姓名 蔡明剛
實驗室電話 02-77346207
辦公室電話 02-77346217
聯絡地址 (11677) 台北市文山區汀州路四段88號
E-mail mktsai@ntnu.edu.tw
實驗室網頁 http://www.chem.ntnu.edu.tw/app-op/lab.php?Sn=64
類別 專任師資
職稱 副教授
研究領域 計算化學, 再生能源催化, 無機化學, 物理化學, 化學資訊學
學術專長 (1)高效能電腦模擬平行運算針對下列主題的研究:催化反應系統之理論設計, 二氧化碳回收, 水裂解反應
實驗室 計算無機化學實驗室 /


  1. 期刊論文
    1. "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,* submitted.
    2. "The Interplay between Polarizability and Hydrogen Bond Network of Water: Reparameterizing the Flexible Single Point-Charge Model by the Nonlinear Adaptive Force Matching Approach", I-Shou Huang (黃怡碩), Ming-Kang Tsai,* submitted.
    3. Ethane Oxidative Dehydrogenation Mechanism on MoO3(010) Surface: A First-Principle Study Using On-site Coulombic Correction, Chen-Cheng Liao (廖振成), Chun-Chih Chang (張鈞智), YongMan Choi* and Ming-Kang Tsai,* submitted.
    4. "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, accepted. 
    5. "CO2 Reduction Catalysis by Tunable Square-Planar Transition-Metal Complexes: A Theoretical Investigation Using Nitrogen-Substituted Carbon Nanotube Models", Yu-Te Chan (詹佑得), Ming-Kang Tsai,* Phys. Chem. Chem. Phys. 2017, 19, 29068-29076. (backcover)

    6. "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 2017, 22, 8.
    7. "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 (張鈞智), Chi-You Liu, Shiuan-Yau WuMing-Kang Tsai,* Phys. Chem. Chem. Phys. 2017, 19, 4989-4996 (backcover; 2017 PCCP HOT Articles).

    8. "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 (詹佑得), M.-K. Tsai,* K. Chen,* Org. Lett. 2016, 18, 3098-3101.
    9. "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 (詹佑得), H.-K. Chang (張翔凱), M.-K. Tsai,* K. Chen,* Org. Lett. 2016, 18, 3046-3049.
    10. "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 (盧恩平), J.-L. Kuo,* M.-K. Tsai,* J. Chin. Chem. Soc. 2016, 63, 488-498.
    11. "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 (梁哲銘), E.-P. Lu (盧恩平), M.-K. Tsai,* Chem. Phys. Lett. 2015, 630, 62-67.
    12. "A First-Principle Study of CO2 Binding by Monoethanolamine and Mono-n-propanolamine Solutions", H.-C. Li (黎學謙), M.-K. Tsai,* Chem. Phys. 2015, 452, 9-16.
    13. "Structural Evolution and Solvation of OH radical in Ionized Water Radical Cations (H2O)n+, n = 5 ~ 8", E.-P. Lu (盧恩平), P.-R. Pan, Y.-C. Li, M.-K. Tsai,* J.-L. Kuo,* Phys. Chem. Chem. Phys. 2014, 16, 18888-188956.
    14. "Assessment of Dispersion-Improved Exchange-Correlation Functionals for the Simulation of CO2 Binding by Alcoholamines", H.-C. Li (黎學謙), J.-D. Chai,* M.-K. Tsai,* Int. J. Quan. Chem. 2014, 114, 805-812 (cover).

    15. "Exploring the non-innocent character of electron rich pi-extended 8-oxyquinolate ligands in ruthenium(II) bipyridyl complexes", S. Bellinger-Buckley, T.-C. Chang (張財興), S. Bag, D. Schweinfurth,  W. Zhou, B. Torok; B. Sarkar, M.-K. Tsai,* J. Rochford,* Inorg. Chem. 2014, 53, 5556-5567.
    16. "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.
    17. "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.
    18. "Computational Investigation of CO Adsorption and Oxidation on Mn-CeO2(111) surface", L.-J. Hsu (徐令潔), M.-K. Tsai, Y.-H. Lu, H.-C. Chen,* J. Phys. Chem. C 2013, 117, 433-441.
    19. "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. 
    20. "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. 
    21. "Evaluation of a Ruthenium Oxyquinolate Architecture for Dye Sensitized Solar Cells" H. Zhao, J. Harney, Y.-T. Huang (黃鈺庭), J.-H. Yum, M. Nazeeruddin, M. Grätzel, M.-K. Tsai, J. Rochford,* Inorg. Chem. 2012, 51, 1-3.
    22. "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.
    23. "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.
    24. "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. 
    25. "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.
    26. "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.
    27. "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. 
    28. "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.
    29. "Electron attachment to (H2O)2Arn- clusters", M.-K. Tsai, F. Wang, K. D. Jordan,* J. Phys. Chem. A 2004, 108, 2912-2921.

  2. 其他
    1. International Conference on Computational Chemistry and Toxicology in Environmental Science, Taichung, 05/2018 (Invited talk)
    2. 交通大學應用化學系專題演講, 新竹, 10/2017 (Invited Talk)
    3. The 9th Conference of the Asian Cosortium on Computational Materials Science (ACCMS-9), Kuala Lumpur, 08/2017 (Invited talk)
    4. The 253rd American Chemical Society National Meeting, San Francisco, 04/2017 (Contributed poster)
    5. 中山大學化學系專題演講, 高雄, 12/2016 (Invited Talk)
    6. The 20th International Symposium on Homogeneous Catalysis, Kyoto, 07/2016 (Session chair & Poster)
    7. The International Chemical Congress of Pacific Basin Societies (Pacifichem) 2015, Honolulu, 12/2015 (Contributed talk)
    8. 台灣大學化學系暨中研院原分所專題演講, 台北, 12/2015 (Invited Talk)
    9. 第六屆兩岸理論化學與計算會議, 嘉義 , 01/2015 (Invited Talk)
    10. 高雄醫學大學醫藥暨應用化學系專題演講, 高雄, 11/2014 (Invited Talk)
    11. 國立政大附中專題演講, 台北, 10/2014 (Invited Talk)
    12. 化學動力小組秋季研討會, 彰化 , 09/2014(Invited Talk)
    13. The XXVI International Conference on Organometallic Chemistry (ICOMC 2014), Sapporo, Japan, 07/2014 (Contributed Poster)
    14. 第三屆長沙理論計算化學工作坊長沙, 06/2013 (Invited Talk)
    15. 國立交通大學應用化學系專題演講, 新竹, 03/2014 (Invited Talk)
    16. 中國科學院寧波材料技術與工程研究所, 寧波, 12/2013 (invied talk)
    17. 國立中央大學化學系專題演講, 中壢, 12/2013 (Invited Talk)
    18. The 8th General Meeting of Asian Consortium on Computational Materials Science - Virtual Organization, Sendai, Japan, 11/2013 (Invited Talk)
    19. Riken 理化學研究所 (Nakamura Lab), Tokyo, Japan, 11/2013 (Invited Talk)
    20. The 2013 International Workshop on Computational Science and Engineering, 國立台灣大學, 台北, 10/2013 (Invited Talk)
    21. The 15th Asian Chemical Congress, Singapore, 08/2013 (Invited Talk)
    22. The 6th Worldwide Chinese Theoretical and Computational Chemistry Conference (WCTCC), TamKang University, Taipei, 06/2013 (Invited Talk)
    23. 第二屆長沙理論計算化學工作坊, 長沙, 06/2013 (Invited Talk)
    24. 無機學門無機錯鹽研討會, 清華大學, 新竹, 04/2013 (Invited Talk)
    25. The 5th Asian Consotium for Computational Material Sciences (ACCMS), NTUST, Taipei, Taiwan, 01/2013 (Invited Talk)
    26. The 7th Singapore International Chemistry Conference, National University of Singapore, Singapore, 12/2012 (Invited Talk)
    27. 國網中心1993研究室開幕暨MD研討會, 新竹, 09/2012 (Invited Talk)
    28. 第五屆兩岸理論化學與計算會議, 西安, 08/2012 (Invited Talk)
    29. 第一屆長沙理論計算化學工作坊, 長沙, 06/2012 (Invited Talk)
    30. 先進材料設計與計算模擬整合平台研討會, 虎門科技, 新北市, 05/2012 (Invited Talk)
    31. Center for Quantum Science and Engineering seminar, 台灣大學物理系, 03/2012 (Invited Talk)
    32. 國家高速網路與計算中心用戶研討會, 新竹, 11/2011 (Invited Talk)
    33. 國立清華大學化學系專題演講, 新竹, 04/2011 (Invited Talk)
    34. 第四屆海峽兩岸理論化學與計算會議, 金門, 01/2011 (Invited Talk)
年度 計畫名稱 參與人 擔任之工作 計畫時間 補助/委託機構 附件檔案/參考連結 備註
2014大專學生研究計畫:以第一原理模擬探討甲烷在氧化鉬及其摻雜過度金屬表面之裂解機制(廖振成)蔡明剛指導教授2014年07月 ~
2014國家高速網路與計算中心大型運算計畫蔡明剛計劃主持人2014年01月 ~
2013Solar CO2 Reduction (SCO2RE) with Non-Innocent Ligand Transition Metal Photocatalysts蔡明剛協同主持人2013年09月 ~
2013大專學生研究計畫:凝態水離子化與其電子躍遷光譜特徵之第一原理模擬(林亮君)蔡明剛指導教授2013年07月 ~
2012奈米科技研究計畫: Exploring the Structures and Dynamics of Water at Interfaces蔡明剛協同主持人2011年12月 ~
2010科技部個人研究計畫蔡明剛計畫主持人2010年08月 ~
服務機關 職稱 部門/系所 擔任職務 起迄年月
國立台灣師範大學副教授化學系 2015年08月 ~
國立台灣師範大學助理教授化學系 2010年08月 ~ 2015年07月
中央研究院訪問學者原子分子科學研究所 2010年07月 ~ 2010年07月
美國能源部布魯克海文國家實驗室研究員化學系 2007年07月 ~ 2010年06月
美國能源部西北太平洋國家實驗室博士後研究員化學暨材料科學部 2005年12月 ~ 2007年07月
學校名稱 國別 系所 學位 起迄年月
匹茲堡大學美國化學系博士2000年08月 ~ 2005年12月
國立交通大學台灣應用化學系學士1997年09月 ~ 1993年06月
得獎年度 獎項名稱 頒獎單位
2016Guest editor of Journal of the Chinese Chemical Society 
  1. 期刊論文
  2. 學術研究計畫