李祐慈
姓名 李祐慈
電子郵件 eliseytli@ntnu.edu.tw
聯絡電話 (02)77496106/6218
實驗室電話 (02)77496219
職稱 教授兼系主任
研究領域 計算化學、電子結構理論、量子傳導、分子電子元件
實驗室 理論計算化學實驗室

學術著作

    1. 31. G.-M. Weng, B. Yang, C.-Y. Liu, G.-Y. Du, E. Y. Li* and Y.-C. Lu*, “Asymmetric allyl-activation of arganosulfides for high-energy reversible redox flow batteries”, Energy Environ. Sci. 2019, 12(7), 2244-2252 (IF=33.250)

      30. Z.-Y. Liu, J.-W. Hu, C.-H. Huang, T.-H. Huang, D.-G. Chen, S.-Y. Ho, K.-Y. Chen*, E. Y. Li*, and P.-T. Chou*, “Sulfur-Based Intramolecular Hydrogen-Bond: Excited-State Hydrogen-Bond On/Off Switch with Dual Room-Temperature Phosphorescence”, J. Am. Chem. Soc., 2019, 141(25), 9885-9894 (IF=14.357)

      29. C.-Y. Liu and E. Y. Li*, “Termination Effects of Pt/v-Tin+1CnT2 MXene Surfaces for Oxygen Reduction Reaction Catalysis”, ACS Appl. Mater. Interfaces, 2019, 11(1), 1638-1644 (IF=8.097)

      28. C.-J Huang and E. Y. Li*, “Molecular Design Principles towards Exo-Exclusive Diels-Alder Reactions”, RSC Advances, 2019, 9, 7246-7250 (IF=2.936)

      27. Q. Zhou, Z. Liang, G.-Y. Du, C.-Y. Liu, E. Y. Li and Y.-C. Lu*, “Cation-Directed Selective Polysulfide Stabilization in Alkali Metal-Sulfur Batteries”, J. Am. Chem. Soc., 2018, 140(34), 10740-10748 (IF=14.357)

      26. T.-E. Hsieh†, T.-W. Yang†, C.-Y. Hsieh, S.-J. Huang, Y.-Q. Yeh, C.-H. Chen, E. Y. Li*, and Y.-H. Liu*, “Unraveling the Structure of Magic-Size (CdSe)13 Cluster Pairs”, Chem. Mater. 2018, 30(15), 5468-5477 (IF=9.890)

      25. C.-C. Chang, E. Y. Li*, and M.-K. Tsai* “A Computational Exploration of CO2 Reduction via CO Dimerization on Mixed-Valence Copper Oxide Surface” Phys. Chem. Chem. Phys., 2018, 20(25), 16906-16909 (IF=3.906, cover highlight)
      Image

      24. C.-Y. Liu and E. Y. Li*, “Adsorption Mechanisms of Lithium Polysulfides on Graphene-Based Interlayers in Lithium Sulfur Batteries”, ACS Appl. Energy Mater., 2018, 1 (2), 455–463)

      23. C.-Y. Liu, C.-C. Chang, J.-J. Ho, and E. Y. Li*, “A First-Principles Study on CO Removing Mechanism on Pt Decorated Oxygen-rich Anode Surfaces (Pt2/o-MO2(110), M = Ru and Ir) in DMFC”, J. Phy. Chem. C., 121(18), 9825-9832 (2017) (IF=4.509)

      22. C.-H. Huang, P.-J Wu, K.-Y. Chung, Y.-A. Chen, E. Y. Li* and P.-T. Chou*, “Room-temperature phosphorescence from small organic systems containing a thiocarbonyl moiety”, Phys. Chem. Chem. Phys., 19, 8896-8901 (2017) (IF=4.449)

      21. T.-T. Huang and E. Y. Li*, “Enhanced Spin-Orbit Coupling Driven by State Mixing in Organic Molecules for OLED Applications”, Org. Electron. 39, 311-317 (2016) (IF=3.827)

      20. G.-M. Ho†, C.-J Huang†,E. Y. Li*, S.-K. Hsu, T. Wu, M. M. L. Zulueta, K. B. Wu and S.-C. Hung*, “Unconventional exo selectivity in thermal normal-electron-demand Diels–Alder reactions” Sci. Rep. 6, 35147 (2016) (IF=5.525)

      19. E. Y. Li*, “Systematic and efficient band tracing for chiral CNTs via natural helical crystal lattice model”, Carbon, 110, 336-342 (2016) (IF=6.196)

      18. T.-T. Huang, T.-P. Chou, and E. Y. Li*, “Theoretical Characterizations on Charge Transfer Excitations in Solution by Time-Dependent Density Functional Theory - A Case Study”, J. Chin. Chem. Soc. 43, 465-471 (2016)

      17. E. Y. Li*, “Band Gap Engineering of Carbon Nanotubes via Regular Addition Patterns of Covalent Functional Groups”, Carbon, 100, 187-195 (2016)

      16. L.-Y. Hsu*, C.-Y. Chen, E. Y. Li* and H. Rabitz*, "Gate Control of Artificial Single-Molecule Electric Machines", J. Phys. Chem. C, 119(9), 4573-4579 (2015)

      15. E. Y. Li*, T.-Y. Jiang, Y. Chi and P.-T. Chou*. "Semi-quantitative assessment of the intersystem crossing rate: an extension of the El-Sayed rule to the emissive transition metal complexes", Phys. Chem. Chem. Phys., 16, 26184-26192 (2014)

      14. L.-Y. Hsu*, E. Y. Li* and H. Rabitz*, "Single-Molecule Electric Revolving Door", Nano Letters, 13(11), 5020-5025 (2013)  Nanowerk spotlight https://www.nanowerk.com/spotlight/spotid=33096.php

      13. E. Y. Li* and N. Marzari*, "A Natural Helical Crystal Lattice Model for Carbon Nanotubes", Journal of Chemical Theory and Computation, 9(4), 1865-1871 (2013)

      12. E. Y. Li* and N. Marzari*, "Conductance Switching and Many-Valued Logic in Porphyrin Assemblies", Journal of Physical Chemistry Letters, 4(18), 3039-3044 (2013)

      11. S.-H. Chang, C.-F. Chang, J.-L. Liao, Y. Chi*, D.-Y. Zhou, L.-S. Liao*, T.-Y. Jiang, T.-P. Chou, E. Y. Li*, G.-H. Lee, T.-Y. Kuo, and P.-T. Chou*, "Emissive Osmium(II) Complexes with Tetradentate Bis(pyridylpyrazolate) Chelates", Inorganic Chemistry, 52(10), 5867-5875 (2013)

      10. E. Y. Li and N. Marzari*,"Improved Intertube Electrical Conductivity of Carbon Nanotube Networks Cross-Linked by Transition Metals: A First-Principles Study", ACS Nano, 5(12), 9726-9736 (2011)

      9. E. Y. Li, N. Poilvert and N. Marzari*, "Switchable Conductance in Functionalized Carbon Nanotubes via Reversible Sidewall Bond Cleavage", ACS Nano, 5(6), 4455-4465 (2011)

      8. C.-H. Fang, Y.-L. Chen, C.-H. Yang, Y. Chi*, Y.-S. Yeh, E. Y. Li, Y.-M. Cheng, C.-J. Hsu, P.-T. Chou* and C.-T. Chen, "Iridium(I) pyridyl azolate complexes with saturated red metal-to-ligand charge transfer phosphorescence; Fundamental and potential applications in organic light-emitting diodes." Chemistry-A European Journal, 13(9), 2686-2694 (2007)

      7. C.-H. Lai*, E. Y. Li and P.-T. Chou*, "Isomerization reactions of RSNO (R=H, CnH2n+1 n <= 4)", Theoretical Chemistry Accounts, 117(1), 145-152, (2007)

      6. S.-Y. Chang, J. Kavitha, J.-Y. Hung, Y. Chi*, Y.-M. Cheng, E. Y. Li, P.-T. Chou*, G.-H. Lee and A. J. Carty*, "Luminescent Platinum(II) Complexes Containing Isoquinolinyl Indazolate Ligands: Synthetic Reaction Pathway and Photophysical Properties", Inorganic Chemistry, 46(17), 7064-7074, (2007)

      5. Y.-M. Chen, E. Y. Li, G.-H. Lee and P. T. Chou*, S.-Y. Lin, C.-F. Shu, K.-C. Hwang, Y.-L. Chen, Y.-H. Song and Y. Chi* "Strategic design and synthesis of osmium(II) complexes bearing a single pyridyl azolate pi-chromophore; Achieving high-eciency blue phosphorescence by localized excitation", Inorganic Chemistry, 46(24), 10276-10286 (2007)

      4. C.-H. Lai, E. Y. Li, K.-Y. Chen, T. J. Chow*, P.-T. Chou*, Theoretical Investigation of Cheletroptic Decarbonylation Reactions" Journal of Chemical Theory and Computation, 2(4), 1078-1084 (2006).

      3. E. Y. Li, Y.-M. Cheng, C.-C. Hsu, P.-T. Chou*, and G.-H. Lee, I.-H. Lin, Y. Chi* and C.-S. Liu "Neutral Ru(II)-Based Emitting Materials: A Prototypical Study on Factors Governing Radiationless Transition in Phosphorescent Metal Complexes" Inorganic Chemistry, 45 (20), 8041 -8051 (2006)

      2. Y.-L. Tung, L.-S. Chen, Y. Chi*, P.-T. Chou*, Y.-M. Cheng, E. Y. Li, G.-H. Lee, C.-F. Shu*, F.-I. Wu, and A. J. Carty*, "Orange and red organic light-emitting devices employing neutral Ru(II) emitters: rational design and prospects for color tuning" Advanced Functional Materials,16(12), 1615-1626 (2006).

      1. C.-Y. Wang, Y.-S. Yeh, E. Y. Li, Y.-Y. Liu, S.-M. Peng, S.-T. Liu*, and P.-T. Chou*, "A new class of laser dyes, 2-oxa-bicyclo[3.3.0]octa-4,8-diene-3,6-diones, with unity fluorescence yield" Chemical Communications, 25, 2693-2695 (2006).
  • 國立台灣大學材料系邀請演講，台北，2016/11（Invited talk）
  • 中國化學年會專題演講，台中，2016/12（Invited talk）
  • Theoretical and Computational Chemistry Association in Taiwan (TCCAT) February conference, Taipei, 2017/02（Invited talk）
  • 北市女性科學營成果展大師演講，台北，2017/04（Invited talk）
  • Taiwan-Thailand-Vietnam Workshop on Theoretical and Computational Chemistry, Taipei, 2017/06（Invited poster and talk）
  • 中國化學年會海報展，高雄，2017/12（Contributed Poster）
  • 科學史沙龍系列講座，台北，2018/01（Invited talk）
  • The 8th Tokyo Conference on Advanced Catalytic Science and Technology (TOCAT8), Yokohama, Japan, 2018/08（Contributed Poster）
  • 10th Triennial Congress of the International Society for Theoretical Chemical Physics (ISTCP 2019), Tromso, Norway, 2019/07（Contributed Poster）
  • The 7th Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC7), Kaoshiung, 2016/01 （Invited talk）
  • The 8th Asian Consortium for Computational Material Sciences (ACCMS-8) , Taipei, 2015/06 （Invited talk）
  • 亞太科學資優學生論壇邀請主持，台北，2015/07
  • 中華資優教育學會邀請座談，台北，2015/05（Invited talk）
  • Theoretical and Computational Chemistry Association in Taiwan (TCCAT),  February conference, Taipei, 2014/02（Invited talk） 
  • 師大物理營邀請演講，台北，2014/01（Invited talk）
  • 清大化學系邀請演講，新竹，2013/12（Invited talk）
  • 淡江化學系邀請演講，新竹，2013/12（Invited talk）
  • 全國高中化學能力競試邀請演講，台北，2013/12（Invited talk）
  • 77th International Conference on Materials for Advanced Technologies (ICMAT), Singapore, 2013/07(invited talk) 
  • 中正化學系邀請演講，嘉義，2013/06（Invited talk）
  • 台大物理系邀請演講，台北，2013/01（Invited talk）
  • 2012 International Conference on Material Chemistry: Theoretical, Computational and Experimental Perspectives, Taipei, Taiwan, 2012/9 (Invited talk)

學術著作

  1. 31. G.-M. Weng, B. Yang, C.-Y. Liu, G.-Y. Du, E. Y. Li* and Y.-C. Lu*, “Asymmetric allyl-activation of arganosulfides for high-energy reversible redox flow batteries”, Energy Environ. Sci. 2019, 12(7), 2244-2252 (IF=33.250)

    30. Z.-Y. Liu, J.-W. Hu, C.-H. Huang, T.-H. Huang, D.-G. Chen, S.-Y. Ho, K.-Y. Chen*, E. Y. Li*, and P.-T. Chou*, “Sulfur-Based Intramolecular Hydrogen-Bond: Excited-State Hydrogen-Bond On/Off Switch with Dual Room-Temperature Phosphorescence”, J. Am. Chem. Soc., 2019, 141(25), 9885-9894 (IF=14.357)

    29. C.-Y. Liu and E. Y. Li*, “Termination Effects of Pt/v-Tin+1CnT2 MXene Surfaces for Oxygen Reduction Reaction Catalysis”, ACS Appl. Mater. Interfaces, 2019, 11(1), 1638-1644 (IF=8.097)

    28. C.-J Huang and E. Y. Li*, “Molecular Design Principles towards Exo-Exclusive Diels-Alder Reactions”, RSC Advances, 2019, 9, 7246-7250 (IF=2.936)

    27. Q. Zhou, Z. Liang, G.-Y. Du, C.-Y. Liu, E. Y. Li and Y.-C. Lu*, “Cation-Directed Selective Polysulfide Stabilization in Alkali Metal-Sulfur Batteries”, J. Am. Chem. Soc., 2018, 140(34), 10740-10748 (IF=14.357)

    26. T.-E. Hsieh†, T.-W. Yang†, C.-Y. Hsieh, S.-J. Huang, Y.-Q. Yeh, C.-H. Chen, E. Y. Li*, and Y.-H. Liu*, “Unraveling the Structure of Magic-Size (CdSe)13 Cluster Pairs”, Chem. Mater. 2018, 30(15), 5468-5477 (IF=9.890)

    25. C.-C. Chang, E. Y. Li*, and M.-K. Tsai* “A Computational Exploration of CO2 Reduction via CO Dimerization on Mixed-Valence Copper Oxide Surface” Phys. Chem. Chem. Phys., 2018, 20(25), 16906-16909 (IF=3.906, cover highlight)
    Image

    24. C.-Y. Liu and E. Y. Li*, “Adsorption Mechanisms of Lithium Polysulfides on Graphene-Based Interlayers in Lithium Sulfur Batteries”, ACS Appl. Energy Mater., 2018, 1 (2), 455–463)

    23. C.-Y. Liu, C.-C. Chang, J.-J. Ho, and E. Y. Li*, “A First-Principles Study on CO Removing Mechanism on Pt Decorated Oxygen-rich Anode Surfaces (Pt2/o-MO2(110), M = Ru and Ir) in DMFC”, J. Phy. Chem. C., 121(18), 9825-9832 (2017) (IF=4.509)

    22. C.-H. Huang, P.-J Wu, K.-Y. Chung, Y.-A. Chen, E. Y. Li* and P.-T. Chou*, “Room-temperature phosphorescence from small organic systems containing a thiocarbonyl moiety”, Phys. Chem. Chem. Phys., 19, 8896-8901 (2017) (IF=4.449)

    21. T.-T. Huang and E. Y. Li*, “Enhanced Spin-Orbit Coupling Driven by State Mixing in Organic Molecules for OLED Applications”, Org. Electron. 39, 311-317 (2016) (IF=3.827)

    20. G.-M. Ho†, C.-J Huang†,E. Y. Li*, S.-K. Hsu, T. Wu, M. M. L. Zulueta, K. B. Wu and S.-C. Hung*, “Unconventional exo selectivity in thermal normal-electron-demand Diels–Alder reactions” Sci. Rep. 6, 35147 (2016) (IF=5.525)

    19. E. Y. Li*, “Systematic and efficient band tracing for chiral CNTs via natural helical crystal lattice model”, Carbon, 110, 336-342 (2016) (IF=6.196)

    18. T.-T. Huang, T.-P. Chou, and E. Y. Li*, “Theoretical Characterizations on Charge Transfer Excitations in Solution by Time-Dependent Density Functional Theory - A Case Study”, J. Chin. Chem. Soc. 43, 465-471 (2016)

    17. E. Y. Li*, “Band Gap Engineering of Carbon Nanotubes via Regular Addition Patterns of Covalent Functional Groups”, Carbon, 100, 187-195 (2016)

    16. L.-Y. Hsu*, C.-Y. Chen, E. Y. Li* and H. Rabitz*, "Gate Control of Artificial Single-Molecule Electric Machines", J. Phys. Chem. C, 119(9), 4573-4579 (2015)

    15. E. Y. Li*, T.-Y. Jiang, Y. Chi and P.-T. Chou*. "Semi-quantitative assessment of the intersystem crossing rate: an extension of the El-Sayed rule to the emissive transition metal complexes", Phys. Chem. Chem. Phys., 16, 26184-26192 (2014)

    14. L.-Y. Hsu*, E. Y. Li* and H. Rabitz*, "Single-Molecule Electric Revolving Door", Nano Letters, 13(11), 5020-5025 (2013)  Nanowerk spotlight https://www.nanowerk.com/spotlight/spotid=33096.php

    13. E. Y. Li* and N. Marzari*, "A Natural Helical Crystal Lattice Model for Carbon Nanotubes", Journal of Chemical Theory and Computation, 9(4), 1865-1871 (2013)

    12. E. Y. Li* and N. Marzari*, "Conductance Switching and Many-Valued Logic in Porphyrin Assemblies", Journal of Physical Chemistry Letters, 4(18), 3039-3044 (2013)

    11. S.-H. Chang, C.-F. Chang, J.-L. Liao, Y. Chi*, D.-Y. Zhou, L.-S. Liao*, T.-Y. Jiang, T.-P. Chou, E. Y. Li*, G.-H. Lee, T.-Y. Kuo, and P.-T. Chou*, "Emissive Osmium(II) Complexes with Tetradentate Bis(pyridylpyrazolate) Chelates", Inorganic Chemistry, 52(10), 5867-5875 (2013)

    10. E. Y. Li and N. Marzari*,"Improved Intertube Electrical Conductivity of Carbon Nanotube Networks Cross-Linked by Transition Metals: A First-Principles Study", ACS Nano, 5(12), 9726-9736 (2011)

    9. E. Y. Li, N. Poilvert and N. Marzari*, "Switchable Conductance in Functionalized Carbon Nanotubes via Reversible Sidewall Bond Cleavage", ACS Nano, 5(6), 4455-4465 (2011)

    8. C.-H. Fang, Y.-L. Chen, C.-H. Yang, Y. Chi*, Y.-S. Yeh, E. Y. Li, Y.-M. Cheng, C.-J. Hsu, P.-T. Chou* and C.-T. Chen, "Iridium(I) pyridyl azolate complexes with saturated red metal-to-ligand charge transfer phosphorescence; Fundamental and potential applications in organic light-emitting diodes." Chemistry-A European Journal, 13(9), 2686-2694 (2007)

    7. C.-H. Lai*, E. Y. Li and P.-T. Chou*, "Isomerization reactions of RSNO (R=H, CnH2n+1 n <= 4)", Theoretical Chemistry Accounts, 117(1), 145-152, (2007)

    6. S.-Y. Chang, J. Kavitha, J.-Y. Hung, Y. Chi*, Y.-M. Cheng, E. Y. Li, P.-T. Chou*, G.-H. Lee and A. J. Carty*, "Luminescent Platinum(II) Complexes Containing Isoquinolinyl Indazolate Ligands: Synthetic Reaction Pathway and Photophysical Properties", Inorganic Chemistry, 46(17), 7064-7074, (2007)

    5. Y.-M. Chen, E. Y. Li, G.-H. Lee and P. T. Chou*, S.-Y. Lin, C.-F. Shu, K.-C. Hwang, Y.-L. Chen, Y.-H. Song and Y. Chi* "Strategic design and synthesis of osmium(II) complexes bearing a single pyridyl azolate pi-chromophore; Achieving high-eciency blue phosphorescence by localized excitation", Inorganic Chemistry, 46(24), 10276-10286 (2007)

    4. C.-H. Lai, E. Y. Li, K.-Y. Chen, T. J. Chow*, P.-T. Chou*, Theoretical Investigation of Cheletroptic Decarbonylation Reactions" Journal of Chemical Theory and Computation, 2(4), 1078-1084 (2006).

    3. E. Y. Li, Y.-M. Cheng, C.-C. Hsu, P.-T. Chou*, and G.-H. Lee, I.-H. Lin, Y. Chi* and C.-S. Liu "Neutral Ru(II)-Based Emitting Materials: A Prototypical Study on Factors Governing Radiationless Transition in Phosphorescent Metal Complexes" Inorganic Chemistry, 45 (20), 8041 -8051 (2006)

    2. Y.-L. Tung, L.-S. Chen, Y. Chi*, P.-T. Chou*, Y.-M. Cheng, E. Y. Li, G.-H. Lee, C.-F. Shu*, F.-I. Wu, and A. J. Carty*, "Orange and red organic light-emitting devices employing neutral Ru(II) emitters: rational design and prospects for color tuning" Advanced Functional Materials,16(12), 1615-1626 (2006).

    1. C.-Y. Wang, Y.-S. Yeh, E. Y. Li, Y.-Y. Liu, S.-M. Peng, S.-T. Liu*, and P.-T. Chou*, "A new class of laser dyes, 2-oxa-bicyclo[3.3.0]octa-4,8-diene-3,6-diones, with unity fluorescence yield" Chemical Communications, 25, 2693-2695 (2006). 

     
    • 國立台灣大學材料系邀請演講，台北，2016/11（Invited talk）
    • 中國化學年會專題演講，台中，2016/12（Invited talk）
    • Theoretical and Computational Chemistry Association in Taiwan (TCCAT) February conference, Taipei, 2017/02（Invited talk）
    • 北市女性科學營成果展大師演講，台北，2017/04（Invited talk）
    • Taiwan-Thailand-Vietnam Workshop on Theoretical and Computational Chemistry, Taipei, 2017/06（Invited poster and talk）
    • 中國化學年會海報展，高雄，2017/12（Contributed Poster）
    • 科學史沙龍系列講座，台北，2018/01（Invited talk）
    • The 8th Tokyo Conference on Advanced Catalytic Science and Technology (TOCAT8), Yokohama, Japan, 2018/08（Contributed Poster）
    • 10th Triennial Congress of the International Society for Theoretical Chemical Physics (ISTCP 2019), Tromso, Norway, 2019/07（Contributed Poster）
    • The 7th Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC7), Kaoshiung, 2016/01 （Invited talk）
    • The 8th Asian Consortium for Computational Material Sciences (ACCMS-8) , Taipei, 2015/06 （Invited talk）
    • 亞太科學資優學生論壇邀請主持，台北，2015/07
    • 中華資優教育學會邀請座談，台北，2015/05（Invited talk）
    • Theoretical and Computational Chemistry Association in Taiwan (TCCAT),  February conference, Taipei, 2014/02（Invited talk） 
    • 師大物理營邀請演講，台北，2014/01（Invited talk）
    • 清大化學系邀請演講，新竹，2013/12（Invited talk）
    • 淡江化學系邀請演講，新竹，2013/12（Invited talk）
    • 全國高中化學能力競試邀請演講，台北，2013/12（Invited talk）
    • 77th International Conference on Materials for Advanced Technologies (ICMAT), Singapore, 2013/07(invited talk) 
    • 中正化學系邀請演講，嘉義，2013/06（Invited talk）
    • 台大物理系邀請演講，台北，2013/01（Invited talk）
    • 2012 International Conference on Material Chemistry: Theoretical, Computational and Experimental Perspectives, Taipei, Taiwan, 2012/9 (Invited talk)