All Stories

  1. Mechanism for Site-Selective Hydroboration of C70 Fullerene with Borane by DFT-D3 Study

    Article • The Journal of Physical Chemistry A, October 2024, American Chemical Society (ACS)

    Prof. KeeHag Lee

  2. Electromechanical Characteristics by a Vertical Flip of C70 Fullerene Prolate Spheroid in a Single-Electron Transistor: Hybrid Density Functional Methods

    Article • Nanomaterials, November 2021, MDPI AG

    Prof. KeeHag Lee

  3. Snapshots of the Fragmentation for C70@Single-Walled Carbon Nanotube: Tight-Binding Molecular Dynamics Simulations

    Article • International Journal of Molecular Sciences, April 2021, MDPI AG

    Prof. KeeHag Lee

  4. Five Regioisomers of Dimethyl Dodecahedrane Derivatives: A Hybrid DFT B3LYP Study

    Article • Journal of Chemistry, January 2017, Hindawi Publishing Corporation

    Prof. KeeHag Lee

  5. Decomposition Patterns of Three C20 Isomer Clusters: Tight-binding Molecular Dynamics Simulation

    Article • Bulletin of the Korean Chemical Society, May 2016, Wiley

    Prof. KeeHag Lee

  6. Geometrical and Electronic Characteristics of AunO2–(n= 2–7)

    Article • The Journal of Physical Chemistry C, June 2015, American Chemical Society (ACS)

    Prof. KeeHag Lee

  7. Evaluating the Curie-Weiss Temperature of a Magnetic System Composed of Nonequivalent Magnetic Ions in Terms of Spin Exchange Constants

    Article • Bulletin of the Korean Chemical Society, May 2014, Korean Chemical Society

    Prof. KeeHag Lee

  8. Analysis of Nonclassical Fullerene C24Regioisomers Encapsulating H2O using Hybrid Density Functional Methods B3LYP and M06-2X

    Article • Bulletin of the Korean Chemical Society, March 2014, Korean Chemical Society

    Prof. KeeHag Lee

  9. Frontier Orbitals of Fifteen C20H17(OH)3Regioisomers: Hybrid DFT B3LYP Study

    Article • Bulletin of the Korean Chemical Society, August 2013, Korean Chemical Society

    Prof. KeeHag Lee

  10. Anisotropy of the Electrical Conductivity of the Fayalite, Fe2SiO4, Investigated by Spin Dimer Analysis

    Article • Bulletin of the Korean Chemical Society, February 2013, Korean Chemical Society

    Prof. KeeHag Lee

  11. DFT Study of the Effect of the Li20Coating Pattern on the Volume and Band Gap of C20Fullerene Cages

    Article • Bulletin of the Korean Chemical Society, February 2013, Korean Chemical Society

    Prof. KeeHag Lee

  12. Determination of Atomic Structures and Relative Stabilities of Diadduct Regioisomers of C20X2(X = H, F, Cl, Br, and OH) by the Hybrid Density-Functional B3LYP Method

    Article • Bulletin of the Korean Chemical Society, September 2011, Korean Chemical Society

    Prof. KeeHag Lee

  13. Full Geometry Optimizations of Bond-Stretch Isomers of C202+Fullerene Dication by the Hybrid Density Functional B3LYP Methods

    Article • Bulletin of the Korean Chemical Society, January 2011, Korean Chemical Society

    Prof. KeeHag Lee

  14. ChemInform Abstract: Similarities and Differences Between (C60)22- and (C59N)2 Conformers.

    Article • ChemInform, May 2010, Wiley

    Prof. KeeHag Lee

  15. Structure and Energetics of (C60)22+Conformers: Quantum Chemical Studies

    Article • Bulletin of the Korean Chemical Society, February 2010, Korean Chemical Society

    Prof. KeeHag Lee

  16. Density Functional Investigation of the Antiferromagnetic Ordering, Spin Orientation, and Ferroelectric Polarization of Rare-Earth Iron Borate TbFe3(BO3)4

    Article • Chemistry of Materials, June 2009, American Chemical Society (ACS)

    Prof. KeeHag Lee

  17. Symmetry-Dependent Strong Reduction of the Spin Exchange Interactions in Cs2CuCl4by the 6p Orbitals of Cs+Ions

    Article • Inorganic Chemistry, May 2009, American Chemical Society (ACS)

    Prof. KeeHag Lee

  18. AM1 molecular screening of novel porphyrin analogues as dye-sensitized solar cells

    Article • Solar Energy Materials and Solar Cells, November 2007, Elsevier

    Prof. KeeHag Lee

  19. Predicting Anisotropic Electrical Conductivities of a Magnetic Insulator on the Basis of Its Magnetic Properties

    Article • Chemistry of Materials, September 2007, American Chemical Society (ACS)

    Prof. KeeHag Lee

  20. Preferential Site of Attack on Fullerene Cations:  Frontier Orbitals and Rate Coefficients

    Article • The Journal of Physical Chemistry A, October 2006, American Chemical Society (ACS)

    Prof. KeeHag Lee

  21. Oxygen Interstitials in Superconducting La2CuO4:  Their Valence State and Role†

    Article • The Journal of Physical Chemistry A, January 2006, American Chemical Society (ACS)

    Prof. KeeHag Lee

  22. Investigation of the Scanning Tunneling Microscopy Image, the Stacking Pattern, and the Bias-Voltage-Dependent Structural Instability of 1,10‘-Phenanthroline Molecules Adsorbed on Au(111) in Terms of Electronic Structure Calculations

    Article • The Journal of Physical Chemistry B, August 2005, American Chemical Society (ACS)

    Prof. KeeHag Lee

  23. Molecular Orbital Studies for Na Chemisorption on the Ga-stabilized GaAs(100) Surface

    Article • Journal of the Korean Chemical Society, February 2005, Korean Chemical Society

    Prof. KeeHag Lee

  24. 1:1 and 2:1 Charge-Transfer Complexes between Aromatic Hydrocarbons and Dry Titanium Dioxide

    Article • Angewandte Chemie, January 2005, Wiley

    Prof. KeeHag Lee

  25. 1:1 and 2:1 Charge-Transfer Complexes between Aromatic Hydrocarbons and Dry Titanium Dioxide

    Article • Angewandte Chemie, January 2005, Wiley

    Prof. KeeHag Lee

  26. Structures and Energetics of Borafullerene Dimer Conformers

    Article • Synthetic Metals, April 2003, Elsevier

    Prof. KeeHag Lee

  27. Similarities and Differences between (C60)22-and (C59N)2Conformers

    Article • Journal of the American Chemical Society, November 2001, American Chemical Society (ACS)

    Prof. KeeHag Lee

  28. Angular distributions of C2 and CN formed by laser ablation of graphite in a nitrogen atmosphere

    Article • Applied Surface Science, July 2001, Elsevier

    Prof. KeeHag Lee

  29. Computing the relative gas-phase populations of C60 and C70: beyond the traditional δHf,298o scale

    Article • Journal of Molecular Graphics and Modelling, April 2001, Elsevier

    Prof. KeeHag Lee

  30. Structures and energetics of pentahaptofullerene metal complexes

    Article • Synthetic Metals, March 2001, Elsevier

    Prof. KeeHag Lee

  31. Structures and Energetics of Regioisomers of C60Dimer and Trimers

    Article • The Journal of Physical Chemistry B, August 2000, American Chemical Society (ACS)

    Prof. KeeHag Lee

  32. Interpretation of scanning probe microscope image of the structure of atomic vacancy on graphite: ab initio periodic Hartree–Fock calculations

    Article • Journal of Molecular Structure THEOCHEM, July 2000, Elsevier

    Prof. KeeHag Lee

  33. Atomic structure and chemical bonding of boro- and azafullerene dumb-bells

    Article • Journal of Physics and Chemistry of Solids, May 2000, Elsevier

    Prof. KeeHag Lee

  34. Dimer to Monomer Phase Transition in Alkali-Metal Fullerides: Magnetic Susceptibility Changes

    Article • Physical Review Letters, March 2000, American Physical Society (APS)

    Prof. KeeHag Lee

  35. Trimerization of C60

    Article • Synthetic Metals, June 1999, Elsevier

    Prof. KeeHag Lee

  36. Regioisomerism of the C60X2 (X=O, CH2, SiH2, GeH2)

    Article • Synthetic Metals, June 1999, Elsevier

    Prof. KeeHag Lee

  37. Hypothetical Buckminsterfullerenedithio-tetrathiafulvalene

    Article • Synthetic Metals, June 1999, Elsevier

    Prof. KeeHag Lee

  38. Do Carbon Nanotubes Spin When Bundled?

    Article • Journal of Materials Research, September 1998, Cambridge University Press

    Professor Young-Kyun Kwon, Prof. KeeHag Lee

  39. Ab Initio Periodic Hartree−Fock Calculations for Interpretation of the Scanning Tunneling Microscope (STM) Images of Graphite

    Article • The Journal of Physical Chemistry B, July 1998, American Chemical Society (ACS)

    Prof. KeeHag Lee

  40. A PM3 study on fullerene isoxazoline derivatives as nanoscale connectors

    Article • Synthetic Metals, February 1997, Elsevier

    Prof. KeeHag Lee

  41. Bond distortion and electronic state of C60 dimer by two electrons uptake

    Article • Synthetic Metals, February 1997, Elsevier

    Prof. KeeHag Lee

  42. MO analysis of regiochemistry of C60[Pt(PH3)2]2

    Article • Synthetic Metals, February 1997, Elsevier

    Prof. KeeHag Lee

  43. Tight-binding band calculations on electronic structure and properties of F-substituted YBCO

    Article • Solid State Communications, November 1996, Elsevier

    Prof. KeeHag Lee

  44. Relaxation of Excited States in C60

    Article • Communications in Theoretical Physics, July 1996, Institute of Physics Publishing

    Prof. KeeHag Lee

  45. Self-Trapping Process of Exciton in C60

    Article • Chinese Physics Letters, November 1995, Institute of Physics Publishing

    Prof. KeeHag Lee

  46. Pairing inC60: A Gutzwiller approach

    Article • August 1995, American Physical Society (APS)

    Prof. KeeHag Lee

  47. Electronic structure and properties of high-Tc substituted YBCO superconductors: III. Charged cluster models relating to high-Tc Cl-substituted YBCO superconductors

    Article • Synthetic Metals, April 1995, Elsevier

    Prof. KeeHag Lee

  48. Pairing energy of hole-doped C60

    Article • Physics Letters A, April 1995, Elsevier

    Prof. KeeHag Lee

  49. Third harmonic generation and electron correlation in MX complex

    Article • Synthetic Metals, April 1995, Elsevier

    Prof. KeeHag Lee

  50. Deformed lattice structure of C603−

    Article • Synthetic Metals, March 1995, Elsevier

    Prof. KeeHag Lee

  51. Theoretical analysis of C60 and its Pt-derivatives

    Article • Synthetic Metals, March 1995, Elsevier

    Prof. KeeHag Lee

  52. Electron interaction and energy gap of CDW in MX complex

    Article • Synthetic Metals, March 1995, Elsevier

    Prof. KeeHag Lee

  53. Dynamics of charge transfer and bond distortion in C60

    Article • Solid State Communications, February 1995, Elsevier

    Prof. KeeHag Lee

  54. The electronic stmcture of lattice vacancies on the STM image of a graphite surface

    Article • Surface Science, December 1994, Elsevier

    Prof. KeeHag Lee

  55. Deformed lattice structures of C/sub 60//sup 3-/

    Article • January 1994, Institute of Electrical & Electronics Engineers (IEEE)

    Prof. KeeHag Lee

  56. Electronic structure and properties of high-T/sub c/- substituted YBCO superconductors: II. charged model clusters relating to high-T/sub c/- C1-substituted YBCO suerconductors

    Article • January 1994, Institute of Electrical & Electronics Engineers (IEEE)

    Prof. KeeHag Lee

  57. Theoretical analysis of C/sub 60/ and its pt-derivative

    Article • January 1994, Institute of Electrical & Electronics Engineers (IEEE)

    Prof. KeeHag Lee

  58. Electron-phonon coupling on the ionic 60-atom carbon cluster buckminsterfullerene

    Article • Journal of Physics and Chemistry of Solids, May 1993, Elsevier

    Prof. KeeHag Lee

  59. Chemical bond and electronic structure in \123 and 124 superconductors

    Article • Physica C Superconductivity, December 1991, Elsevier

    Prof. KeeHag Lee

  60. Theoretical investigation on electronic structure and properties in the charged model clusters relating to highTe s-substituted YBCO superconductors

    Article • Physica C Superconductivity, December 1991, Elsevier

    Prof. KeeHag Lee

  61. The NMR chemical shift for a 5f1 system in an intermediate crystal field environment of octahedral symmetry

    Article • Journal of Magnetic Resonance (1969), April 1991, Elsevier

    Prof. KeeHag Lee

  62. Calculation of the NMR chemical shift for a 3d2 system in a strong crystal field of trigonal symmetry with a threefold axis of quantization

    Article • Journal of Magnetic Resonance (1969), July 1986, Elsevier

    Prof. KeeHag Lee