Yun Hee Jang, Ph. D.

[
Yun Hee Jang || About me | Research | Favorite | Course: Pchem | Course: Gchem ]

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Assistant Professor
Department of Materials Science and Engineering
GIST (Gwangju Institute of Science and Technology)
Gwangju 500-712, Korea
e-mail: yhjang@gist.ac.kr
phone: +82-(0)62-970-2323, FAX: +82-(0)62-970-2304
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EDUCATION:
WORK and TEACHING EXPERIENCE:
PUBLICATIONS
  1. William A. Goddard, III, Adri van Duin, Kimberly Chenoweth, Mu-Jeng Cheng, Sanja Pudar, Jonas Oxgaard, Boris Merinov, Yun Hee Jang, Petter Persson:
    Development of the ReaxFF reactive force field for mechanistic studies of catalytic selective oxidation processes on BiMoOx,
    Top. Catal. 38(1-3), 93-103 (July 1, 2006)

  2. William A. Goddard, III, Boris Merinov, Adri van Duin, Timo Jacob, Mario Blanco, Valeria Molinero, Seung Soon Jang, Yun Hee Jang:
    Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes,
    Mol. Simul. 32(3-4), 251-268 (March 29, 2006)

  3. Yun Hee Jang, William A. Goddard, III:
    Mechanism of oxidative shuttling for [2]rotaxane in a Stoddart-Heath molecular switch: Density functional theory study with continuum-solvation model,
    J. Phys. Chem. B 110(15), 7660-7665 (April 20, 2006)

  4. Calum R. I. Chisholm, Yun Hee Jang, Sossina M. Haile, William A. Goddard, III:
    Superprotonic phase transition of CsHSO4: A molecular dynamics simulation study,
    Phys. Rev. B 72, 134103 (October 15, 2005)

  5. Yong-Hoon Kim, Seung Soon Jang, Yun Hee Jang, William A. Goddard, III:
    First-principles study of the switching mechanism of [2]catenane molecular electronic devices,
    Phys. Rev. Lett., 95, 156801 (April 22, 2005)

  6. Sungu Hwang, Yun Hee Jang, Doo Soo Chung:
    Gas phase proton affinity, basicity, and pKa values for nitrogen containing heterocyclic aromatic compounds,
    Bull. Korean Chem. Soc., 26 (4), 585-588 (April 20, 2005)

  7. Yun Hee Jang, Seung Soon Jang, William A. Goddard, III:
    Molecular Dynamics Simulation Study on a Monolayer of Half [2]Rotaxane Self-Assembled on Au(111),
    J. Am. Chem. Soc., 127 (13), 4959-4964 (April 6, 2005)

  8. Seung Soon Jang, Yun Hee Jang, Yong-Hoon Kim, William A. Goddard, III, Amar H. Flood, Bo W. Laursen, Hsian-Rong. Tseng, J. Fraser Stoddart, Jan O. Jeppesen, Jang Wook Choi, David W. Steuerman, Erica DeIonno, James R. Heath :
    Structures and Properties of Self-Assembled Monolayers of Bistable [2]Rotaxanes on Au (111) Surfaces from Molecular Dynamics Simulations Validated with Experiment,
    J. Am. Chem. Soc., 127 (5), 1563-1575 (February 9, 2005)

  9. S. U. Son, K. H. Park, Y. S. Lee, B. Y. Kim, C. H. Choi, M. S. Lah, Y. H. Jang, D. J. Jang, Y. K. Chung:
    Synthesis of Ru(II) complexes of N-heterocyclic carbenes and their promising photoluminescence properties in water,
    Inorg. Chem., 43 (22), 6896-6898 (November 1, 2004)

  10. Yun Hee Jang, Sungu Hwang, Yong-Hoon Kim, Seung Soon Jang, William A. Goddard, III:
    Density Functional Theory Studies of the [2]Rotaxane Components of the Stoddart-Heath Molecular Switch,
    J. Am. Chem. Soc., 126 (39), 12636-12645 (October 6, 2004)

  11. Katherine N. Rogstad, Yun Hee Jang, Lawrence C. Sowers, William A. Goddard, III:
    First Principles Calculations of the pKa Values and Tautomers of Isoguanine and Xanthine,
    Chem. Res. Toxicol., 16, 1455-1462 (2003)

  12. Insook Park, Yun Hee Jang, Sungu Hwang, Doo Soo Chung:
    Poisson-Boltzmann Continuum Solvation Models for Nonaqueous Solvents 1. 1-Octanol,
    Chem. Lett., 32 (4), 376-377 (April, 2003)

  13. 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 (1), 344-357 (January 9, 2003)

  14. 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 (September 26, 2002)

  15. 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 (August, 2002)

  16. Yun Hee Jang and William A. Goddard, III:
    Mechanism of Selective Oxidation and Ammoxidation of Propene on Bismuth Molybdates from DFT Calculations on Model Clusters,
    J. Phys. Chem. B, 106 (23) 5997-6013 (June 13, 2002)

  17. Yun Hee Jang, Sungu Hwang, Doo Soo Chung:
    Tautomeric Equilibrium of Fluorescein in Solution: Ab Initio Calculations,
    Chem. Lett. 1316 (2001)

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

  19. David A. Keire, Yun Hee Jang, Lin Li, Siddarth Dasgupta, William A. Goddard III, John E. Shively:
    Chelators for Radioimmunotherapy: I. NMR and ab initio calculation studies on 1,4,7,10-tetra(carboxyethyl)-1,4,7,10-tetraazacyclododecane (DO4Pr) and 1,4,7-tris(carboxymethyl)-10-(carboxyethyl)-1,4,7,10-tetraazacyclododecane (DO3A1Pr),
    Inorg. Chem., 40 (17) 4310-4318 (2001) (August 13, 2001) [PDF]

  20. Yun Hee Jang and William A. Goddard III:
    Selective Oxidation and Ammoxidation of Propene on Bismuth Molybdates, Ab Initio Calculations,
    Topics in Catalysis, 15 (2/4) 273-289 (2001) (June 2001) [Cover page]

  21. One-Sun Lee, Yun Hee Jang, Young Gi Cho, Myung Ho Hyun, Hie-Joon Kim, and Doo Soo Chung:
    Theoretical and Experimental Studies of Chiral Recognition in Charged Pirkle-Phases,
    Chem. Lett. 232 (2001) [ Graphical Abstract | PDF ]

  22. Yun Hee Jang, Lawrence C. Sowers, Tahir Cagin, and William A. Goddard, III:
    First Principles Calculation of pKa Values for 5-Substituted Uracils,
    J. Phys. Chem. A 105 (1) 274-280 (2001) (January 11, 2001) [PDF]

  23. Christopher J. La Francois, Yun Hee Jang, Tahir Cagin, William A. Goddard, III and Lawrence C. Sowers:
    Conformation and Proton Configuration of Pyrimidine Deoxynucleoside Oxidation Damage Products in Water,
    Chem. Res. Toxicol. 13 (6) 462-470 (2000) (June, 2000) [ PDF | Supplementary material ]

  24. 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: Experimental and Computational Studies,
    J. Org. Chem. 65 (2) 536-542 (2000) (January 28, 2000)

  25. Sungu Hwang, Gean Ha Ryu, Yun Hee Jang, and Doo Soo Chung:
    On the Isomerizm between [17]Ketonand and [18]Starand,
    Bull. Korean Chem. Soc. 20 (20) 1238-1240 (1999) (October 1999)

  26. Sungu Hwang, Yun Hee Jang, Gean Ha Ryu, and Doo Soo Chung:
    Alkali Metal Cation Selectivity to [17]Ketonand in Methanol: A Free Energy Perturbation and Molecular Dynamics Simulation Study,
    Bull. Korean Chem. Soc. 20 (10) 1129-1135 (October 1999)

  27. Yun Hee Jang, Mario Blanco, Siddharth Dasgupta, David A. Kiere, John E. Shively, and William A. Goddard III:
    Mechanism and Energetics for Complexation of (90)Y with 1,4,7,10-Tetraazacyclododecane -1.4.7.10-tetraacetic Acid (DOTA), a Model for Cancer Radioimmunotherapy,
    J. Am. Chem. Soc. 121 (26) 6142-6151 (1999) (July 7, 1999) [PDF]

  28. 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 Science, 340, 245-257 (1995) (October 20, 1995)

  29. Yun Hee Jang and Hojing Kim:
    A Green's-Matrix Approach to Chemisorption,
    Bulletin of Korean Chemical Society, 14 (2) 238-243 (1993) (April 20, 1993)

  30. Yun Hee Jang and Hojing Kim:
    Quantum-Chemical Study of Proton Pump Inhibiting Activity of Substituted 2-Sulfinyl benzimidazoles,
    Korean Journal of Medicinal Chemistry, 2, 107 (1992)

  31. Yun Hee Jang, Sungu Hwang and Hojing Kim:
    The Electronic Structure of Methanethiol Adsorbed on Silver Surface: An Extended Huekel Study,
    Bulletin of Korean Chemical Society, 12 (6) 635-643 (1991) (December 20, 1991)

PUBLICATIONS Submitted or in Preparation
  1. Yun Hee Jang, Sungu Hwang, Doo Soo Chung:
    Site-Specific Acid Dissociation Constants of Purine Nucleobase Derivatives,
    (Submitted to Organic and Biomolecular Chemistry)

  2. Yun Hee Jang, Mario Blanco, William A. Goddard, III, Jefferson Creek, and Yongchun Tang:
    Wax Inhibition by Comb-Like Polymers: A Molecular Dynamics Simulation Study. 1,
    (Submitted to J. Phys. Chem. B)

  3. Yun Hee Jang, M. Blanco, Y. Tang, P. Shuler and William A. Goddard, III:
    A Molecular Dynamics Simulation Study on the Dissolution of Barium Sulfate by Polyaminoacetates in Water
    (In preparation to submit to J. Colloid and Interface Sci.)

PRESENTATION
  1. Yun Hee Jang, Sungu Hwang, Doo Soo Chung:
    DFT Calculations on the Tautomeric Equilibrium of Fluorescein in Solution,
    225rd ACS National Meeting, New Orleans, LA, March 23~27, 2003.

  2. Insook Park, Yun Hee Jang, Sungu Hwang, Doo Soo Chung:
    Implicit Solvation Models for Nonaqueous Solvents,
    223rd ACS National Meeting, Orlando, FL, April 7~11, 2002.

  3. Yun Hee Jang, Lan Yang, Calum R. I. Chisholm, William A. Goddard III, Sossina M. Haile:
    Superprotonic Phase Transition of CsHSO4: A Molecular Dynamics Simulation,
    221st ACS National Meeting in San Diego, CA, April 1~5, 2001.

  4. Yun Hee Jang and Hojing Kim:
    A Classical Trajectory Calculation of C-H Bond Cleavage Reaction of Formate Adsorbed on Clean and K-Covered Ruthenium(001) Surfaces,
    50th Anniversary Conference of the Korean Chemical Society, Korea, May 24~25, 1996.

  5. Yun Hee Jang and Hojing Kim:
    A Theoretical Study on the Decomposition of Formate on Clean and K-Covered Ruthenium(001) Surfaces: an ASED-MO study,
    76th Annul Meeting of the Korean Chemical Society, Korea, October 20~21, 1995.

  6. Yun Hee Jang and Hojing Kim:
    Electronic Structure and Decomposition Behavior of NO on Metal-Exchanged Zeolite: A Theoretical Study,
    75th Annul Meeting of the Korean Chemical Society, Korea, April 21~22, 1995.

  7. Yun Hee Jang and Hojing Kim:
    A Theoretical Study on the Decomposition of Formate on Clean and K-Covered Ruthenium(001) Surfaces,
    74th Annul Meeting of the Korean Chemical Society, Korea, October 21~22, 1994.

  8. Yun Hee Jang and Hojing Kim:
    Studies on Reversible Inhibitors of Gastric (H+, K+)-ATPase,
    71th Annul Meeting of the Korean Chemical Society, Korea, April 23~24, 1993.

  9. Yun Hee Jang and Hojing Kim:
    Quantum-Chemical Study of Proton Pump Inhibiting Activity of Substituted 2-Sulfinyl benzimidazoles,
    70th Annul Meeting of the Korean Chemical Society, Korea, October 20~21, 1992.

  10. Yun Hee Jang and Hojing Kim:
    A Green's-Matrix Approach to Chemisorption,
    69th Annul Meeting of the Korean Chemical Society, Korea, April 20~21, 1992.

  11. Sungu Hwang, Yun Hee Jang and Hojing Kim:
    The Electronic Structure of Methanethiol Adsorbed on Silver Surface: An Extended Huekel Study,
    68th Annul Meeting of the Korean Chemical Society, Korea, October 20~21, 1991.
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