Kevin Leung

Summary

Affiliation: Sandia National Laboratories
Country: USA

Publications

  1. ncbi request reprint Ab initio molecular dynamics study of glycine intramolecular proton transfer in water
    Kevin Leung
    Sandia National Laboratories, MS 1415 and 0310, Albuquerque, New Mexico 87185, USA
    J Chem Phys 122:184506. 2005
  2. doi request reprint Using atomic layer deposition to hinder solvent decomposition in lithium ion batteries: first-principles modeling and experimental studies
    Kevin Leung
    Sandia National Laboratories, MS 1415 and 0888, Albuquerque, New Mexico 87185, USA
    J Am Chem Soc 133:14741-54. 2011
  3. ncbi request reprint Ab initio molecular dynamics study of formate ion hydration
    Kevin Leung
    Sandia National Laboratories, MS 1415 and 0316, Albuquerque, New Mexico 87185, USA
    J Am Chem Soc 126:344-51. 2004
  4. doi request reprint Ab initio molecular dynamics simulations of the initial stages of solid-electrolyte interphase formation on lithium ion battery graphitic anodes
    Kevin Leung
    Surface and Interface Sciences Department, MS 1415, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA
    Phys Chem Chem Phys 12:6583-6. 2010
  5. ncbi request reprint Density functional theory and DFT+U study of transition metal porphines adsorbed on Au(111) surfaces and effects of applied electric fields
    Kevin Leung
    Sandia National Laboratories, MS 1415, 1110, 0310, 1411, and 1349, Albuquerque, New Mexico 87185, USA
    J Am Chem Soc 128:3659-68. 2006
  6. ncbi request reprint Salt permeation and exclusion in hydroxylated and functionalized silica pores
    Kevin Leung
    Sandia National Laboratories, MS 1415, 0310, and 1110, Albuquerque, New Mexico 87185, USA
    Phys Rev Lett 96:095504. 2006
  7. doi request reprint Elucidating the bimodal acid-base behavior of the water-silica interface from first principles
    Kevin Leung
    Sandia National Laboratories, MS 1415 and 1322, Albuquerque, New Mexico 87185, USA
    J Am Chem Soc 131:18358-65. 2009
  8. ncbi request reprint Ab initio molecular dynamics study of manganese porphine hydration and interaction with nitric oxide
    Kevin Leung
    Sandia National Laboratories, MS 1415 and 1349 Albuquerque, New Mexico 87185, USA
    J Chem Phys 126:024501. 2007
  9. ncbi request reprint Energies of ions in water and nanopores within density functional theory
    Kevin Leung
    Sandia National Laboratories, MS 1415, Albuquerque, New Mexico 87185, USA
    J Chem Phys 127:154722. 2007
  10. doi request reprint Predicting the voltage dependence of interfacial electrochemical processes at lithium-intercalated graphite edge planes
    Kevin Leung
    Sandia National Laboratories, MS 1415, Albuquerque, NM 87185, USA
    Phys Chem Chem Phys 17:1637-43. 2015

Collaborators

Detail Information

Publications20

  1. ncbi request reprint Ab initio molecular dynamics study of glycine intramolecular proton transfer in water
    Kevin Leung
    Sandia National Laboratories, MS 1415 and 0310, Albuquerque, New Mexico 87185, USA
    J Chem Phys 122:184506. 2005
    ..Finally, we identify the approximations inherent in our method and estimate the corresponding corrections to our reported thermodynamic predictions...
  2. doi request reprint Using atomic layer deposition to hinder solvent decomposition in lithium ion batteries: first-principles modeling and experimental studies
    Kevin Leung
    Sandia National Laboratories, MS 1415 and 0888, Albuquerque, New Mexico 87185, USA
    J Am Chem Soc 133:14741-54. 2011
    ..Microgravimetric measurements demonstrate that the ALD coating decreases electrolyte decomposition and corroborates the theoretical predictions...
  3. ncbi request reprint Ab initio molecular dynamics study of formate ion hydration
    Kevin Leung
    Sandia National Laboratories, MS 1415 and 0316, Albuquerque, New Mexico 87185, USA
    J Am Chem Soc 126:344-51. 2004
    ..The time dependence of the hydration numbers are examined, and Wannier function techniques are used to analyze electronic configurations along the molecular dynamics trajectory...
  4. doi request reprint Ab initio molecular dynamics simulations of the initial stages of solid-electrolyte interphase formation on lithium ion battery graphitic anodes
    Kevin Leung
    Surface and Interface Sciences Department, MS 1415, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA
    Phys Chem Chem Phys 12:6583-6. 2010
    ....
  5. ncbi request reprint Density functional theory and DFT+U study of transition metal porphines adsorbed on Au(111) surfaces and effects of applied electric fields
    Kevin Leung
    Sandia National Laboratories, MS 1415, 1110, 0310, 1411, and 1349, Albuquerque, New Mexico 87185, USA
    J Am Chem Soc 128:3659-68. 2006
    ..1 A changes in the Mn-nitrogen distances within the porphine macrocycle. We conjecture that this DFT+U approach may be a useful general method for modeling first-row transition metal ion complexes in a condensed-matter setting...
  6. ncbi request reprint Salt permeation and exclusion in hydroxylated and functionalized silica pores
    Kevin Leung
    Sandia National Laboratories, MS 1415, 0310, and 1110, Albuquerque, New Mexico 87185, USA
    Phys Rev Lett 96:095504. 2006
    ..Pores lined with NH3+ have the reverse surface charge polarity. Finally, studies of ions in carbon nanotubes suggest that hydration of Cl- is more strongly frustrated by pure confinement effects than Na+...
  7. doi request reprint Elucidating the bimodal acid-base behavior of the water-silica interface from first principles
    Kevin Leung
    Sandia National Laboratories, MS 1415 and 1322, Albuquerque, New Mexico 87185, USA
    J Am Chem Soc 131:18358-65. 2009
    ..5 silanol groups may be found in locally strained or defected regions with sparse silanol coverage. In the process, irreversible ring-opening reactions of strained silica trimer rings in contact with liquid water are observed...
  8. ncbi request reprint Ab initio molecular dynamics study of manganese porphine hydration and interaction with nitric oxide
    Kevin Leung
    Sandia National Laboratories, MS 1415 and 1349 Albuquerque, New Mexico 87185, USA
    J Chem Phys 126:024501. 2007
    ..The residence times of these water molecules exceed 15 ps. The DFT+U method correctly predicts that water displaces NO from Mn(III)P-NO, but yields an ambiguous spin state for the MnP(II)-NO complex...
  9. ncbi request reprint Energies of ions in water and nanopores within density functional theory
    Kevin Leung
    Sandia National Laboratories, MS 1415, Albuquerque, New Mexico 87185, USA
    J Chem Phys 127:154722. 2007
    ....
  10. doi request reprint Predicting the voltage dependence of interfacial electrochemical processes at lithium-intercalated graphite edge planes
    Kevin Leung
    Sandia National Laboratories, MS 1415, Albuquerque, NM 87185, USA
    Phys Chem Chem Phys 17:1637-43. 2015
    ..We demonstrate that excess electrons reside in localized states-in-the-gap in the organic carbonate liquid region, which is not semiconductor-like (band-state-like) as widely assumed in the literature. ..
  11. doi request reprint Hydration structures of U(III) and U(IV) ions from ab initio molecular dynamics simulations
    Kevin Leung
    Sandia National Laboratories, MS 1415, Albuquerque, New Mexico 87185, USA
    J Chem Phys 137:074502. 2012
    ..This suggests that it may be useful to include the effect of possible hydrolysis in future interpretation of experiments, especially when the experimental pH is close to the reported hydrolysis equilibrium constant value...
  12. doi request reprint Predicting the acidity constant of a goethite hydroxyl group from first principles
    Kevin Leung
    Sandia National Laboratories, MS 1415 and 0754, Albuquerque, NM 87185, USA
    J Phys Condens Matter 24:124105. 2012
    ..We also highlight the importance of an electronic structure method that can accurately predict transition metal ion properties for goethite pK(a) calculations...
  13. doi request reprint Ion-dipole interactions are asymptotically unscreened by water in dipolar nanopores, yielding patterned ion distributions
    Kevin Leung
    Sandia National Laboratories, MS 1415, Albuquerque, New Mexico 87185, USA
    J Am Chem Soc 130:1808-9. 2008
  14. ncbi request reprint Ab initio molecular dynamics study of carbon dioxide and bicarbonate hydration and the nucleophilic attack of hydroxide on CO2
    Kevin Leung
    Sandia National Laboratories, MS 1415, Albuquerque, New Mexico 87185, USA
    J Phys Chem B 111:4453-9. 2007
    ..Our predictions are in good agreement with experiments. The hydration structures along the reaction coordinate, which give rise to a predicted 9.7 kcal/mol standard state free energy barrier, are further analyzed...
  15. pmc Ab initio molecular dynamics calculations of ion hydration free energies
    Kevin Leung
    Department of Surface and Interface Sciences, MS 1415, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA
    J Chem Phys 130:204507. 2009
    ..The predictions for this reaction suggest that existing estimates of DeltaG(hyd) for unstable radiolysis intermediates such as Ni(+) may need to be extensively revised...
  16. ncbi request reprint Ab initio molecular dynamics study of the hydration of the formohydroxamate anion
    Kevin Leung
    Sandia National Laboratories, MS 1415, Albuquerque, NM 87185, United States
    Biophys Chem 124:222-8. 2006
    ....
  17. doi request reprint Cobalt-porphyrin catalyzed electrochemical reduction of carbon dioxide in water. 2. Mechanism from first principles
    Kevin Leung
    MS 1415, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA
    J Phys Chem A 114:10174-84. 2010
    ..The variation in cobalt ion charge and spin states during bond breaking, DFT+U treatment of cobalt 3d orbitals, and the need for computing electrochemical potentials are emphasized...
  18. doi request reprint Cobalt-porphyrin catalyzed electrochemical reduction of carbon dioxide in water. 1. A density functional study of intermediates
    Ida M B Nielsen
    Sandia National Laboratories, MS 9158, Livermore, California 94551, USA
    J Phys Chem A 114:10166-73. 2010
    ..Finally, the reaction energy for the binding of carbon dioxide to the cobalt porphine cation is determined in the gas phase and in solution...
  19. ncbi request reprint Ab initio rigid water: effect on water structure, ion hydration, and thermodynamics
    Kevin Leung
    Sandia National Laboratories, MS 1415 and 0310, Albuquerque, NM 87185, USA
    Phys Chem Chem Phys 8:2153-62. 2006
    ..We examine the hydration structures of potassium, chloride, and formate ions in one rigid PBE water model. The results are in reasonable agreement with unconstrained AIMD simulations...
  20. ncbi request reprint Generating compact classifier systems using a simple artificial immune system
    Kevin Leung
    School of Business Information Technology, RMIT University, Melbourne, VIC 3000, Australia
    IEEE Trans Syst Man Cybern B Cybern 37:1344-56. 2007
    ..The classifier was tested on seven benchmark data sets using different classification techniques and was found to be very competitive when compared to other classifiers...