Skip to main content

Department of Chemistry


LIN, Chih-Kai

LIN, Chih-Kai
Project Assistant Professor
Room A214, Chemistry Building
Research Interest

  • Fermi Resonance and Anharmonic Vibrational Spectra

  • Molecular Spectra of N-contained Heterocyclic Aromatic Compounds

  • Defect Centers in Nanodiamonds

Career and Service Experiences

  • BSc. (1999) and MSc. (2001), Department of Chemistry, National Taiwan University.

  • Ph.D. (2008), Taiwan International Graduate Program (TIGP), Academia Sinica, and Department of Chemistry, National Tsing Hua University. Advisor: Prof. Sheng Hsien Lin.

  • Postdoctoral Fellow (2008-2013), Department of Applied Chemistry, National Chiao Tung University.

  • Assistant Research Scholar (2013-2018), Center for Condensed Matter Sciences, National Taiwan University.

  • Postdoctoral Fellow (2018-2021), Institute of Atomic and Molecular Sciences, Academia Sinica.

  • Assistant Professor (2021-2022), Department of Applied Chemistry, National Yang Ming Chiao Tung University.

  • Assistant Professor (2022-present), Department of Chemistry, National Taiwan University.

Honors and Awards

  • 2018 Silver Award, Young Fellow Research Presentation, Institute of Atomic and Molecular Sciences, Academia Sinica.

  • 2021 Oral Award, Taiwan Theoretical and Computational Molecular Sciences Association.

Research Content
Selected Publications

  1. Chih-Kai Lin* and Jer-Lai Kuo,* “Anharmonic IR spectra of solvated ammonium and aminium ions: Resemblance between water and bisulfate solvations”, Phys. Chem. Chem. Phys. (2022), DOI: 10.1039/D2CP00663D

  2. Chih-Kai Lin,* Qian-Rui Huang, Michitoshi Hayashi, and Jer-Lai Kuo,* “An ab initio anharmonic approach to IR, Raman and SFG spectra of the solvated methylammonium ion”, Phys. Chem. Chem. Phys.23 (45), 25736-25747 (2021).

  3. Chih-Kai Lin,* Qian-Rui Huang, Ha-Quyen Nguyen, Jer-Lai Kuo,* and Asuka Fujii,* “Anharmonic coupling revealed by the vibrational spectra of solvated protonated methanol: Fermi resonance, combination bands, and isotope effect”, J. Phys. Chem. A125 (9), 1910-1918 (2021).

  4. Qian-Rui Huang, Ryunosuke Shishido, Chih-Kai Lin, Chen-Wei Tsai, Jake A. Tan, Fujii Asuka, and Jer-Lai Kuo,* “Strong Fermi resonance associated with proton motions revealed by vibrational spectra of asymmetric proton bound dimers”, Angew. Chem. Int. Ed.60 (4), 1936-1941 (2021).

  5. 林至闓、黃千睿、郭哲來*,〈全始非簡諧演算法─位能面與振動光譜的連結〉,《化學》第79卷第2期,133-151頁,2021年。

  6. Chih-Kai Lin,* Qian-Rui Huang, and Jer-Lai Kuo,* “Anharmonic coupling behind vibrational spectra of solvated ammonium: lighting up overtone states by Fermi resonance through tuning solvation environments”, Phys. Chem. Chem. Phys.22 (41), 24059-24069 (2020).

  7. Chih-Kai Lin,* Ryunosuke Shishido, Qian-Rui Huang, Asuka Fujii,* and Jer-Lai Kuo,* “Vibrational spectroscopy of protonated amine–water clusters: tuning Fermi resonance and lighting up dark states”, Phys. Chem. Chem. Phys.22 (38), 22035-22046 (2020).

  8. Cheng-chau Chiu,*Chih-Kai Lin, and Jer-Lai Kuo,* “Improved agreement between experimental and computational results for collision-induced dissociation mass spectrometry of cation-tagged hexoses”, Phys. Chem. Chem. Phys.22 (13), 6928-6941 (2020).

  9. Zhitao Shen,*Chih-Kai Lin, Chaoyuan Zhu,* and Sheng Hsien Lin, “First-principles study on sum-frequency generation spectroscopy of methanol adsorbed on TiO2 (110) surface: Effects of substrate and molecular coverages”, J. Chem. Phys.150 (18), 184112 (2019).

  10. Chih-Kai Lin,* “Pyridine vs N-hydrogenated pyridine moieties: Theoretical study of stability and spectroscopy of nitrogen-contained heterocyclic aromatic compounds and graphene nanoflakes”, ACS Omega3 (9), 12312-12319 (2018).

  11. Chih-Kai Lin,* “Theoretical study of nitrogen-doped graphene nanoflakes: Stability and spectroscopy depending on dopant types and flake sizes”, J. Comput. Chem.39 (20), 1387-1397 (2018).

  12. Chih-Kai Lin,* Jian Lei, Yu-De Lin, and Sheng Hsien Lin, “Electronic sum-frequency generation (ESFG) spectroscopy: Theoretical formulation of resonances with symmetry-allowed and symmetry-forbidden electronic excited states”, Mol. Phys.115 (15-16), 1803-1812 (2017).

  13. Chih-Kai Lin,* “Theoretical study of graphene nanoflakes with nitrogen and vacancy defects: Effects of flake sizes and defect types on electronic excitation properties”, J. Phys. Chem. C119 (48), 27131-27144 (2015).

  14. Chih-Kai Lin,* Michitoshi Hayashi, and Sheng Hsien Lin, “Theoretical formulation and simulation of electronic sum-frequency generation spectroscopy”, J. Phys. Chem. C117 (45), 23797-23805 (2013).

  15. Chih-Kai Lin,* Chun-Chi Shih, Yingli Niu, Min-Yeh Tsai, Ying-Jen Shiu, Chaoyuan Zhu, Michitoshi Hayashi, and Sheng Hsien Lin, “Theoretical study on structure and sum-frequency generation (SFG) spectroscopy of styrenegraphene adsorption system”, J. Phys. Chem. C117 (4), 1754-1760 (2013).

  16. Chih-Kai Lin,* Yingli Niu, Chaoyuan Zhu, Zhigang Shuai, and Sheng Hsien Lin, “The role of the 1Au state in the photoabsorption and relaxation of pyrazine”, Chem.-Asian J.6 (11), 2977-2985 (2011).

  17. Chih-Kai Lin,* Jun Li, Zheyan Tu, Xiangyuan Li, Michitoshi Hayashi, and Sheng Hsien Lin, “A theoretical search for stable bent and linear structures of low-lying electronic states of titanium dioxide (TiO2) molecule”, RSC Advances1 (7), 1228-1236 (2011).

  18. Jun Li, Chih-Kai Lin,* Xiang Yuan Li,* Chao Yuan Zhu, and Sheng Hsien Lin, “Symmetry forbidden vibronic spectra and internal conversion in benzene”, Phys. Chem. Chem. Phys.12 (45), 14967-14976 (2010).

  19. Chih-Kai Lin,* Ming-Chung Li, Masahiro Yamaki, Michitoshi Hayashi, and Sheng Hsien Lin, “A theoretical study on the spectroscopy and the radiative and non-radiative relaxation rate constants of the S01A1 ― S11A2 vibronic transitions of formaldehyde”, Phys. Chem. Chem. Phys.12 (37), 11432-11444 (2010).

  20. Chih-Kai Lin,* Huan-Cheng Chang, M. Hayashi, and S.H. Lin, “Excitation properties of the H3 defect center in diamond: A theoretical study”, Chem. Phys. Lett.475 (1-3), 68-72 (2009).

  21. Chih-Kai Lin,* Yi-Hsieh Wang, Huan-Cheng Chang, M. Hayashi, and S. H. Lin, “One- and two-photon absorption properties of diamond nitrogen-vacancy defect centers: A theoretical study”, J. Chem. Phys.129 (12), 124714 (2008).

  22. Chih-Kai Lin,* Huan-Cheng Chang, and S. H. Lin, “Symmetric double-well potential model and its application to vibronic spectra: Studies of inversion modes of ammonia and nitrogenvacancy defect centers in diamond”, J. Phys. Chem. A111 (38), 9347-9354 (2007).

  23. Chih-Kai Lin, Chih-Che Wu, Yi-Sheng Wang, Yuan T. Lee, Huan-Cheng Chang,* Jer-Lai Kuo,* and Michael L. Klein, “Vibrational predissociation spectra and hydrogen-bond topologies of H+(H2O)9-11”, Phys. Chem. Chem. Phys. 7 (5), 938-944 (2005).

  24. Chih-Che Wu, Chih-Kai Lin, Huan-Cheng Chang,* Jyh-Chiang Jiang,* Jer-Lai Kuo,* and Michael L. Klein, “Protonated clathrate cages enclosing neutral water molecules: H+(H2O)21 and H+(H2O)28”, J. Chem. Phys. 122 (7), 074315 (2005).

  25. Chih-Kai Lin, Cheng-Liang Huang, Jyh-Chiang Jiang, A. H. H. Chang, Yuan T. Lee, S. H. Lin, and Chi-Kung Ni,* “Photoisomerization and photodissociation of toluene in molecular beam”, J. Am. Chem. Soc.124 (15), 4068-4075 (2002).

Update: 2023-11-17