alexander S., Carla F., Alexandrov V. and Andreoli E. “Poly-amide Modified Copper Foam Electrodes for Enhanced Electrochemical Reduction of Carbon Dioxide.”
    ACS Catalysis 8, 4132–4142 (2018)
  7. Lu H., Lee D., Klyukin K., Tao L.L., Wang B., Lee H., Paudel T.R., Chen L.-Q., Tsymbal E.Y., Alexandrov V., Eom C.-B. and Gruverman A. “Tunneling Hot Spots in Ferroelectric SrTiO3.”
    Nano Letters 18, 491–497 (2018)
  8. Intan N., Klyukin K., Zimudzi T., Hickner M. and Alexandrov V. “A Combined Theoretical-Experimental Study of Interactions between Vanadium Ions and Nafion Membrane in All-Vanadium Redox Flow Batteries.”
    Journal of Power Sources 373, 150-160 (2018)
  9. Jiang Z., Klyukin K. and Alexandrov V. “First-Principles Study of Adsorption-Desorption Kinetics of Aqueous V2+/V3+ Redox Species on Graphite in a Vanadium Redox Flow Battery.”
    Physical Chemistry Chemical Physics (Communication) 19, 14897-14901 (2017) - 2017 PCCP HOT Article
  10. Klyukin K. and Alexandrov V. “CO2 Adsorption and Reactivity on Rutile TiO2(110) in Water: An Ab Initio Molecular Dynamics Study.”
    Journal of Physical Chemistry C 121, 10476–10483 (2017)
  11. Klyukin K. and Alexandrov V. “Effect of Intrinsic Point Defects on Ferroelectric Polarization Behavior of SrTiO3.”
    Physical Review B 95, 035301-035308 (2017)
  12. Alexandrov V., Sushko M., Schreiber D., Bruemmer S. and Rosso K. “Adsorption and Diffusion of Atomic Oxygen and Sulfur at Pristine and Doped Ni Surfaces with Implications for Stress Corrosion Cracking.”
    Corrosion Science 113, 26-30 (2016)
  13. Jiang Z., Klyukin K. and Alexandrov V. “Structure, Hydrolysis and Diffusion of Aqueous Vanadium Ions from Car-Parrinello Molecular Dynamics.”
    Journal of Chemical Physics 145, 114303-114311 (2016) - Editors' Choice
  14. Prior to UNL:
  15. Sushko M. L., Alexandrov V., Schreiber D. K., Rosso K. M. and Bruemmer S. M. “Multiscale Model of Metal Alloy Oxidation at Grain Boundaries.”
    Journal of Chemical Physics
    142, 214114-214121 (2015)
  16. Alexandrov V. and Rosso K. M. “Ab Initio Modeling of Fe(II) Adsorption and Interfacial Electron Transfer at Goethite (α-FeOOH) Surfaces.”
    Physical Chemistry Chemical Physics
    17, 14518-14531 (2015)
  17. Alexandrov V., Sushko M., Schreiber D., Bruemmer S., and Rosso K. M. “Ab Initio Modeling of Bulk and Intragranular Diffusion in Ni Alloys.”
    Journal of Physical Chemistry Letters 6, 1618-1623 (2015)
  18. Solomon J. M., Alexandrov V., Sadigh B., Navrotsky A. and Asta M. “Computational Study of the Energetics and Defect-Clustering Tendencies for Y and La-doped UO2.”
    Acta Materialia 78, 282-289 (2014)
  19. Alexandrov V. and Rosso K. M. “Electron Transport in Pure and Substituted Iron Oxyhydroxides by Small Polaron Migration.”
    Journal of Chemical Physics 140, 234701-234709 (2014)
  20. Alexandrov V., Grønbech-Jensen N., Navrotsky A., and Asta M. “Theoretical Study of Mixing Energetics in Homovalent Fluorite-Structured Oxide Solid Solutions.”
    Journal of Nuclear Materials 444, 292-297 (2014)
  21. Alexandrov V. and Rosso K. M. “Insights into the Mechanism of Fe(II) Adsorption and Oxidation at Fe-Clay Mineral Surfaces from First-Principles Calculations.”
    Journal of Physical Chemistry C 117, 22880-22886 (2013)
  22. Alexandrov V., Neumann A., Scherer M., and Rosso K. M. “Electron Exchange and Conduction in Nontronite from First-Principles.”
    Journal of Physical Chemistry C 117, 2032-2040 (2013)
  23. Alexandrov V., Shvareva T. Y., Hayun S., Asta M., and Navrotsky A. “Actinide Dioxides in Water: Interactions at the Interface.”
    Journal of Physical Chemistry Letters 2, 3130-3134 (2011)
  24. Shvareva T. Y., Alexandrov V., Asta M., and Navrotsky A. “Energetics of Mixing in ThO2-CeO2 Fluorite Solid Solutions.”
    Journal of Nuclear Materials 419, 72-75 (2011)
  25. Alexandrov V., Piskunov S., Zhukovskii Yu., Kotomin E., and Maier J. “First-Principles Modeling of Oxygen Interaction with SrTiO3 (001) Surface: Comparative Density-Functional LCAO and Plane-Wave Study.”
    Integrated Ferroelectrics 123, 10-17 (2011)
  26. Kotomin E., Alexandrov V., Gryaznov D., Evarestov R.A., and Maier J. "Confinement Effects for Ionic Carriers in SrTiO3 Ultrathin Films: First-Principles Calculations of Oxygen Vacancies."
    Physical Chemistry Chemical Physics (Communication) 13, 923-926 (2011)
  27. Alexandrov V., Grønbech-Jensen N., Navrotsky A., and Asta M. "First-Principles Computational Study of Defect Clustering in Solid Solutions of ThO2 with Trivalent Oxides."
    Physical Review B 82, 174115 (2010)
  28. Alexandrov V., Kotomin E.A., Maier J., and Evarestov R.A. "First-Principles Study of Bulk and Surface Oxygen Vacancies in SrTiO3 Crystal."
    European Physical Journal B 72, 53-57 (2009)
  29. Alexandrov V., Kotomin E.A., Maier J., and Evarestov R.A. "Ab Initio Modeling of Spin and Charge Ordering and Lattice Dynamics in CaFeO3 Crystals."
    Journal of Chemical Physics 129, 214704 (2008)
  30. Alexandrov V., Maier J., and Evarestov R.A. "Ab Initio Study of SrFexTi1-xO3: Jahn-Teller Distortion and Electronic Structure."
    Physical Review B 77, 075111 (2008)
  31. Alexandrov V., Evarestov R.A., Kotomin E.A., and Maier J. "Ab Initio Study of Bulk and Surface Iron Defects in SrTiO3."
    Journal of Physics: Conference Series 72, 53 (2008)
  32. Evarestov R.A., Bandura A.V., and Alexandrov V. "Adsorption of Water on (001) Surface of SrTiO3 and SrZrO3 Cubic Perovskites: Hybrid HF-DFT LCAO Calculations."
    Surface Science 72, 1844 (2007)
  33. Evarestov R.A., Bandura A.V., and Alexandrov V. "Hybrid HF-DFT Comparative Study of SrZrO3 and SrTiO3 (001) Surface Properties."
    Physica Status Solidi (b) 243, 2756-2763 (2006)
  34. Evarestov R.A., Tupitsyn I.I., Bandura A.V., and Alexandrov V. "Ab Initio Calculations and Analysis of Chemical Bonding in SrTiO3 and SrZrO3 Cubic Crystals."
    International Journal of Quantum Chemistry 106, 2191 (2006)
  35. Evarestov R.A., Bandura A.V., and Alexandrov V. "Calculations of the Electronic Structure of Crystalline SrZrO3 in the Framework of the Density-Functional Theory in the LCAO Approximation."
    Physics of the Solid State 47, 2248-2256 (2005)
  36. Evarestov R.A., Bandura A.V., Alexandrov V., and Kotomin E.A. "DFT LCAO and Plane Wave Calculations of SrZrO3."
    Physica Status Solidi (Rapid Research Letter) 242, R11-R13 (2005)