Elise Yu-Tzu Li
Name Elise Yu-Tzu Li
Email eliseytli@ntnu.edu.tw
Office Tel No. (02)77496218
Title Distinguished Professor

Academic Researches

    1. 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., 2014, DOI: 10.1039/c4cp03540b
      14. L.-Y. Hsu*, E. Y. Li* and H. Rabitz*, "Single-Molecule Electric Revolving Door", Nano Letters, 13(11), 5020-5025 (2013)
      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).
Year Paper Title
2021 Chapter Open for the Excited-State Intramolecular Thiol Proton Transfer in the Room-Temperature Solution, J. Am. Chem. Soc., vol. 143, Aug. 2021
2020 A DFT Investigation on the Origins of Solvent-Dependent Polysulfide Reduction Mechanism in Rechargeable Li-S Batteries, Catalysts, vol. 10, Aug. 2020
2020 Fischer-Tropsch Product Selectivity Modulation via an FeRh Nanocluster Composition Design, Journal of Physical Chemistry C, vol. 124, Jun. 2020
2020 A Computational Exploration on the 1D TiS2(en) Nanostructure for Lithium Ion Batteries, Physical Chemistry Chemical Physics, vol. 22, Mar. 2020
2020 C-C Coupling Reactions Promoted by CNT-Supported Bimetallic Center in Fischer-Tropsch Synthesis, Sustainable Energy Fuels, vol. 4, Feb. 2020
2019 Sulfur-Based Intramolecular Hydrogen-Bond: Excited-State Hydrogen-Bond On/Off Switch with Dual Room-Temperature Phosphorescence, Journal of the American Chemical Society, vol. 141, Jun. 2019
2019 Asymmetric allyl-activation of arganosulfides for high-energy reversible redox flow batteries, Energy and Environmental Science, vol. 12, May. 2019
2019 Molecular Design Principles towards exo-exclusive Diels-Alder reactions, RSC Advances, vol. 9, Mar. 2019
2019 Cation-Directed Selective Polysulfide Stabilization in Alkali Metal-Sulfur Batteries, Journal of American Chemical Society, vol. 140, Jan. 2019
2019 Termination Effects of Pt/v-Tin+1CnT2 MXene Surfaces for Oxygen Reduction Reaction Catalysis, ACS Applied Materials & Interfaces, vol. 11, Jan. 2019
2018 Adsorption Mechanisms of Lithium Polysulfides on Graphene-Based Interlayers in Lithium Sulfur Batteries, ACS Applied Energy Materials, vol. 1, Jan. 2018
2018 A Computational Exploration of CO2 Reduction via CO Dimerization on Mixed-Valence Copper Oxide Surface, Physical Chemistry Chemical Physics, vol. 20, Jan. 2018
2018 Unraveling the Structure of Magic-Size (CdSe)13 Cluster Pairs, Chemistry of Materials, vol. 30, Jan. 2018
2017 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, Journal of Physical Chemistry C, vol. 121, Apr. 2017
2017 Room-temperature phosphorescence from small organic systems containing a thiocarbonyl moiety, Physical Chemistry Chemical Physics, vol. 19, Mar. 2017
2016 Systematic and efficient band tracing for chiral CNTs via natural helical crystal lattice model, Carbon, vol. 110, Dec. 2016
2016 Enhanced Spin-Orbit Coupling Driven by State Mixing in Organic Molecules for OLED Applications, Organic Electronics, vol. 39, Oct. 2016
2016 Unconventional exo selectivity in thermal normal-electron-demand Diels–Alder reactions, Scientific Reports, vol. 6, Oct. 2016
2016 Theoretical Characterizations on Charge Transfer Excitations in Solution by Time-Dependent Density Functional Theory - A Case Study, J. Chin. Chem. Soc., vol. 63, May. 2016
2016 黑體輻射的直觀理解, 科學月刊, Apr. 2016
2016 Band Gap Engineering of Carbon Nanotubes via Regular Addition Patterns of Covalent Functional Groups, Carbon, vol. 100, Apr. 2016
2015 Gate Control of Artificial Single-Molecule Electric Machines, Journal of Physical Chemistry C, vol. 119, Feb. 2015
2014 Semi-quantitative assessment of the intersystem crossing rate: an extension of the El-Sayed rule to the emissive transition metal complexes, Physical Chemistry Chemical Physics, vol. 16, Nov. 2014
2013 Single-Molecule Electric Revolving Door, Nano Letters, vol. 13, Oct. 2013
2013 Conductance Switching and Many-Valued Logic in Porphyrin Assemblies, Journal of Physical Chemistry Letters, vol. 4, Aug. 2013
2013 Emissive Osmium(II) Complexes with Tetradentate Bis(pyridylpyrazolate) Chelates, Inorganic Chemistry, vol. 52, May. 2013
2013 A Natural Helical Crystal Lattice Model for Carbon Nanotubes, Journal of Chemical Theory and Computation, vol. 9, Mar. 2013
2011 Improving the Electrical Conductivity of Carbon Nanotube Networks:A First-Principles Study, ACS Nano, vol. 5, Nov. 2011
2011 Switchable Conductance in Functionalized Carbon Nanotubes via Reversible Sidewall Bond Cleavage, ACS Nano, vol. 5, May. 2011

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)
Year Project Title Job Title Period Unit
2022 以理論計算研究掌性奈米碳管支電子結構與催化應用(2/3) 主持人 2021.08 ~ 2022.07 科技部(原國科會)
2021 以理論計算研究掌性奈米碳管之電子結構與催化應用(1/3) 主持人 2020.08 ~ 2021.07 科技部(原國科會)
2020 鋰基電池材料之第一原理設計與研究(3/3) 主持人 2019.08 ~ 2020.07 科技部(原國科會)
2019 鋰基電池材料之第一原理設計與研究(2/3) 主持人 2018.08 ~ 2019.07 科技部(原國科會)
2018 鋰基電池材料之第一原理設計與研究(1/3) 主持人 2017.08 ~ 2018.07 科技部(原國科會)
2018 Diels-Alder反應取代基效應對Exo立體位向選擇性之理論計算研究 主持人 2017.08 ~ 2018.07 科技部(原國科會)
2017 Diels-Alder反應取代基效應對Exo立體位向選擇性之理論計算研究 主持人 2016.08 ~ 2017.07 科技部(原國科會)
2017 由第一原理計算探討發光過渡金屬錯合物激發態動力學及其發光效率(2/2) 主持人 2016.08 ~ 2017.07 科技部(原國科會)
2016 由第一原理計算探討發光過渡金屬錯合物激發態動力學及其發光效率(2/2) 主持人 2015.08 ~ 2016.07 科技部(原國科會)
2015 奈米與分子電子元件之理論設計研究 (2/2) 主持人 2014.08 ~ 2015.07 國科會
2015 由第一原理計算探討發光過渡金屬錯合物激發態動力學及其發光效率(1/2) 主持人 2014.08 ~ 2015.07 科技部(原國科會)
2014 奈米與分子電子元件之理論設計研究 (2/2) 主持人 2013.08 ~ 2014.07 國科會
2013 奈米與分子電子元件之理論設計研究(1/2) 主持人 2012.11 ~ 2013.07 國科會
Country School Name Department Degree Duration
United States Massachusetts Institute of Technology Department of Chemistry Ph. D 2006.09 ~ 2011.06
Taiwan National Taiwan University Department of Chemistry B.S. 2002.09 ~ 2005.05
Organization Title Department Job Title Duration
2019.08 ~ Up to today
2016.08 ~ 2019.07
National Taiwan Normal University Department of Chemistry Assistant Professor 2012.08 ~ 2016.07
Massachusetts Institute of Technology Department of Materials Science and Engineering Postdoctoral fellow 2011.06 ~ 2012.07
National Taiwan University Department of Chemistry Research Assistant 2005.08 ~ 2006.06