Full Publication List (characters in Mandarin denoting group members; + denoting equal 1st authorship)

1. "機器學習對化學材料開發的應用", 林仰徹、葉宗融、洪聖軒、蔡宗翰、黃宇煥、蔡明剛*, 化學季刊 2025, DOI: 10.6623/chem.202512_83(4).004. (invited article)

2. "Modeling Solvatochromic Effect by a Two-Step Machine Learning Approach for Organic Chromophores", Zong-Rong Ye (葉宗融), Yu-Huan Huang (黃宇煥), Berlin Chen*, Ming-Kang Tsai*, ACS Eng. Au 2025, https://doi.org/10.1021/acsengineeringau.5c00087. (cover highlight)

3. "Feature-Driven Prediction of HOMO-LUMO Gaps in Transition-Metal Complexes Using the SLEET Model: A SMILES-Based Transformer Framework", Sheng-Hsuan Hung (洪聖軒), Zong-Rong Ye (葉宗融), Chi-Feng Cheng (鄭吉峰), An-Cheng Yang*, Berlin Chen*, Ming-Kang Tsai*, J. Chem. Theory Comput. 2025, 21, 6410-6420. (cover highlight)

4. "Electrophilic Halogenation of Allenoates and 3-Alkynoates: Synthesis of 1,4-Dicarbonyl (E)-3-Haloalkenes and Mechanistic Investigations", Paru Jamwal, Yumnam Nganthoinganbi (娜詠南), Ming-Kang Tsai*, Ramani Gurubrahamam*, J. Org. Chem. 2025, 90, 4545-4559.

5. "Cation- and CO2-assisted Electrochemical Synthesis of Clean, Shape-Controlled Cu Nanocrystals for Selective CO2 Reduction to C2+ Products", Wei-Ting Tu+, Tsung-Han Tsai (蔡宗翰)+, Ding-Huei Tsai, Yi-Ting Xie, Hsuan-Yu Liu, Ming-Kang Tsai*, Tsu-Chin Chou*, Yung-Tin (Frank) Pan*, J. Mater. Chem. A 2025, 13, 34827-34835.

6. "Medium Spin FeIII Regulating the Peroxide Selectivity in the Heterogeneous Oxygen Reduction Reaction of Spin-Polarized Fe-TAML Complexes", Cheng-Han Tso, Chih-Hung Hsu, Jiali Wang, Po-Yi Lin, Huang-Teng Lin, Nozomu Hiraoka, Ming-Kang Tsai*, Chih-Hsin Chen*, Hao Ming Chen*, Mater. Horiz. 2025, 12, 9808-9820.

7. "Selective Electrochemical Reduction of CO₂ to Ethanol via Atomic-Level Pd-Incorporated Cu Alloy Catalysts under Industrially Relevant Conditions", Hsin Huang, Tsung-Han Tsai (蔡宗翰), Zi-Yin Huang, Ming-Kang Tsai, Tsu-Chin Chou*, Chem. Eng. J. 2025, 523, 168675.

8. "MuFFIN: Multifaceted Pronunciation Feedback Model with Interactive Hierarchical Neural Modeling", Bi-Cheng Yan, Ming-Kang Tsai, Berlin Chen*, IEEE Trans. Audio Speech Lang. Process. 2025, 33, 4295-4310.

9. "Carbon-based materials derived from green and sustainable chemistry: Current perspectives for electrocatalysis and energy applications", Seyyed Mojtaba Mousavi*, Masoomeh Yari Kalashgrani, Ming-Kang Tsai, Wei-Hung Chiang*, Renew. Sustain. Energy Rev. 2025, 222, 116001.

10. "Intrinsic 77 K Phosphorescence Characteristics and Computational Modeling of Ru(II)-(Bidentate Cyclometalated-Aromatic Ligand) Chromophores: Their Relatively Low Nonradiative Rate Constants Originating from Low Spin-Orbit Coupling Driven Vibronic Coupling Amplitudes between Emitting and Ground States", Chi-Wei Yin, Li-Ting Zhuo, Jie Ying Chen, Yu-Hui Lin, Yu-Ting Lin, Hsing-Yin Chen,* Ming-Kang Tsai,* Yuan Jang Chen,* Inorg. Chem. 2024, 63, 21981-21993.

11. "Transition Metal Chelation Effect in MOF-253 Materials: Guest Molecule Adsorption Dynamics and Proposed Formic Acid Synthesis Investigated by Atomistic Simulations", Meng-Chi Hsieh (謝孟錡), Wei-Lun Liang (梁瑋倫), Chun-Chih Chang,* Ming-Kang Tsai,* Molecules 2024, 29, 3211. (invited article)

12. "A Computational Perspective on Carbon-Carbon Bond Formation by Single Cu Atom on Pd(111) Surface for CO Electrochemical Reduction", Chen-Cheng Liao (廖振成), Tsung-Han Tsai (蔡宗翰), Chun-Chih Chang,* Ming-Kang Tsai,* Inorganics 2023, 11, 378. (invited article)

13. "Enhanced Predictions for the Experimental Photophysical Data Using the Featurized Schnet-base Approach", Sheng-Hsuan Hung (洪聖軒), Zong-Rong Ye (葉宗融), Chi-Feng Cheng (鄭吉峰), Berlin Chen,* Ming-Kang Tsai,* J. Chem. Theory Comput. 2023, 19, 4559-4567. (cover highlight)

14. "Low Temperature Observation of the Excited State Decay of Ruthenium-(Mono-2,2′:6′,2″-Terpyridine) Ions with Innocent Ligands: DFT Modeling of a 3MLCT‑3MC Intersystem Crossing Pathway", Chi-Wei Yin,* Ming-Kang Tsai,* Yuan-Jang Chen,* ACS Omega 2023, 8, 11623-11633.

15. "The Use of Plate-type Electric Force Field for the Explicit Simulations of Electrochemical CO Dimerization on Cu(111) Surface", Chen-Cheng Liao (廖振成)+, Tsung-Han Tsai  (蔡宗翰)+, Chun-Chih Chang,* Ming-Kang Tsai,* Chem. Phys. 2023, 568, 111821.

16. "A Cost-Effective, Nanoporous, High-Entropy Oxide Electrode for Electrocatalytic Water Splitting", Bu-Jine Liu, Tai-Hsin Yin, Yu-Wei Lin, Chun-Wei Chang, Hsin-Chieh Yu, Yongtaek Lim, Hyesung Lee, Changsik Choi*, Ming-Kang Tsai, YongMan Choi*, Coatings 2023, 13, 1461.

17. "Formic Acid Generation from CO2 Reduction by MOF-253 Coordinated Transition Metal Complexes: A Computational Chemistry Perspective", Meng-Chi Hsieh (謝孟錡), Ranganathan Krishnan (任剛), Ming-Kang Tsai,* Catalysts 2022, 12, 890. (invited article)

18. "Assessment of Predicting Frontier Orbital Energies for Small Organic Molecules Using Knowledge-Based and Structural Information", Zong-Rong Ye (葉宗融), Sheng-Hsuan Hung (洪聖軒), Berlin Chen,* Ming-Kang Tsai,* ACS Eng. Au 2022, 2, 360-368. (cover highlight)

19. "以機器學習方法預測分子熔點的應用範例", Zong-Rong Ye (葉宗融), Ming-Kang Tsai,* 化學季刊 2020, 10, 78, 119-125. (invited article)

20. "Operando Time-resolved X-ray Absorption Spectroscopy to Unravel the Chemical Nature: Chemical State-Trapping Strategy Enabling the Highly Selective CO2 Reduction", Sheng-Chih Lin+, Chun-Chih Chang (張鈞智)+, Shih-Yun Chiu, Hsiao-Tien Pai (白孝天), Tzu-Yu Liao, Chia-Shuo Hsu, Ming-Kang Tsai,* Hao Ming Chen,* Nat. Commun. 2020, 11, 3235 (highlighted by editor, Nat. Catal. 2020, 3, 608).

21. "Superior Stability and Emission Quantum Yield (23% ± 3%) of Single-Layer 2D Tin Perovskite TEA2SnI4 via Thiocyanate Passivation", Jin-Tai Lin, Yu-Kai Hu, Cheng-Hung Hou, Chen-Cheng Liao (廖振成), Wei-Tsung Chuang, Ching-Wen Chiu,* Ming-Kang Tsai,* Jing-Jong Shyue,* Pi-Tai Chou,* small 2020, 2000903.

22. "PSb+P Ligand: A Platform for Stibenium to Transition Metal Interaction", Nagarjuna Srungavruksham, Yi-Hung Liu, Ming-Kang Tsai,* Ching-Wen Chiu,* Inorg. Chem. 2020, 59, 4468-4474.

23. "Predicting the Emission Wavelength of 10,000-plus Fluorescent Molecules by Clustering and Machine Learning Approaches", Zong-Rong Ye (葉宗融), I-Shou Huang, Yu-Te Chan, Zhong-Ji Li, Chen-Cheng Liao, Hao-Rong Tsai, Meng-Chi Hsieh, Chun-Chih Chang, Ming-Kang Tsai,* RSC Adv. 2020, 10, 23834-23841.

24. "Enantioselective Rhodium-Catalyzed Allylation of Aliphatic Imines: Synthesis of Chiral C-Aliphatic Homoallylic Amines", Wei-Sian Li, Ting-Shen Kuo, Meng-Chi Hsieh (謝孟錡), Ming-Kang Tsai, Ping-Yu Wu, Hsyueh-Liang Wu*, Org. Lett. 2020, 22, 5675-5679.

25. "Enhancing C-C Bond Formation by the Surface Strain: Investigating the C2 and C3 Intermediate Formation on the Strained Cu Surfaces", Yu-Te Chan (詹佑得), I-Shou Huang (黃怡碩), Ming-Kang Tsai,* Phys. Chem. Chem. Phys. 2019, 21, 22704-22710. (cover highlight)

26. "Harnessing Dielectric Confinement on Tin Perovskites to Achieve Emission Quantum Yield up to 21%", Jin-Tai Lin, Chen-Cheng Liao (廖振成), Chia-Shuo Hsu, Deng-Gao Chen, Hao Ming Chen,* Ming-Kang Tsai,* Pi-Tai Chou,* Ching-Wen Chiu,* J. Am. Chem. Soc. 2019, 141, 10324-10330.

27. "Highly Efficient Nitrogen and Carbon Coordinated N-Co-C Electrocatalyst on Reduced Graphene Oxide Derived from Vitamin-B12 for Hydrogen Evolution Reaction", Sabhapathy Palani,  Chen-Cheng Liao (廖振成), Wei-Fu Chen,* Tsu-chin Chou, Indrajit Shown, Amr Sabbah, Yan-Gu Lin, Jyh-Fu Lee, Ming-Kang Tsai, Kuei Hsien Chen,* Li-Chyong Chen,* J. Mat. Chem. A 2019, 7, 7179-7185.

28. "Model-Based Learning about Structures and Properties of Chemical Elements and Compounds via the Use of Augmented Realities", Mei-Hung Chiu*, Chin-Cheng Chou, Yi-Hung Chen, TaMin Hung, Wei-Tian Tang, Jin-Wei Hsu, Hongming Leonard Liaw, Ming-Kang Tsai, Chem. Teach. Int. 2019, 20180002.

29. "Asymmetric Synthesis of β-aryl β-imido Sulfones Using Rhodium Catalysts with Chiral Diene Ligands: Synthesis of Apremilast", Jin-Fong Syu, Balraj Gopula, Jia-Hong Jian, Wei-Sian Li, Ting-Shen Kuo, Ping-Yu Wu, Julian P Henschke, Meng-Chi Hsieh (謝孟錡), Ming-Kang Tsai, Hsyueh-Liang Wu, Org. Lett. 2019, 21, 4614-4618.

30. "Identification of Stabilizing High-valent Active Sites by Operando High-energy Resolution Fluorescence-detected X-ray Absorption Spectroscopy for High Efficient Water Oxidation", Sung-Fu Hung,+ Yu-Te Chan (詹侑得),+ Chun-Chih Chang (張鈞智), Ming-Kang Tsai,* Yen-Fa Liao, Nozomu Hiraoka, Chia-Shuo Hsu, Hao Ming Chen,* J. Am. Chem. Soc. 2018, 140, 17263-17270.

31. "A Computational Exploration on CO2 Reduction via CO Dimerization on Mixed-Valence Copper Oxide Surface", Chun-Chih Chang (張鈞智), Elise Y. Li,* Ming-Kang Tsai,* Phys. Chem. Chem. Phys. 2018, 20, 16906-16909. (cover highlight)

32. "Interplay between Polarizability and Hydrogen Bond Network of Water: Reparametrizing the Flexible Single-Point-Charge Water Model by the Nonlinear Adaptive Force Matching Approach", I-Shou Huang (黃怡碩), Ming-Kang Tsai,* J. Phys. Chem. A 2018, 122, 4654-4622.

33. "The Role of Metal-Oxo Intermediate to Oxygen Reduction Reaction Catalysis: A Theoretical Investigation Using Nitrogen-Substituted Carbon Nanotube Models", Yu-Te Chan (詹侑得), Ming-Kang Tsai*, Surf. Sci. 2018, 677, 301-305.

34. "Access to β2-Amino Acids via Enantioselective 1,4-Arylation of β-Nitroacrylates Catalyzed by Chiral Rhodium Catalysts", Jia-Hong Jian, Chih-Lung Hsu, Jin-Fong Syu, Ting-Shen Kuo, Ming-Kang Tsai, Ping-Yu Wu, Hsyueh-Liang Wu*, J. Org. Chem. 2018, 83, 12184-12191.

35. "Ethane Oxidative Dehydrogenation Mechanism on MoO3(010) Surface: A First-Principle Study Using On-Site Coulomb Correction", Chen-Cheng Liao (廖振成), Chun-Chih Chang (張鈞智), YongMan Choi*, Ming-Kang Tsai*, Surf. Sci. 2018, 674, 45-50.

36. "Dual‐Hole Excitons Activated Photoelectrolysis in Neutral Solution", Sung‐Fu Hung, Zhi‐Zhong Chen, Chun‐Chih Chang (張鈞智), Chia‐Shuo Hsu, Ming‐Kang Tsai, Chia‐Cheng Kang, Hao Ming Chen*, small 2018, 14, 1704047.

37. "CO2 Reduction Catalysis by Tunable Square-Planar Transition-Metal Complexes: A Theoretical Investigation Using Nitrogen-Substituted Carbon Nanotube Models", Yu-Te Chan (詹侑得), Ming-Kang Tsai*, Phys. Chem. Chem. Phys. 2017, 19, 29068-29076.

38. "Adsorption and Dehydrogenation of Ethane, Propane and Butane on Rh13 Clusters Supported on Unzipped Graphene Oxide and TiO2(110) – a DFT study", Chun-Chih Chang (張鈞智), Chi-You Liu, Shiuan-Yau Wu, Ming-Kang Tsai*, Phys. Chem. Chem. Phys. 2017, 19, 4989-4996.

39. "Solvation Dynamics of CO2(g) by Monoethanolamine at the Gas–Liquid Interface: A Molecular Mechanics Approach", I-Shou Huang (黃怡碩), Jia-Jen Li (李佳臻), Ming-Kang Tsai*, Molecules 2016, 22, 8.

40. "Dihydrooxazine N-Oxide Intermediates as Resting States in Organocatalytic Kinetic Resolution of Functionalized Nitroallylic Amines with Aldehydes", Ramani Gurubrahamam, Yan Ming Chen, Wan-Yun Huang, Yu-Te Chan (詹侑得), Hsiang-Kai Chang (張翔凱), Ming-Kang Tsai*, Kwunmin Chen*, Org. Lett. 2016, 18, 3046-3049.

41. "Organocascade Synthesis of Annulated (Z)-2-Methylenepyrans: Nucleophilic Conjugate Addition of Hydroxycoumarins and Pyranone to Branched Nitro Enynes via Allene Formation/Oxa-Michael Cyclization/Alkene Isomerization Sequence", Ramani Gurubrahamam, Bing-Fong Gao, Yan ming Chen, Yu-Te Chan (詹侑得), Ming-Kang Tsai*, Kwunmin Chen*, Org. Lett. 2016, 18, 3098-3101.

42. "The Spectroscopic Features of Ionized Water Medium: Theoretical Characterization and Implication Using (H2O)n+, n=3–4, Cluster Model", Piin‐Ruey Pan, En‐Ping Lu (盧恩平), Jer‐Lai Kuo*, Ming‐Kang Tsai*, J. Chin. Chem. Soc. 2016, 63, 488-498.

43. "Response of the Hydrogen Bond Network to the Ionization of Bulk Water: ab initio Molecular Dynamic Simulations Using H2S (aq)", Liang-Chun Lin (林亮君), Jer-Ming Liang (梁哲銘), En-Ping Lu (盧恩平), Ming-Kang Tsai*, Chem. Phys. Lett. 2015, 630, 62-67.

44. "A First-Principle Study of CO2 Binding by Monoethanolamine and Mono-n-propanolamine Solutions", Hsueh-Chien Li (黎學謙), Ming-Kang Tsai*, Chem. Phys. 2015, 452, 9-16.