Late Update: February 5, 2004

Ph. D. Dissertation
A Theoretical Study on Electronic Structures of Metal Oxyhalides, their Intercalation Compounds and Vanadium Carbide Films


M. S. Thesis
A perturbation Approach to Adsorbate-Substrate System


Publications
  1. Sang-Woo Joo, Wan-Joong Kim, Wan Soo Yun, Sungu Hwang, and Insung S. Choi
    "Binding of Aromatic Isocyanides on Gold Nanoparticle Surfaces Investigated by Surface-Enhanced Raman Scattering "
    Applied Spectrosc. 58 (2) 218-223 (2003) (February, 2004)

  2. Bum Suk Zhao, Sung Hyup Lee, Hoi Sung Chung, Sungu Hwang, Wee Kyung Kang, Bretislav Friedrich, and Doo Soo Chung
    "Separation of a benzene and nitric oxide mixture by a molecule prism "
    J. Chem. Phys. 119 (17) 8905-8909 (2003) (November 1, 2003)

  3. Kwan Hee Lee, Dong Hoon Lee, Sungu Hwang, One Sun Lee, Doo Soo Chung, and Jong-In Hong
    "Bowl-Shaped C3-Symmetric Receptor with Concave Phosphine Oxide with a Remarkable Selectivity for Asparagine Derivatives "
    Org. Lett. 5, 1431-1433 (2003) (May 2, 2003)

  4. Insook Park, Yun Hee Jang, Sungu Hwang, and Doo Soo Chung
    "Poisson-Boltzmann Continuum Solvation Models for Nonaqueous Solvents 1. 1-Octanol"
    Chem. Lett. 32, 326-327 (2003) (Apr. 5, 2003)

  5. Yun Hee Jang, William A. Goddard III, Katherine T. Noyes, Lawrence C. Sowers, Sungu Hwang, Doo Soo Chung
    "pKa Values of Guanine in Water: Density functional theory calculations combined with Poisson-Boltzmann Continuum-solvation model"
    J. Phys. Chem. B. 107, 344-357 (2003) (Jan. 9, 2003)

  6. Sungu Hwang, Doo Soo Chung
    "Density Functional Studies on the Solvation Free Energy of the Proton in Methanol"
    Chem. Lett. 1220-1221 (2002) (Dec. 5, 2002)

  7. Yun Hee Jang, X. Y. Chang, M. Blanco, Sungu Hwang, Y. Tang, P. Shuler and William A. Goddard III
    "The MSXX Force Field for Barium Sulfate-Water Interface"
    J. Phys. Chem. B, 106 (38), 9951-9966 (2002) (Sep. 26, 2002).

  8. One-Sun Lee, Sungu Hwang, Doo Soo Chung
    "Comparison of Computational Methods for Enthalpic and Entropic Contributions in the Enantiomeric discrimination of dimethyldiketopyridino-18-crown-6 ether"
    Chem. Lett. 942-943 (2002) (Sep. 5, 2002).

  9. Yun Hee Jang, William A. Goddard III, Katherine T. Noyes, Lawrence C. Sowers, Sungu Hwang, Doo Soo Chung
    "First Principles Calculations of the Tautomers and pKa values of 8-Oxoguanine: Implications for Mutagenicity and Repair"
    Chem. Res. Toxicol. 15 (8), 1023-1035 (2002) (Aug 19, 2002).

  10. Hwimin Seo, Si-Geun Lee, Dong Mok Shin, Bog Ki Hong, Sungu Hwang, Doo Soo Chung, and Young Keun Chung
    "Studies on the Chemistry of Manganese Tricarbonyl Cations of Phenol and Cresols"
    Organometallics 21 (16), 3417-3425 (2002) (Aug 5, 2002).

  11. Yun Hee Jang, Sungu Hwang and Doo Soo Chung
    "Tautomeric Equilibrium of Fluorescein in Solution: Ab Initio Calculations"
    Chem. Lett. 1316-1317 (2001) (Dec. 5, 2001)

  12. Sungu Hwang, Yun Hee Jang, and Doo Soo Chung
    "Ab Initio Studies on the Relative Stability of Neutral and Ionic Forms of Acetic Acid/Methylamine Complex and b-Alanine in Various Solvents"
    Chem. Lett. 1182-1183 (2001) (Nov. 5, 2001)

  13. Sungu Hwang, Mario Blanco, and William A. Goddard III
    "Atomistic Simulations of Corrosion Inhibitors Adsorbed on Calcite Surfaces I. Forcefield Parameters for Calcite"
    J. Phys. Chem. B 105 (44), 10746-10752 (2001) (Nov. 8, 2001)

  14. Sungu Hwang, Mario Blanco, Ersan Demiralp, Tahir Cagin, and William A. Goddard III
    "The MS-Q Force Field for Clay Minerals: Application to Oil Production"
    J. Phys. Chem. B 105 (19), 4122-4127 (2001) (May 17, 2001)

  15. Hoisung Chung, Bum Suk Zhao, Sung Hyup Lee, Keunchang Cho, Sungu Hwang, Sang Hee Shim, Soon Mi Lee, Wee Kyoung Kang, and Doo Soo Chung
    "Molecular Lens Applied to Benzene and Carbon Disulfide Molecular Beams"
    J. Chem. Phys. 114 (19), 8293-8302 (2001) (May 15, 2001)

  16. Bum Suk Zhao, Hoisung Chung, Keunchang Cho, Sung Hyup Lee, Sungu Hwang, Jongwan Yu, Y. H. Ahn, J. Y. Sohn, D. S. Kim, Wee Kyoung Kang, and Doo Soo Chung
    "Molecular Lens of the Nonresonant Dipole Force"
    Phys. Rev. Lett. 85 (13), 2705-2708 (2000) (September 25, 2000)

  17. Sungu Hwang, One-Sun Lee, and Doo Soo Chung,
    "Free Energy Pertubation Studies on Enantiomeric Discrimination of Pyridino-18-Crown-6 Ethers"
    Chem. Lett. 1002-1003 (2000) (September 5, 2000)
    [ Abstract | Full Text]

  18. Sungu Hwang, Kwan Hee Lee, Gean Ha Ryu, Yun Hee Jang, Sang Bok Lee, Woo Young Lee, Jong-In Hong and Doo Soo Chung,
    "Relative Binding Affinities of Alkali Metal Cations to [18]Starand in Methanol: Computational and Experimental Studies"
    J. Org. Chem. 65 (2) , 536-542 (2000) (January 28, 2000)

  19. One-Sun Lee, Sungu Hwang, and Doo Soo Chung,
    "Free Energy Perturbation and Molecular Dynamics Simulation Studies on the Enantiomeric Discrimination of Amines by Dimethyldiketopyridino-18-Crown-6"
    Supramol. Chem. 12 (3), 255-272 (2000)

  20. Sungu Hwang, Gean Ha Ryu, Yun Hee Jang, and Doo Soo Chung,
    "On the Isomerism between [1n]ketonand and [1n]starand"
    Bull. Korean Chem. Soc. 20, 1238-1240 (1999) (Oct. 20, 1999)
    [ Abstract | Full Text ]

  21. Sungu Hwang, Yun Hee Jang, Gean Ha Ryu, and Doo Soo Chung
    "Alkali Metal Cation Selectivity of [17]Ketonand in Methanol: Free Energy Perturbation and Molecular Dynamics Simulation Studies"
    Bull. Korean Chem. Soc. 20, 1129-1135 (1999) (Oct. 20, 1999)
    [ Abstract | Full Text ]

  22. Sungu Hwang, Gean Ha Ryu, Kwan Hee Lee, Jong-In Hong, and Doo Soo Chung,
    "Orthocyclophanes 7. [14]ketonand: Unexpected Formation and its Rationalizaton by Calculation"
    Bull. Kor. Chem. Soc. 19, 406-408 (1998) (April 20, 1998)
    [ Abstract | Full Text ]

  23. Sang Bok Lee, Sungu Hwang, Doo Soo Chung, Hoseop Yun and Jong-In Hong,
    "Guest-Induced Reorganization of a Self-Assembled Pd(II) Complex"
    Tetrahedron Letters, 39, 873-876 (1998) (Feb. 19, 1998)
    [ Abstract | Full Text ]

  24. Sang Bok Lee, Sungu Hwang, Doo Soo Chung, Jong-In Hong,
    "Li+ Selective Encapsulation through the Intramolecular Hydrogen-Bonding Gate"
    Tetrahedron Letters, 38, 8713-8716 (1997) (Dec. 15, 1997)
    [ Abstract | Full Text ]

  25. Sungu Hwang, Jong Myong Lee, and Il Cheol Jeon,
    "Electronic Structures of a Macrocyclic Fulleropyrrolidine"
    Bull. Korean Chem. Soc., 17, 1112-1117 (1996) (Dec. 20, 1996)
    [ Abstract | Full Text ]

  26. Keun Woo Lee, Soon Young Kwon, Sungu Hwang, Jae-Uk Lee, and Hojing Kim,
    "Quantitative Structure-Activity Relationships(QSAR) Study on C-7 Substituted Quinolone"
    Bull. Korean Chem. Soc., 17, 147-152 (1996) (Feb. 20, 1996)
    [ Abstract | Full Text ]

  27. Yun Hee Jang, Sungu Hwang, and Hojing Kim,
    "C-H Bond Activation of Formate on Clean and K-covered Ru(001): A Theoretical Study"
    Surface Sci., 340, 245-257 (1995) (Oct. 20, 1995)
    [ Abstract | Full Text ]

  28. Sang-Ho Kim, Jun-Kun Kang, Sungu Hwang, and Hojing Kim,
    "A Theoretical Study on the Electronic Structures of MOCl (M=Ti, V, and Fe) and Their Relationship with Physical Properties"
    Bull. Korean Chem. Soc., 16, 299-304 (1995) (April 20, 1995)
    [ Abstract | Full Text ]

  29. Sungu Hwang, and Hojing Kim,
    "A Theoretical Study on 5-Lipoxygenase Inhibitors with a Transition State Analogue Approach"
    Korean J. Med. Chem., 3, 93-101 (1993) (Dec. 20, 1993)

  30. Sungu Hwang, and Hojing Kim,
    "1,4-dihydropyridine Calcium Channel Antagonist: A Quantitative Electronic Structure-Activity Relationship Approach"
    Korean J. Med. Chem., 2, 103-106 (1992) (Dec. 20, 1992)

  31. Sungu Hwang, Yun Hee Jang, and Hojing Kim,
    "The Electronic Structure of Methanethiol Adsorbed on Silver Surface : An Extended Huckel Study"
    Bull. Korean Chem. Soc. 12, 635-643 (1991) (Dec. 20, 1991)
    [ Abstract | Full Text ]

    In preparation

  32. Sang-Woo Joo, Wan-Joong Kim, Wan Soo Yun, Sungu Hwang, and Insung S. Choi
    "Binding of Aromatic Isocyanides on Gold Nanoparticle Surfaces Investigated by Surface-Enhanced Raman Scattering"
    Accepted for publication, Applied Spectroscopy

  33. Yun Hee Jang, Sungu Hwang, Yong-Hoon Kim, Seung Soon Jang and William A. Goddard III
    "Density Functional Theory Studies of the [2]Rotaxane Component of the Stoddart-Heath Molecular Switch"
    submitted to J. Am. Chem. Soc.

  34. Yun Hee Jang, Sungu Hwang, and Doo Soo Chung
    "Density Functional Theory Calculation of Site-specific Acid Dissociation Constants of Purine Nucleobases"
    submitted to Org. Biomolecul. Chem. (October 14, 2002)


Proceedings
  1. Sungu Hwang, Yun Hee Jang and Doo Soo Chung,
    "Density functional theroy calculation on the pKa values of pyridine, imidazole and pyrazole derivatives"
    92nd Annual Meeting of Korean Chemical Society, October 16-17, Busan (2003)

  2. Sungu Hwang and Doo Soo Chung,
    "Solvation Free Energy of the Proton in Methanol: A density functional study"
    91st Annual Meeting of Korean Chemical Society, April 18-19, Seoul (2003)

  3. Sungu Hwang and Doo Soo Chung,
    "Density Functional Studies on the Solvation Free Energy of the Proton in Methanol"
    225th ACS National Meeting, March 23-27, (2003)

  4. Yun Hee Jang, Sungu Hwang and Doo Soo Chung,
    "DFT Calculation on the Tautomeric Equilibrium of Fluorescein in Solution"
    225th ACS National Meeting, March 23-27, (2003)

  5. In Sook Park, Yun Hee Jang, Sungu Hwang and Doo Soo Chung,
    "Improved Implicit Solvation Model for Nonaqueous Solvents"
    223rd ACS National Meeting, April 7, (2002)

  6. Sungu Hwang, Yun Hee Jang and Doo Soo Chung,
    "An ab Initio Study of the Carboxylic Acid/Alkylamine complex: Relative Stability between Neutral and Ionic Pairs"
    88th Annual Meeting of Korean Chemical Society, October 19-20, Pusan (2001)

  7. Yun Hee Jang, Sungu Hwang and Doo Soo Chung,
    "Tautomeric and Protolytic Equilibria of Normal and Damaged DNA Bases: Ab Initio Calculations"
    88th Annual Meeting of Korean Chemical Society, October 19-20, Pusan (2001)

  8. In Sook Park, Yun Hee Jang, Sungu Hwang and Doo Soo Chung,
    "Improved Implicit Solvation Model for Nonaqueous Solvents"
    88th Annual Meeting of Korean Chemical Society, October 19-20, Pusan (2001)

  9. Bum Suk Zhao, Sungu Hyup Lee, Hoi Sung Chung, Sungu Hwang, Wee Kyoung Kang and Doo Soo Chung,
    "Separation of Neutral Molecules by the Dipole Force of a Focused Nonresonant Laser Pulse"
    PITTCON 2001, March 4 - 9, New Orleans, LA, USA (2001)

  10. In Suk Park, Sungu Hwang, and Doo Soo Chung,
    "Contribution of the Unprotonated Forms to the Binding Constants of Amines to Crown Ether"
    86th Annual Meeting of Korean Chemical Society, October 20-21, Jinju (2000)

  11. Bum Suk Zhao, Hoi Sung Chung, Sung Hyup Lee, Sungu Hwang, Wee Kyoung Kang and Doo Soo Chung,
    "Separation of Neutral Molecules by the Dipole Force of a Focused Nonresonant Laser Pulse"
    86th Annual Meeting of Korean Chemical Society, October 20-21, Jinju (2000)

  12. Doo Soo Chung, Hoisung Chung, Bum Suk Zhao, Sung Hyup Lee, Sungu Hwang, Keunchang Cho, Sang Hee Shim, Soon Mi Lim, Jongwan Yu, and Wee Kyoung Kang,
    "Application of a Molecular Lens Formed by Focusing an IR Laser Pulse to Benzene and CS2 Molecular Beams"
    220th ACS National Meeting August 20-24, Washington, DC (2000)

  13. Bum Suk Zhao, Hoi Sung Chung, Sung Hyup Lee, Sungu Hwang, Wee Kyoung Kang and Doo Soo Chung,
    "Experimental Tracing of Molecular Lens"
    85th Annual Meeting of Korean Chemical Society, April 21-22, Seoul (2000)

  14. Goddard WA, Blanco M, Jang YH, Meulbroek P, Zhou YH, Diallo M, Hwang S, Tang YC
    "MSC/Caltech collaborations with industry on petroleum technologies."
    219th ACS National Meeting March 26-30, San Fransisco, CA (2000)

  15. Goddard WA, Cagin T, Demiralp E, Zhou YH, Heifets E, Dasgupta S, Hwang S, Blanco M, Tsai BL, Qi Y
    "MSC/Caltech collaborations with industry on materials and polymer technologies."
    219th ACS National Meeting March 26-30, San Fransisco, CA (2000)

  16. One-Sun Lee, Sungu Hwang, and Doo Soo Chung,
    "Enthalpic and Entropic Contributions of Enantioselectivity of Dimethyldiketopyridino-18-Crown-6"
    84th Annual Meeting of Korean Chemical Society, October 22-23, Sunchon (1999)

  17. Seung Il Cho, Hyun Sook Chung, One-Sun Lee, Sungu Hwang, and Doo Soo Chung,
    "Chiral Capillary Electrophoresis"
    84th Annual Meeting of Korean Chemical Society, October 22-23, Sunchon (1999)

  18. One-Sun Lee, Sungu Hwang, and Doo Soo Chung,
    "Theoretical Study on Enantioselectivity of Dimethyldiketopyridino-18-Crown-6"
    83rd Annual Meeting of Korean Chemical Society, April 23, (1999)

  19. William A. Goddard, III, M. Blanco, T. Cagin, J. Sefcik, S. Hwang, Y. H. Jang, and Y. Zhou,
    "From Atomic Simulations to Engineering Models "
    217th ACS National Meeting March 21-25, Anaheim, CA (1999)

  20. William A. Goddard, III, Ersan Demiralp, Jan Sefcik, Tahir Cagin, Sungu Hwang, and Yun Hee Jang,
    "The Dynamic Charge Equilibration Force Field (D-QEQ FF) with Applications to Phase Transition, Surface Chemistry, and other Properties of Inorganic Systems "
    216th ACS National Meeting August 23-27, Boston, MA (1998)

  21. Sungu Hwang, Mario Blanco, and William A. Goddard, III,
    "Atomistic Models for the Absorption of Oil Production Chemicals on Clay Minerals "
    35th Annual Meeting of the Clay Minerals Society June 6-10, Cleveland, OH(1998)

  22. You Sung Jung, Sungu Hwang, Kwan Hee Lee, Jong-In Hong, and Doo Soo Chung,
    "The Chiral Selectivities of a Novel Bowl-Shaped, C3-Symmetric Receptor: A Theoretical Prediction "
    80th Annual Meeting of the Korean Chemical Society (1997)

  23. Sungu Hwang, You Sung Jung, Kwan Hee Lee, Jong-In Hong, and Doo Soo Chung,
    "Chiral Selectivity of the Bowl-Shaped, C3-Symmetric Receptor with a Phosphine Oxide Functionality at the Cavity Bottom "
    214th ACS National Meeting Sept. 7-11, Las Vegas, (1997)

  24. Sungu Hwang, Yun Hee Jang, Gean Ha Ryu, Kwan Hee Lee, Sang Bok Lee, Jong-In Hong, and Doo Soo Chung,
    "A Free Energy Perturbation Study on the Alkali Metal Cation Selectivities of [17]Ketonand and [18]Starand "
    XXII International Symposium on Macrocyclic Chemistry (ISMC), August 3, (1997)

  25. Kwan Hee Lee, Sungu Hwang, You Sung Jung, Doo Soo Chung, and Jong-In Hong,
    "Bowl-Shaped, C3 Symmetric Receptors with the Phosphine Oxide Functionality at the Cavity Bottom "
    XXII International Symposium on Macrocyclic Chemistry (ISMC), August 3, (1997)

  26. One-Sun Lee, Sungu Hwang, and Doo Soo Chung,
    "Free Energy Perturbation Study on Enantioselectivity of Crown Ethers "
    ASIANALYSIS IV, Fukuoka University, May 21, Fukuoka, Japan, (1997)

  27. Sungu Hwang, You Sung Chung, Kwan Hee Lee, Jong-In Hong, and Doo Soo Chung,
    "Molecular Modeling Study on the Chiral Selectivity of the Bowl-Shaped, C3-Symmetric Receptor with a Phosphine Oxide Functionality at the Cavity Bottom "
    79th Annual Meeting of the Korean Chemical Society, April 25, (1997)

  28. Yun Hee Jang, Sungu Hwang, Gean Ha Ryu, Kwan Hee Lee, Sangbok Lee, Jong-In Hong, and Doo Soo Chung
    " Relative Binding Affinities of [17]Ketonand and [18]Starand toward Alkali Metal Cations in Methanol: A Free Energy Perturbation and Molecular Dynamics Simulation Study "
    79th Annual Meeting of the Korean Chemical Society, April 25, (1997)

  29. Beong Seo Chung, Jong Hyun Kim, Sungu Hwang, Yun Hee Jang, and Gean Ha Ryu,
    "Wave Packet Study of Vibrational Predissociation of van der Waals Molecules, HeX2, (X=Cl, Br and I)"
    77th Annual Meeting of Korean Chemical Society, May 24, (1996)

  30. Yun Hee Jang, Sungu Hwang, and Hojing Kim,
    "A Classical Trajectory Calculation of C-H Bond Cleavage Reaction of Formate Adsorbed on Clean and Potassium-Covered Ru(001) Surfaces"
    77th Annual Meeting of Korean Chemical Society, May 24, (1996)

  31. Kwan Hee Lee, Sangbok Lee, Jong-In Hong, Woo Young Lee, Gean Ha Ryu, Sungu Hwang and Doo Soo Chung,
    "Complexation and Transport Studies of New Classes of Ionophores, Starands and Ketonands"
    77th Annual Meeting of Korean Chemical Society, May 24, (1996)

  32. Sungu Hwang, Jong Myong Lee, and Il Chul Jeon,
    "Electronic Structures of Macrocyclic Fulleropyrrolidine Derivatives"
    77th Annual Meeting of Korean Chemical Society, May 24, (1996)

  33. One-Sun Lee, Sungu Hwang, and Doo Soo Chung,
    "Free Energy Perturbation Study on Enantioselectivity of Crown Ether"
    77th Annual Meeting of Korean Chemical Society, May 24, (1996)

  34. Gean Ha Ryu, Sungu Hwang, Jong-In Hong, and Doo Soo Chung,
    "Application of Free Energy Perturbation Calculations to Isomerism between Ketonands and Starands"
    77th Annual Meeting of Korean Chemical Society, May 24, (1996)

  35. Sungu Hwang, Gean Ha Ryu, Jong-In Hong, and Doo Soo Chung,
    "Molecular Mechanics and Free Energy Perturbation Calculations on the Cation Preferences of Ketonands and Starands"
    77th Annual Meeting of Korean Chemical Society, May 24, (1996)

  36. Sungu Hwang, Hojing Kim, and Jun-Kun Kang,
    "Electronic Strucutures of Vanadium Carbide films"
    76th Annual Meeting of Korean Chemical Society, October 20, (1995)

  37. Sungu Hwang, Jun-Kun Kang, and Hojing Kim,
    "Electronic Strucutures of Indium Oxyhalides (InOX; X=Cl, Br and I)"
    75th Annual Meeting of Korean Chemical Society, April 21, (1995)

  38. Sungu Hwang, Jun-Kun Kang, and Hojing Kim,
    "The Electronic Strucuture of Lithium Intercalated FeOCl"
    74th Annual Meeting of Korean Chemical Society, October 21, (1994)

  39. Sungu Hwang, and Hojing Kim,
    "Study of 5-lipoxygenase Inhibitor: A Transition State Analogue Approach"
    71st Annual Meeting of Korean Chemical Society, April 23, (1993)

  40. Hojing Kim, and Sungu Hwang,
    "Pairwise-Additive Lennard-Jones Potential between Adsorbate and Surface"
    70th Annual Meeting of Korean Chemical Society, October 23, (1992)

  41. Hojing Kim, and Sungu Hwang,
    "1,4-Dihydropyridine Calcium Channel Antagonist: A Quantitative Electronic Structure-Activity Relationship Approach"
    70th Annual Meeting of Korean Chemical Society, October 23, (1992)

  42. Hojing Kim, Sungu Hwang, and Yun Hee Jang,
    "Extended Huckel Calculation of Adsorbate Molecules on Ag(100) Surface"
    67th Annual Meeting of Korean Chemical Society, April 26, (1991)




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