1. D.-R. Wu and E. Y. Li*, “Linker-Symmetry-Controlled Carrier Band Inversion in Triarylmethyl Radical (TAM)-Biphenylene Networks”, J. Phys. Chem. C, 2025, 129(9), 4575–4579
  2. G.-L. Huang, K.-Y. Ting, N. Narayanam, D.-R. Wu, T.-E. Hsieh, K.-C. Tsai, D.-W. Yang, Q.-X. Tang, B.-K. Su, Y.-T. Kang, S.-J. Huang, C.-H. Chen, Y.-P. Chang, L.-S. Yang, Y.-C. Chao, E. Y. Li*, and Y.-H. Liu*, “Unexpected Magnetic Moments in Manganese-Doped (CdSe)13 Nanoclusters: Role of Ligands”, Angew. Chem. Int. Ed., 2025, 64(8), 64, e202420
  3. C.-Y. Liu* and E. Y. Li*, “High Selectivity in CO­2 Reduction to CO Using Metal-Decorated C3N4 Nanotubes”, ACS Appl. Energy Mater., 2024, 7(18), 8155-8162
  4. C.-Y. Liu* and E. Y. Li*, “Intrinsically Functionalized Fe/C3N4 Nanotubes Display pH-Dependent Oxygen Reduction Overpotentials”, ACS Appl. Energy Mater., 2024, 7(6), 2416-2422
  5. Y.-Y. Chen, Y.-C. Kung, M. Wang, Y.-C. Lo, Y.-T. Chia, C.-K. Wang, D.-G. Chen, J.-T. Cheng, P.-T. Chou*, C.-C Wu, E. Y. Li, B. Hu*, W.-Y. Hung*, K.-T. Wong*, “High-Efficiency Near-Infrared OLED Enabled by Exciplex-Forming Hosts and a New Organic Fluorescent Emitter”, Adv. Opt. Mater, 2024, 2303131
  6. A. Arya, S.-L. Hsu, C.-Y. Liu, M.-Y. Chang, J.-K. Chang*, E. Y. Li*, and Y.-S. Yu*, “Small Molecule Polycyclic Aromatic Hydrocarbons as Exceptional Long-cycle-life Li-ion Battery Anode Materials”, Small Structures, 2024, 2400273
  7. C.-H. Lu and E. Y. Li*, “A New Graph Theory to Unravel the Bulk-Boundary Correspondence of Graphene Nanoribbons”, Carbon, 2024, 230, 119624
  8. C.-C. Chen, Y.-S. Li, S.-C. Fang, B.-Y. Lin, C.-Y. Li, Y.-C. Liao, D.-G. Chen, Y.-R. Chen, , Y.-C. Kung, C.-C. Wu, Y. Lin, W.-Y. Hung, T.-L. Chiu, C.-F. Lin, E. Y. Li, T.-F. Guo, J.-H. Lee, K.-T. Wong*, and P.-T. Chou*, “High-Performance Deep-Blue OLEDs Harnessing Triplet-Triplet Annihilation Under Low Dopant Concentration”, Adv. Photonics Res., 2023, 4, 2200204
  9. D.-R. Wu, P. Yeh, Y.-T. Chen, C.-H. Lu, J.-Y. Hsiao, and E. Y. Li*, “Engineering Triangulene Building Blocks with Tunable Magnetic Exchange Coupling for All-Carbon-Based Molecular Spintronics”, J. Phys. Chem. C, 2023, 127, 13249-13255
  10. J.-Y. Hsiao†, C.-Y. Liu†, and E. Y. Li*, “Spintronic Interactions Between Topological Edge States in Chiral Carbon Nanotubes: A Natural Helical Symmetry Approach”, J. Mater. Chem. C, 2023, 11, 15001-15007
  11. C.-H. Huang, C.-C. Wu, E. Y. Li*and P.-T. Chou*, “Quest on Singlet Fission of Organic Sulfur-Containing Systems in the Higher Lying Singlet Excited State: An Application Prospect of Anti-Kasha Rule”, Phys. Chem. Chem. Phys., 2023, 25, 9115 – 9122
  12. C.-Y. Liu†, J.-Y. Hsiao†, and E. Y. Li*, “A global prediction of the Kataura plot for chiral carbon nanotubes: Topological family effect revealed in the natural helical crystal lattice scheme”, Carbon, 2023, 208, 72-81
  13. C.-C. Wu, E. Y. Li* and P.-T. Chou*, “Reducing the Reorganization Energy via Symmetry-Controlled pi-Electron Delocalization”, Chem. Sci., 2022, 13, 7181-7189
  14. 1. C.-H. Wang†, Z.-Y. Liu†, C.-H. Huang†, C.-T. Chen*, F.-Y. Meng, Y.-C. Liao, Y.-H. Liu, C.-C. Chang, E. Y. Li* and P.-T. Chou*, “Chapter Open for the Excited-State Intramolecular Thiol Proton Transfer in the Room-Temperature Solution”, J. Am. Chem. Soc., 2021, 143(32), 12715-12724
  15. X. Wu, B.-K. Su, D.-G. Chen, D. Liu, C.-C. Wu, Z.-X. Huang, T.-C. Lin, C.-H. Wu, M. Zhu, E. Y. Li, W.-Y. Hung*, W. Zhu*, P.-T. Chou*, “The role of Host-Guest Interactions in Organic Emitters Employing MR-TADF”, Nature Photonics, 2021, 15, 780-786
  16. S.-M. Jhan, H.-L.Hsu, C.-C. Chang* and E. Y. Li*, “Fischer-Tropsch Product Selectivity Modulation via an FeRh Nanocluster Composition Design”, J. Phys. Chem. C, 2020, 124(28), 15225-15230
  17. G.-Y. Du, C.-Y. Liu, and E. Y. Li*, “A DFT Investigation on the Origins of Solvent-Dependent Polysulfide Reduction Mechanism in Rechargeable Li-S Batteries”, Catalysts, 2020, 10, 911
  18. C.-H. Huang, C. C. Chang, and E. Y. Li*, “A Computational Exploration on the 1D TiS2(en) Nanostructure for Lithium Ion Batteries” Phys. Chem. Chem. Phys., 2020, 22, 12389
  19. X. Wu, C.-Y. Huang, D.-G. Chen, D. Liu, C. Wu, K.-J. Chou, B. Zhang, Y. Wang, Y. Liu, E. Y. Li, W. Zhu, and P.-T. Chou*, “Exploiting Racemism Enhanced Organic Room-Temperature Phosphorescence to Demonstrate Wallach’s Rule in the Lighting Chiral Chromophores”, Nature Commun., 2020, 11(1), 2145
  20. C.-Y. Liu and E. Y. Li*, “C-C Coupling Reactions Promoted by CNT-Supported Bimetallic Center in Fischer-Tropsch Synthesis”, Sustainable Energy Fuels, 2020, 4(6), 2607-3170
  21. 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, 11(1), 1638-1644 (2019)
  22. C.-J Huang and E. Y. Li*, “Molecular Design Principles towards Exo-Exclusive Diels-Alder Reactions”, RSC Advances, 2019, 9, 7246-7250
  23. 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, 9885-9894
  24. 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, 2244-2252
  25. 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, 140(34), 10740-10748 (2018)
  26. 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
  27. 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
  28. 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
  29. 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)
  30. 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)
  31. 吳其錡、李祐慈，〈黑體輻射的直觀理解〉，《科學月刊》2016年04月號556期
  32. E. Y. Li*, "Band Gap Engineering of Carbon Nanotubes via Regular Addition Patterns of Covalent Functional Groups" Carbon 100, 187-195 (2016)
  33. 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., 63(6), 465-471 (2016)
  34. 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)
  35. E. Y. Li*, “Systematic and efficient band tracing for chiral CNTs via natural helical crystal lattice model”, Carbon 110, 336-342 (2016)
  36. 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)
  37. 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)
  38. 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)
  39. E. Y. Li* and N. Marzari*, "A Natural Helical Crystal Lattice Model for Carbon Nanotubes", J. Chem. Theory Comput., 9(4), 1865-1871 (2013)
  40. S.-H. Chang, C.-F. Chang, J.-L. Liao, Y. Chi*, D.-Y. Zhou, L.-S. Liao*, T.-Y. Jiang, P.-T. Chou, E. Y. Li*, G.-H. Lee, T.-Y. Kuo, and P.-T. Chou*, "Emissive Osmium(II) Complexes with Tetradentate Bis(pyridylpyrazolate) Chelates", Inorg. Chem., 52(10), 5867-5875 (2013)
  41. L.-Y. Hsu, E. Y. Li, H. Rabitz. Single-Molecule Electric Revolving Door. Nano Lett. 13 (11), pp5020-5025 (2013)
  42. E. Y. Li* and N. Marzari*, "Conductance Switching and Many-Valued Logic in Porphyrin Assemblies", J. Phys. Chem. Lett., 4(18), 3039-3044 (2013)
  43. 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)
  44. E. Y. Li and N. Marzari*,"Improving the Electrical Conductivity of Carbon Nanotube Networks: A First-Principles Study", ACS Nano, 5(12), 9726-9736 (2011)

名稱 開始日期 結束日期 委託單位 編號 參與身份別
低維度碳基材料的自旋電子學：從分子設計、化學調控至材料應用(2/3) 2024/08/01 2025/07/31 國科會 NSTC 113-2113-M-003-008 - 主持人
分子間電荷轉移激發態放光偶極之探究與控制－分子間電荷轉移激發態 放光偶極之探究與控制(3/3) 2023/08/01 2024/07/31 國科會 NSTC 112-2113-M-002-004 協同/共同主持人
低維度碳基材料的自旋電子學：從分子設計、化學調控至材料應用(1/3) 2023/08/01 2024/12/31 國科會 NSTC 112-2113-M-003-014 主持人
以理論計算研究掌性奈米碳管支電子結構與催化應用(3/3) 2022/08/01 2023/07/31 國科會 MOST 111-2113-M-003-002 主持人
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) 2021/08/01 2022/07/31 國科會 MOST 110-2113-M-003-019 主持人
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) 2020/08/01 2022/07/31 MOST 109-2113-M-003-009 - 主持人
鋰基電池材料之第一原理設計與研究(3/3) 2019/08/01 2020/07/31 科技部(原國科會) MOST 106-2113-M-003-006-MY3 主持人
鋰基電池材料之第一原理設計與研究(2/3) 2018/08/01 2019/07/31 科技部(原國科會) MOST 106-2113-M-003-006-MY3 主持人
鋰基電池材料之第一原理設計與研究(1/3) 2017/08/01 2018/07/31 科技部(原國科會) MOST 106-2113-M-003-006-MY3 主持人
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 2017/08/01 2018/07/31 科技部(原國科會) MOST 105-2113-M-003-008 主持人
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) 2016/08/01 2017/07/31 科技部(原國科會) MOST 103-2113-M-003 -006 -MY2 主持人
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 2016/08/01 2017/07/31 科技部(原國科會) MOST 105-2113-M-003-008 主持人
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) 2015/08/01 2016/07/31 科技部(原國科會) MOST 103-2113-M-003 -006 -MY2 主持人
奈米與分子電子元件之理論設計研究 (2/2) 2014/08/01 2015/07/31 國科會 NSC101-2113-M-003-009-MY2 主持人
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) 2014/08/01 2015/07/31 科技部(原國科會) MOST 103-2113-M-003 -006 -MY2 主持人
奈米與分子電子元件之理論設計研究 (2/2) 2013/08/01 2014/07/31 國科會 NSC101-2113-M-003-009-MY2 主持人
奈米與分子電子元件之理論設計研究(1/2) 2012/11/01 2013/07/31 國科會 NSC101-2113-M-003-009-MY2 主持人