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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. "The Role of Metal-Oxo Intermediate to Oxygen Reduction Reaction Catalysis: A Theoretical Investigation Using Nitrogen-Substituted Carbon Nanotube Models", Yu-Te Chan (詹佑德), Ming-Kang Tsai,* 2018 (submitted). 
    2. "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.
    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, DOI: 10.1039/C8CP00592C (Cover highlight).
    4. "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.
    5. "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).
    6. "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).
    7. "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. 
    8. "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).

    9. "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). 
    10. "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).
    11.  "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.
    12. "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.
    13. "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.
    14. "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.
    15.  "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).

    16.  "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.
    17. "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.
    18. "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.
    19.  "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.
    20. "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. 
    21.  "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. 
    22. "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.
    23. "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. 
    24. "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. 
    25. "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.  
    26. "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. 
    27. "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. 
    28. "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. 
    29. "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. 
    30. "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. Departmental Seminar in Applied Chemistry Department of National Chiao Tung University, Hsinchu, 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.  Departmental Seminar in Chemistry department of National Sun Yat-sen University, Kauhsiung, 11/2016 (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. Departmental Seminar in Chemistry Department of National Taiwan Univeristy and Institute of Atomic and Molecular Sciences, Taipei, 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. The Third Changsha International Workshop of Theoretical and Computational Chemistry with Materials, Changsha, 06/2014 (Invited Talk)
    15. Department of Applied Chemistry, National Chiao Tung University, Hsinchu, 03/2014 (Invited Talk)
    16. Ningbo Institute of Materials Technology & Engineering, Chinese Academy of Science, Ningbo, 12/2013 (invied talk) 
    17.  Department of Chemistry, National Central University, Chungli, 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. Nakamura Lab, Riken, Tokyo, Japan, 11/2013 (Invited Talk)
    20. The 2013 International Workshop on Computational Science and Engineering, National Taiwan University, Taipei, 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. The Second Changsha International Workshop of Theoretical and Computational Chemistry with Materials 2012, Changsha, 06/2013 (Invited Talk)
    24. Inorganic Chemistry Conference, National Tsing Hua University, Hsinchu, 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. 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
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
2016Guest editor of Journal of the Chinese Chemical Society 
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  1. Journal papers
  2. Research projects