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Name Ming-Kang (Brad) Tsai
Lab TEL 02-77346207
Office TEL 02-77346217
FAX No.  
E-mail mktsai@ntnu.edu.tw
Lab. Website http://www.chem.ntnu.edu.tw/app-op/lab.php?Sn=64
Classification Full-Time
Title Associate Professor
Research Computational Chemistry, Renewable Energy Catalysis, Inorganic Chemistry, Physical Chemistry, Interfacial Chemistry
Research Specialization (1) High performance parallel computing in the following topics: molecular/material design for catalytic reactions, CO2 recycling, interfacial proton/electron transfer, water splitting.
(2) Molecular and materials design by machine learning algorithm and chemical informatics.
Laboratory Computational Inorganic Chemistry Laboratory /

Academic Researches

  1. Journal Articles
    1. "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, 2018. (submitted)
    2. "The Role of Metal-Oxo Intermediate to Oxygen Reduction Reaction Catalysis: A Theoretical Investigation Using Nitrogen-Substituted Carbon Nanotube Models", Yu-Te Chan (詹佑得), Ming-Kang Tsai,* Surface Science 2018, DOI 10.1016/j.susc.2018.07.015.
    3. "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)

    4. "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.
    5. "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,* and Ming-Kang Tsai,* Surface Science 2018, 674, 45-50.
    6. "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 and Hao Ming Chen,* Small 201814, 1704047 (Frontispiece highlight).
    7. "CO2 Reduction Catalysis by Tunable Square-Planar Transition-Metal Complexes: A Theoretical Investigation Using Nitrogen-Substituted Carbon Nanotube Models", Yu-Te Chan, Ming-Kang Tsai,* Phys. Chem. Chem. Phys. 2017, 19, 29068-29076 (Cover highlight).
    8. "Solvation Dynamics of CO2(g) by Monoethanolamine at the Gas–Liquid Interface: A Molecular Mechanics Approach", I-Shou Huang, Jia-Jen LiMing-Kang Tsai,* Molecules 2017, 22, 8. 
    9. "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, Chi-You Liu, Shiuan-Yau WuMing-Kang Tsai,* Phys. Chem. Chem. Phys. 2017, 19, 4989-4996 (Cover highlight; 2017 PCCP HOT Articles).

    10. "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, M.-K. Tsai,* K. Chen,* Org. Lett. 2016 (accepted). 
    11. "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, H.-K. Chang, M.-K. Tsai,* K. Chen,* Org. Lett. 2016 (accepted).
    12.  "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 J.-L. Kuo,* M.-K. Tsai,* J. Chin. Chem. Soc. 2016, 63, 488-498.
    13. "Response of the Hydrogen Bond Network to the Ionization of Bulk Water: ab initio Molecular Dynamic Simulations Using H2S(aq)", L.-J. Lin, J.-M. LiangE.-P. Lu, M.-K. Tsai,Chem. Phys. Lett. 2015, 630, 62-67.
    14. "A First-Principle Study of CO2 Binding by Monoethanolamine and Mono-n-propanolamine Solutions", H.-C. Li, M.-K. Tsai,* Chem. Phys. 2015452, 9-16.
    15. "Structural Evolution and Solvation of OH radical in Ionized Water Radical Cations (H2O)n+, n = 5 ~ 8", E.-P. Lu, P.-R. Pan, Y.-C. Li, M.-K. Tsai,* J.-L. Kuo,* Phys. Chem. Chem. Phys. 2014, 16, 18888-188956.
    16.  "Assessment of Dispersion-Improved Exchange-Correlation Functionals for the Simulation of CO2 Binding by Alcoholamines", H.-C. Li, J.-D. Chai,* M.-K. Tsai,* Int. J. Quan. Chem, 2014, 114, 805-812 (Cover highlight).

    17.  "Exploring the non-innocent character of electron rich pi-extended 8-oxyquinolate ligands in ruthenium(II) bipyridyl complexes", S. Bellinger-Buckley, T.-C. Chang, S. Bag, D. Schweinfurth,  W. Zhou, B. Torok; B. Sarkar, M.-K. Tsai,* J. Rochford,* Inorg. Chem. 2014, 53, 5556-5567.
    18. "Tuning oxyquinolate non-innocence at the ruthenium polypyridyl core", H. C. Zhao, B.-L. Fu, D. Schweinfurth, J. P. Harney, B. Sarkar, M.-K. Tsai,* J. Rochford,* Eur. J. Inorg. Chem. 2013, 2013, 4410-4420.
    19. "Investigation of Monomeric versus Dimeric fac-Rhenium(I) Tricarbonyl Systems containing the Noninnocent 8-Oxyquinolate Ligand" H. Zhao, B. Mello, B.-L. Fu, H. Chowdhury, D. Szalda, M.-K. Tsai, D. Grills, J. Rochford,* Organometallics 2013, 32, 1832-1841.
    20.  "Computational Investigation of CO Adsorption and Oxidation on Mn-CeO2(111) surface", L.-J. Hsu, M.-K. Tsai, Y.-H. Lu, H.-C. Chen*, J. Phys. Chem. C, 2013, 117, 433-441.
    21. "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. 
    22.  "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. 
    23. "Evaluation of a Ruthenium Oxyquinolate Architecture for Dye Sensitized Solar Cells" H. Zhao, J. Harney, Y.-T. Huang, J.-H. Yum, M. Nazeeruddin, M. Grätzel, M.-K. Tsai, J. Rochford*,Inorg. Chem. 201251, 1-3.
    24. "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. 
    25. "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. 
    26. "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.  
    27. "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. 
    28. "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. 
    29. "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. 
    30. "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. 
    31. "Electron attachment to (H2O)2Arn- clusters", M.-K. Tsai, F. Wang, K. D. Jordan,* J. Phys. Chem. A 2004, 108, 2912-2921.

  2. Others
    1. The 43rd International Conference on Coordination Chemistry (ICCC 2018), Sendai, 08/2018 (Contributed talk)
    2. School of Energy and Environmetal Science (Sit Lab), City University of Hong Kong, Hong Kong, 06/2018 (Invited talk). 
    3. Departmental Seminar in Applied Chemistry Department of National Chiao Tung University, Hsinchu, 10/2017 (Invited Talk)
    4.  The 9th Conference of the Asian Cosortium on Computational Materials Science (ACCMS-9), Kuala Lumpur, 08/2017 (Invited talk)
    5.  The 253rd American Chemical Society National Meeting, San Francisco, 04/2017 (Contributed poster) 
    6.  Departmental Seminar in Chemistry department of National Sun Yat-sen University, Kauhsiung, 11/2016 (Invited Talk)
    7. The 20th International Symposium on Homogeneous Catalysis, Kyoto, 07/2016 (Session chair & Poster)
    8.   The International Chemical Congress of Pacific Basin Societies (Pacifichem) 2015, Honolulu, 12/2015 (Contributed talk)
    9. Departmental Seminar in Chemistry Department of National Taiwan Univeristy and Institute of Atomic and Molecular Sciences, Taipei, 12/2015 (invited talk)  
    10. 第六屆兩岸理論化學與計算會議, 嘉義 , 01/2015 (Invited Talk) 
    11. 高雄醫學大學醫藥暨應用化學系專題演講, 高雄, 11/2014 (Invited Talk) 
    12. 國立政大附中專題演講, 台北, 10/2014 (Invited Talk) 
    13. 化學動力小組秋季研討會, 彰化 , 09/2014(Invited Talk) 
    14. The XXVI International Conference on Organometallic Chemistry (ICOMC 2014), Sapporo, Japan, 07/2014 (Contributed Poster) 
    15. The Third Changsha International Workshop of Theoretical and Computational Chemistry with Materials, Changsha, 06/2014 (Invited Talk)
    16. Department of Applied Chemistry, National Chiao Tung University, Hsinchu, 03/2014 (Invited Talk)
    17. Ningbo Institute of Materials Technology & Engineering, Chinese Academy of Science, Ningbo, 12/2013 (invied talk) 
    18.  Department of Chemistry, National Central University, Chungli, 12/2013 (Invited Talk)
    19.  The 8th General Meeting of Asian Consortium on Computational Materials Science - Virtual Organization, Sendai, Japan, 11/2013 (Invited Talk)
    20. Nakamura Lab, Riken, Tokyo, Japan, 11/2013 (Invited Talk)
    21. The 2013 International Workshop on Computational Science and Engineering, National Taiwan University, Taipei, 10/2013 (Invited Talk)
    22. The 15th Asian Chemical Congress, Singapore, 08/2013 (Invited Talk)
    23. The 6th Worldwide Chinese Theoretical and Computational Chemistry Conference (WCTCC), TamKang University, Taipei, 06/2013 (Invited Talk) 
    24. The Second Changsha International Workshop of Theoretical and Computational Chemistry with Materials 2012, Changsha, 06/2013 (Invited Talk)
    25. Inorganic Chemistry Conference, National Tsing Hua University, Hsinchu, 04/2013 (Invited Talk)
    26. The 5th Asian Consotium for Computational Material Sciences (ACCMS), NTUST, Taipei, Taiwan, 01/2013 (Invited Talk)
    27. The 7th Singapore International Chemistry Conference, National University of Singapore, Singapore, 12/2012 (Invited Talk) 
    28. Molecular Dyanamic Conference, Opening of Lab 1993, NCHC, Hsinchu,09/2012 (Invited Talk)
Research ProjectsOverview
Year Project Name Participator Assignment Period 補助/委託機構 Attach File/Reference Link Note
2014 Ming-Kang (Brad) Tsai 2014-07 ~
2014NCHC Computation Challenge ProgramMing-Kang (Brad) Tsai 2014-01 ~
NCHC, Taiwan  
2013Solar CO2 Reduction (SCO2RE) with Non-Innocent Ligand Transition Metal PhotocatalystsMing-Kang (Brad) TsaiCo-Principle Investigator2013-09 ~
National Science Foundation, US  
2013 Ming-Kang (Brad) Tsai 2013-07 ~
2012Nanoscience and Nanotechnology: Exploring the Structures and Dynamics of Water at InterfacesMing-Kang (Brad) Tsai 2011-12 ~
2010 Ming-Kang (Brad) Tsai 2010-08 ~
Unit Title Department Position Date
National Taiwan Normal UniversityAssociate ProfessorChemistry 2015-07 ~
National Taiwan Normal UniversityAssistant ProfessorChemistry Department 2010-08 ~ 2015-07
Academia SinicaVisiting ScholarInstitute of Atomic and Molecular Sciences 2010-07 ~ 2010-07
Brookhaven National Labortary, USAResearch AssociateChemistry Department 2007-07 ~ 2010-06
Pacific Northwest National Labortary, USAPostdoctoral ResearcherChemical and Material Sciences Division 2005-12 ~ 2007-07
Tokyo Electron Limited, TaiwanProcess EngineerEtching Group 2000-01 ~ 2000-06
Academic Degrees
School Nation Department Degree Date
University of PittsburghUSAChemistry DepartmentPhD2000-08 ~ 2005-12
National Chiao Tung UniversityTaiwanDepartment of Applied ChemistryBachelor1993-09 ~ 1997-06
National Experimental High School at Hsinchu Science ParkTaiwan Senior High School1990-09 ~ 1993-06
Off-campus ExcellenceOverview
Awarded Year Award Arwarding Unit
2018External PhD examiner for School of Energy and Environmental Science, City University of Hong Kong 
2016Guest editor of Journal of the Chinese Chemical Society 
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  1. Journal papers
  2. Research projects