Donghwa Lee

Contact information:

Lawrence Livermore National Laboratory
7000 East Avenue, L-413
Livermore, CA 94550
phone: 925-579-4979
fax: 925-422-6594


  • Lawrence Livermore National Laboratory, Postdoctoral Research Staff: 2010-
  • Ph.D., M.A. in Materials Science and Engineering, The University of Florida, 2010, 2007
  • B.S. in Materials Science and Engineering, Korea University, 2004


• Mimicking zinc based carbonic anhydrase into carbon nanotube for efficient CO2 hydration
Photocatalytic conversion of CO2 into hydrocarbonic fuel at TiO2 surface
• Effect of hydrophobicity and surface morphology on diffusivity of water at silicon surface
• Exitonic effect on charge separation at heterojunction interface: Quantum Monte Carlo evaluation on quasi particle energy level alignment
• Physical origin of magnetic noise source on α-Al2O3 surface in superconducting qubit

Intrinsic defect cluster/domain wall interaction
• Thermodynamics and Kinetics at semiconductor surface

Recent publications:

  • Karl Börjesson, Dušan Ćoso, Victor Gray, Jeffrey C. Grossman, Jingqi Guan, Charles B. Harris, Norbert Hertkorn, Zongrui Hou, Yosuke Kanai, Donghwa Lee et al., “Exploring the Potential of Fulvalenedimetals as Platforms for Photo-Thermal Storage: Computations, Syntheses, Structures, Kinetics, and Catalysis”, Chem. Eur. J.; In press
  • Donghwa Lee, B. Mitchell, Y. Fujiwara, V. Dierolf, “Thermodynamics and Kinetics of Three Mg-H-VN complexes in Mg:GaN from Combined First-Principles Calculation and Experiment”, Phys. Rev. Lett., 112, 205501 (2014)
  • Donghwa Lee, Eric Schwegler, Yosuke Kanai, “Dependence of Water Dynamics on Molecular Adsorbates at Hydrophobic Surface: A First Principles Molecular Dynamics Study”, J. Phys. Chem. C, 118, 8508-8513 (2014)
  • Donghwa Lee, Jonathan DuBois, Vincenzo Lordi, “Identification of the local sources of paramagnetic noise in superconducting qubit devices fabricated on α-Al2O3 substrates using density-functional calculations”, Phys. Rev. Lett. 112, 017001 (2014). Selected as an editors’ suggestion for January 10, 2014 issue
  • Minki Hong, Donghwa Lee, Simon R. Phillpot and Susan B. Sinnott,” “A Mechanism for TiO2 Formation on Stepped TiN (001) from First-Principles Calculations”, J. Phys. Chem. C, 118, 384-388 (2014)
  • B. Mitchell, Donghwa Lee, D. Lee, Y. Fujiwara, V. Dierolf, “Vibrationally induced center reconfiguration in co-doped GaN:Eu, Mg epitaxial layers: local hydrogen migration vs. activation of non-radiative channels”, Appl. Phys. Lett. 103, 242105 (2013)
  • B. Mitchell, Donghwa Lee, D. Lee, A. Koizumi, Y. Fujiwara, V. Dierolf, “Electron-Beam-Induced Migration of Hydrogen in Mg-doped GaN using Eu as a Probe”, Phys. Rev. B. 88, 121202 (R) (2013)
  • Greg Stone, Donghwa Lee, Haixuan Xu, and Volkmar Dierolf, “Interaction between intrinsic defects and ferroelectric domain walls in lithium niobate”, Appl. Phys. Lett. 102, 042905 (2013)
  • Donghwa Lee, Yosuke Kanai, “Role of Four-Fold Coordinated Titanium and Quantum Confinement in CO2 Reduction at Titania Surface”, J. Am. Chem. Soc. 34, 20266 (2012)
  • Douglas Pleticha, Donghwa Lee, Susan B. Sinnott, Igor L. Bolotin, Michael W. Majeski, Luke Hanley, “Acetylene Ion-Enhanced Bonding of PbS Nanoparticles to Quaterthiophene in Thin Films”, The Journal of Physical Chemistry C 116, 21693-21698 (2012)
  • Harpham, M. R.; Nguyen, S. C.; Hou, Z.; Grossman, J. C.; Harris, C. B.; Mara, M. W.; Stickrath, A. B.; Kanai, Y.; Kolpak, A. M.; Donghwa Lee et al., “X-ray Transient Absorption and Picosecond IR Spectroscopy of Fulvalene(tetracarbonyl)diruthenium on Photoexcitation”, Angewandte Chemie International Edition 51, 7692–7696 (2012)
  • Donghwa Lee, and Yosuke Kanai, “Biomimetic Carbon Nanotube for Catalytic CO2 Hydrolysis: First-Principles Investigation on the Role of Oxidation State and Metal Substitution in Porphyrin”, The Journal of Physical Chemistry Letters 3, 1369–1373 (2012)
  • Cheng, Y.-T.; Shan, T.-R.; Devine, B.; Donghwa Lee; Liang, T.; Hinojosa, B. B.; Phillpot, S. R.; Asthagiri, A.; Sinnott, S. B. “Atomistic simulations of the adsorption and migration barriers of Cu adatoms on ZnO surfaces using COMB potentials”. Surface Science, 606, 1280-1288 (2012).
  • R. K. Behera, C. Lee, Donghwa Lee, A. N. Morozovska, S. B. Sinnott, A. Asthagiri, V. Gopalan, and S. R. Phillpot, “Structure and Energetics of 180° Domain Walls in PbTiO3 by Density Functional Theory”, J. Phys.: Condens. Matter 23 175902 (2011).
  • Donghwa Lee, H. Xu, V. Gopalan, V. Dierolf, and S. R. Phillpot, “Shape of Ferroelectric Domains in LiNbO3 and LiTaO3 from Defect/Domain-Wall Interactions”, Appl. Phys. Lett. 98, 092903 (2011).
  • H. Xu, Donghwa Lee, S. B. Sinnott, V. Gopalan, V. Dierolf and S. R. Phillpot, Interactions of Defects and Domain Walls in LiNbO3 – Insights from Simulation, IOP Conf. Ser.: Mater. Sci. Eng. 15 012003 (2010).
  • H. Xu, A. Chernatynskiy, Donghwa Lee, S. B. Sinnott, V. Gopalan, V. Dierolf, and S. R. Phillpot, “Stability and charge transfer levels of extrinsic defects in LiNbO3”, Phys. Rev. B 82, 184109 (2010).
  • A. Vasudevarao, A.N. Morozovska, S. Bhattacharyya, Donghwa Lee, S. Jesse, I. Grinberg, Y. Li, S. Choudhury, P. Wu, K. Seal, A.M. Rappe, S.V. Svechnikov, E.A. Eliseev, S. R. Phillpot, L.Q. Chen, V. Gopalan, and S.V. Kalinin, “Correlated polarization switching in the proximity of a 180 degrees domain wall”, Phys. Rev. B 82, 024111 (2010).
  • Donghwa Lee, H. Xu, V. Gopalan, V. Dierolf, and S. R. Phillpot, “Structure and Energetics of Domain Walls in LiNbO3”, Phys. Rev. B 82, 014104 (2010)
  • Bryce Devine, I. Jang, T. Kemper, Donghwa Lee, J. D. Gale, N. Iordanova, and S. B. Sinnott, “A Multilevel Computational Analysis of Surface Chemical Reactions Predicted for Fluorocarbon Polyatomic Deposition on Diamond”, J. Phys. Chem. C,114 (2010)
  • H. Xu , Donghwa Lee, S. B. Sinnott, V. Gopalan, V. Dierolf, and S. R. Phillpot, “Structure and diffusion of intrinsic defect complexes in LiNbO3 from density functional theory calculations”, J. Phys: Condens. Matter 22, 135002 (2010).
  • Donghwa Lee, R. K. Behera, P. Wu, H. Xu, S. B. Sinnott, S. R. Phillpot, L.-Q. Chen and V. Gopalan, “Mixed Bloch-like and Néel-like Character to 180° Ferroelectric Walls in Lithium Niobate”, Phys. Rev. B 80, 060102 (R) (2009). Selected for August 24, 2009 issue of Virtual Journal of Nanoscale Science & Technology.
  • H. Xu, Donghwa Lee, S. B. Sinnott, V. Gopalan, V. Dierolf, and S. R. Phillpot, “Er Defects in LiNbO3 from Density Functional Theory Combined with Thermodynamic Calculations”, Phys. Rev. B 80, 144104 (2009).
  • H. Xu, Donghwa Lee, J. He, S. B. Sinnott, V. Gopalan, V. Dierolf and S. R. Phillpot, “Stability of Intrinsic Defects and Defect Clusters in LiNbO3 from Density Functional Theory Calculations”, Phys. Rev. B 78, 174103 (2008).