蔡明刚
姓名 蔡明刚
电子邮件 mktsai@ntnu.edu.tw
联络电话 02-77496217
网站 http://twitter.com/MKTLabTW
实验室电话 02-77496207
职称 特聘教授
研究领域 计算化学, 化学资讯学, 无机化学, 物理化学, 再生能源催化, 
学术专长
  1. 高效能电脑模拟平行运算针对下列主题的研究:催化反应系统之理论设计, 二氧化碳回收, 水裂解反应
  2. 有机无机复合材料的多尺度力场函数校正的数值方法
  3. 人工智能算法在化学的开发应用
实验室 计算化学与化学资讯学研究室
  1. "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), Ming-Kang Tsai,* (submitted).

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

  3. "Assessment of Predicting Frontier Orbital Energies for Small Organic Molecules Using Knowledge-Based and Structural Information", Zong-Rong Ye (叶宗融), Sheng-Hsuan Hung (洪圣轩), Berlin Chen,* Ming-Kang Tsai,* ACS Engineering Au 2022, 2, 360-368. (cover highlight; https://pubs.acs.org/toc/aeacb3/2/4)

  4. ACS-Eng-Webpage

  5. "以机器学习方法预测分子熔点的应用范例", Zong-Rong Ye (叶宗融), Ming-Kang Tsai,* 化学季刊  2020, 10, 78, 119-125 (invited article).

  6. "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 (张钧智),+ 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 (+ denotes equal contribution; highlighted by editor, Nat. Catal. 2020, 3, 608).
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  7. "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,* and Pi-Tai Chou,* small 2020, 2000903 (+ denotes equal contribution).

  8. "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.

  9. "Predicting the Emission Wavelength of 10,000-plus Fluorescent Molecules by Clustering and Machine Learning Approaches", Zong-Rong Ye (叶宗融), 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.

  10. "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 (黄怡硕), Ming-Kang Tsai,* Phys. Chem. Chem. Phys. 2019, 21, 22704-22710. (cover highlight)
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  11. "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.

  12. "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.

  13. "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 (张钧智), Ming-Kang Tsai,* Yen-Fa Liao, Nozomu Hiraoka, Chia-Shuo Hsu, Hao Ming Chen,* J. Am. Chem. Soc. 2018, 140, 17263-17270. (+ denotes equal contribution)

  14. "Model-based Learning about Structures and Properties of Chemical Elements and Compounds via the Use of Augmented Realities",  Mei-Hung Chiu,* Chin-Cheng Chou, I-Hong Chen, Ta Min Hung, Chin-Wei Hsu, Hongming Liaw, Ming-Kang Tsai, Chem. Teacher Int. 2018, 20180002.

  15. "Access to β2-Amino Acids via Enantioselective 1,4-Arylation of β–Nitroacrylates Catalyzed by Chiral Rhodium Catalysts", J.-H. Jian, C.-L. Hsu, J.-F. Syu, T.-S. Kuo, M.-K. Tsai, P.-Y. Wu, H.-L. Wu,* J. Org. Chem. 2018, 83, 12184-12191.

  16. "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,* Surface Science 2018, 677, 301-305.

  17. "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 (张钧智), YongMan Choi,* and Ming-Kang Tsai,* Surface Science 2018, 674, 45-50.

  18. "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 (黄怡硕), Ming-Kang Tsai,* J. Phys. Chem. A 2018, 122, 4654-4622.

  19. "A Computational Exploration on CO2 Reduction via CO Dimerization on Mixed-Valence Copper Oxide Surface", Chun-Chih Chang (张钧智), Elise Y. Li,* Ming-Kang Tsai,* Phys. Chem. Chem. Phys. 2018, 20, 16906-16909. (cover highlight)
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  20. "Dual-hole Excitons Activated Photoelectrolysis in Neutral Solution", Sung-Fu Hung, Zhi-Zhong Chen, Chun-Chih Chang (张钧智), Chia-Shuo Hsu, Ming-Kang Tsai, Chia-Cheng Kang, Hao Ming Chen,* small 2018, 14, 1704047. (frontspiece highlight) 

  21. "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. (cover highlight)
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  22. "Solvation Dynamics of CO2(g) by Monoethanolamine at the Gas–Liquid Interface: A Molecular Mechanics Approach", I-Shou Huang (黄怡硕), Jia-Jen Li (李佳臻), Ming-Kang Tsai,* Molecules 2017, 22, 8.

  23. "Adsorption and Dehydrogenation of Ethane, Propane and Butane on Rh13 Clusters Supported on Unzipped Graphene Oxide and TiO2(110) – A DFT Study", Chun-Chi Chang (张钧智), Chi-You Liu, Shiuan-Yau Wu, Ming-Kang Tsai,* Phys. Chem. Chem. Phys. 2017, 19, 4989-4996. (cover highlight; 2017 PCCP hot article)
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  24. "Dihydrooxazine N-Oxide Intermediates as Resting States in Organocatalytic Kinetic Resolution of Functionalized Nitroallylic Amines with Aldehydes", R. Gurubrahamam, Y. M. Chen, W.-Y. Huang, Y.-T. Chan (詹侑得), H.-K. Chang (张翔凯), M.-K. Tsai,* K. Chen,* Org. Lett. 2016, 18, 3046-3049.

  25. "Organocascade Synthesis of Annulated (Z)-2-Methylenepyrans: Nucleophilic Conjugate Addition of Hydroxy Coumarins and Pyranone to Branched Nitroenynes via Allene Formation/oxa-Michael Cyclization/Alkene Isomerization Sequence", R. Gurubrahamam, B.-F. Gao, Y. M. Chen, Y.-T. Chan (詹侑得), M.-K. Tsai,* K. Chen,* Org. Lett. 2016, 18, 3098-3101.

  26. "The Spectroscopic Features of Ionized Water Medium: Theoretical Characterization and Implication Using (H2O)n+, n = 3-4, Cluster Model", P.-R. Pan, E.-P. Lu (卢恩平), J.-L. Kuo,* M.-K. Tsai,* J. Chin. Chem. Soc. 2016, 63, 488-498.

  27. "Response of the Hydrogen Bond Network to the Ionization of Bulk Water: ab initio Molecular Dynamic Simulations Using H2S(aq)", L.-J. Lin (林亮君), J.-M. Liang (梁哲铭), E.-P. Lu (卢恩平), M.-K. Tsai,* Chem. Phys. Lett. 2015, 630, 62-67.

  28. "A First-Principle Study of CO2 Binding by Monoethanolamine and Mono-n-propanolamine Solutions", H.-C. Li (黎学谦), M.-K. Tsai,* Chem. Phys. 2015, 452, 9-16.

  29. "Structural Evolution and Solvation of OH radical in Ionized Water Radical Cations (H2O)n+, n = 5 ~ 8", E.-P. Lu (卢恩平), P.-R. Pan, Y.-C. Li, M.-K. Tsai,* J.-L. Kuo,* Phys. Chem. Chem. Phys. 2014, 16, 18888-188956.

  30. "Assessment of Dispersion-Improved Exchange-Correlation Functionals for the Simulation of CO2 Binding by Alcoholamines", H.-C. Li (黎学谦), J.-D. Chai,* M.-K. Tsai,* Int. J. Quan. Chem. 2014, 114, 805-812 (cover highlight)
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  31. "Exploring the non-innocent character of electron rich pi-extended 8-oxyquinolate ligands in ruthenium(II) bipyridyl complexes", S. Bellinger-Buckley, T.-C. Chang (张财兴), S. Bag, D. Schweinfurth,  W. Zhou, B. Torok; B. Sarkar, M.-K. Tsai,* J. Rochford,* Inorg. Chem. 2014, 53, 5556-5567.

  32. "Tuning oxyquinolate non-innocence at the ruthenium polypyridyl core", H. C. Zhao, B.-L. Fu (傅弼豊), D. Schweinfurth, J. P. Harney, B. Sarkar, M.-K. Tsai,* J. Rochford,* Eur. J. Inorg. Chem. 2013, 2013, 4410-4420.

  33. "Investigation of Monomeric versus Dimeric fac-Rhenium(I) Tricarbonyl Systems containing the Noninnocent 8-Oxyquinolate Ligand" H. Zhao, B. Mello, B.-L. Fu (傅弼豊), H. Chowdhury, D. Szalda, M.-K. Tsai, D. Grills, J. Rochford,* Organometallics 2013, 32, 1832-1841.

  34. "Computational Investigation of CO Adsorption and Oxidation on Mn-CeO2(111) surface", L.-J. Hsu (徐令洁), M.-K. Tsai, Y.-H. Lu, H.-C. Chen,* J. Phys. Chem. C 2013, 117, 433-441.

  35. "The Dynamics and Spectroscopic Fingerprint of Hydroxide Radical Generation through Water Dimer Ionization: ab initio Molecular Dynamic Simulation Study", M.-K. Tsai,* J.-L. Kuo,* J.-M. Lu, Phys. Chem. Chem. Phys. 2012, 14, 13402-13408. 

  36. "Assessment of Density Functional Approximations for the Hemibonded Structure of Water Dimer Radical Cation" P.-R. Pan, Y.-S. Lin, M.-K. Tsai, J.-L. Kuo,* J.-D. Chai,* Phys. Chem. Chem. Phys. 2012, 14, 10705-10712. 

  37. "Evaluation of a Ruthenium Oxyquinolate Architecture for Dye Sensitized Solar Cells" H. Zhao, J. Harney, Y.-T. Huang (黄钰庭), J.-H. Yum, M. Nazeeruddin, M. Grätzel, M.-K. Tsai, J. Rochford,* Inorg. Chem. 2012, 51, 1-3.​

  38. "Oxidation State Characterization of Ruthenium 2-Iminoquinone Complexes through Experimental and Theoretical Studies", J. Rochford, M.-K. Tsai, D. J. Szalda, J. L. Boyer, J. T. Muckerman, E. Fujita,* Inorg. Chem. 2010, 49, 860-869.

  39. "Ruthenium complexes with non-innocent ligands: Electron distribution and implications for catalysis", J. L. Boyer, J. Rochford, M.-K. Tsai, J. T. Muckerman, E. Fujita,* Coord. Chem. Rev. 2010, 254, 309-330.

  40. "Mechanism of Water Oxidation by Single-Site Ruthenium Complex Catalysts", J. J. Concepcion, M.-K. Tsai, J. T. Muckerman, T. J. Meyer,* J. Am. Chem. Soc. 2010, 132, 1545-1557. 

  41. "Characterization of Redox States of Ru(OH2)(Q)(tpy)2+ (Q=3,5-di-tert-butyl-1,2-benzoquinone, tpy=2,2':6',2''-terpyridine) and Related Species through Experimental and Theoretical Studies", M.-K. Tsai, J. Rochford, D. E. Polyansky, T. Wada, K. Tanaka, E. Fujita, J. T. Muckerman,* Inorg. Chem. 2009, 48, 4372-4383.

  42. "Signature OH absorption spectrum from cluster models of solvation: A solvent-to-solute charge transfer state", M.-K. Tsai, K. Kowalski, M. Valiev, M. Dupuis,* J. Phys. Chem. A 2007, 111, 10478-10482.

  43. "Hybrid approach for free energy calculations with high-level methods: Application to the SN2 reaction of CHCl3 and OH in water", M. Valiev,* B. C. Garrett, M.-K. Tsai, K. Kowalski, S. M. Kathmann, G. K. Schenter, M. Dupuis, J. Chem. Phys. 2007, 127, 051102. 

  44. "Infrared photodissociation spectroscopy of Mg+(H2O)Arn complexes: Isomers in progressive microsolvation", N. R. Walker, R. S. Walters, M.-K. Tsai, K. D. Jordan, M. A. Duncan,* J. Phys. Chem. A 2005, 109, 7057-7067.

  45. "Electron attachment to (H2O)2Arn clusters", M.-K. Tsai, F. Wang, K. D. Jordan,* J. Phys. Chem. A 2004, 108, 2912-2921.

  1. The 25th International Annual Symposium on Computational Science and Engineering (ANSCSE25), Khon Kaen, Thailand, 06/2022 (Invited online talk)
  2. 台湾大学凝态中心专题演讲,台北, 05/2022 (Invited Talk)
  3. 辅仁大学化学系专题演讲,新北市, 04/2022 (Invited Talk)
  4. 中国文化大学化学工程与材料工程系专题演讲,台北, 03/2022 (Invited Talk)
  5. The 2nd CSLT-CSJ Joint Symposium, virtual meeting, 03/2021 (Invited Talk)
  6. 清华大学分析与环境 科学研究所专题演讲,新竹, 09/2020 (Invited Talk)
  7. The 5th International Conference on Molecular Simulation (ICMS 2019), Jeju, Korea 11/2019 (Invited talk)
  8. 淡江大学化学系专题演讲, 新北市, 02/2019 (Invited Talk)
  9. The 43rd International Conference on Coordination Chemistry (ICCC 2018), Sendai, 08/2018 (Contributed talk)
  10. School of Energy and Environmetal Science (Sit Lab), City University of Hong Kong, Hong Kong, 06/2018 (Invited talk). 
  11. 交通大学应用化学系专题演讲, 新竹, 10/2017 (Invited Talk)
  12. The 9th Conference of the Asian Cosortium on Computational Materials Science (ACCMS-9), Kuala Lumpur, 08/2017 (Invited talk)
  13. The 253rd American Chemical Society National Meeting, San Francisco, 04/2017 (Contributed poster)
  14. 中山大学化学系专题演讲, 高雄, 12/2016 (Invited Talk)
  15. The 20th International Symposium on Homogeneous Catalysis, Kyoto, 07/2016 (Session chair & Poster)
  16. The International Chemical Congress of Pacific Basin Societies (Pacifichem) 2015, Honolulu, 12/2015 (Contributed talk)
  17. 台湾大学化学系暨中研院原分所专题演讲, 台北, 12/2015 (Invited Talk)
  18. 第六届两岸理论化学与计算会议, 嘉义 , 01/2015 (Invited Talk)
  19. 高雄医学大学医药暨应用化学系专题演讲, 高雄, 11/2014 (Invited Talk)
  20. 国立政大附中专题演讲, 台北, 10/2014 (Invited Talk)
  21. 化学动力小组秋季研讨会, 彰化 , 09/2014(Invited Talk)
  22. The XXVI International Conference on Organometallic Chemistry (ICOMC 2014), Sapporo, Japan, 07/2014 (Contributed Poster)
  23. 第三届长沙理论计算化学工作坊长沙, 06/2013 (Invited Talk)
  24. 国立交通大学应用化学系专题演讲, 新竹, 03/2014 (Invited Talk)
  25. 中国科学院宁波材料技术与工程研究所, 宁波, 12/2013 (invied talk)
  26. 国立中央大学化学系专题演讲, 中坜, 12/2013 (Invited Talk)
  27. The 8th General Meeting of Asian Consortium on Computational Materials Science - Virtual Organization, Sendai, Japan, 11/2013 (Invited Talk)
  28. Riken 理化学研究所 (Nakamura Lab), Tokyo, Japan, 11/2013 (Invited Talk)
  29. The 2013 International Workshop on Computational Science and Engineering, 国立台湾大学, 台北, 10/2013 (Invited Talk)
  30. The 15th Asian Chemical Congress, Singapore, 08/2013 (Invited Talk)
  31. The 6th Worldwide Chinese Theoretical and Computational Chemistry Conference (WCTCC), TamKang University, Taipei, 06/2013 (Invited Talk)
  32. 第二届长沙理论计算化学工作坊长沙, 06/2013 (Invited Talk)
  33. 无机学门无机错盐研讨会清华大学新竹, 04/2013 (Invited Talk)
  34. The 5th Asian Consotium for Computational Material Sciences (ACCMS), NTUST, Taipei, Taiwan, 01/2013 (Invited Talk)
  35. The 7th Singapore International Chemistry Conference, National University of Singapore, Singapore, 12/2012 (Invited Talk)
  36. 国网中心1993研究室开幕暨MD研讨会新竹, 09/2012 (Invited Talk)
  37. 第五届两岸理论化学与计算会议西安, 08/2012 (Invited Talk)
  38. 第一届长沙理论计算化学工作坊长沙, 06/2012 (Invited Talk)
  39. 先进材料设计与计算模拟整合平台研讨会虎门科技新北市, 05/2012 (Invited Talk)
  40. Center for Quantum Science and Engineering seminar, 台湾大学物理系, 03/2012 (Invited Talk)
  41. 国家高速网络与计算中心用户研讨会新竹, 11/2011 (Invited Talk)
  42. 国立清华大学化学系专题演讲新竹, 04/2011 (Invited Talk)
  43. 第四届海峡两岸理论化学与计算会议金门, 01/2011 (Invited Talk)
年度 计画名称 参与人 职称/担任之工作 计画期间 补助/委讬或合作机构
2022 碳平衡之新颖触媒开发(2/3) 台大化学系、台科大化工系 主持人 2021.08 ~ 2022.07 科技部(原国科会)
2022 以多尺度计算化学工具对单原子催化剂进行二氧化碳电还原催化反应的整合解析(2/4) 主持人 2021.08 ~ 2022.07 科技部(原国科会)
2021 碳平衡之新颖触媒开发(1/3) 台大化学系、台科大化工系 主持人 2020.08 ~ 2021.07 科技部(原国科会)
2021 以多尺度计算化学工具对单原子催化剂进行二氧化碳电还原催化反应的整合解析(1/4) 交通大学 主持人 2020.08 ~ 2021.07 科技部(原国科会)
2020 以铜基底的催化剂还原二氧化碳至多碳型碳氢化合物的多尺度计算研究(2/2) 主持人 2019.08 ~ 2020.07 科技部(原国科会)
2019 以铜基底的催化剂还原二氧化碳至多碳型碳氢化合物的多尺度计算研究(1/2) 主持人 2018.08 ~ 2019.12 科技部(原国科会)
2018 从二氧化碳的电化学还原机制到选择性碳碳键的生成:相关铜电极表面 上之氧化还原理论模拟 主持人 2017.08 ~ 2018.07 科技部(原国科会)
2017 针对碳材为基底的催化反应器,以计算化学方法探索其合成路径与催化 表现 主持人 2016.08 ~ 2017.07 科技部(原国科会)
2016 连接均相与异相催化反应:以碳奈米管为材料,设计可调控式再生能源催化反应噐之理论计算研究 主持人 2015.08 ~ 2016.07 国科会
2015 连接均相与异相催化反应:以碳奈米管为材料,设计可调控式再生能源催化反应噐之理论计算研究 主持人 2014.08 ~ 2015.07 国科会
2014 二氧化碳捕捉暨还原催化之接口效应:以高效能计算为工具沿其反应路径之基本学理探讨 主持人 2013.08 ~ 2014.07 国科会
2013 二氧化碳捕捉暨还原催化之接口效应:以高效能计算为工具沿其反应路径之基本学理探讨 主持人 2012.08 ~ 2013.07 国科会
2012 二氧化碳捕捉暨还原催化反应:以第一原理模拟碳元素回收之基础研究 主持人 2011.08 ~ 2012.07 国科会
2012 因应全球暖化的中小学跨领域节能减碳课程与数码教材之研发与推广(1/3) 化学系等 协同/共同主持人 2011.04 ~ 2012.03 国科会
2011 二氧化碳捕捉暨还原催化反应:以第一原理模拟碳元素回收之基础研究 主持人 2010.12 ~ 2011.07 国科会
国家 学校名称 系所 学位 期间
美国 匹兹堡大学 化学系 博士 2000.08 ~ 2005.12
台湾 国立交通大学 应用化学系 学士 1993.09 ~ 1997.06
台湾 国立科园实中 高中 1990.09 ~ 1993.06
服务机关名称 单位 职务 期间
天主教辅仁大学 化学系 兼任教授 2021.09 ~ 2023.01
国立台湾师范大学 化学系 教授 2019.02 ~ 迄今
国立台湾师范大学 化学系 副教授 2015.08 ~ 2019.01
国立台湾师范大学 化学系 助理教授 2010.08 ~ 2015.07
中央研究院 原子分子科学研究所 访问学者 2010.07 ~ 2010.07
布鲁克海文国家实验室 (US) 化学系 研究员 2007.07 ~ 2010.06
西北太平洋国家实验室 (US) 化学暨材料部门 博士后研究员 2006.01 ~ 2007.06
东京威力科创 (TEL-TW) 蚀刻部门 制程工程师 2000.01 ~ 2000.06