蔡明剛
姓名 蔡明剛
電子郵件
聯絡電話 02-77496217
網站 https://www.facebook.com/mktlab.ntnu
實驗室電話 02-77496207
職稱 教授
研究領域 計算化學, 化學資訊學, 無機化學, 物理化學
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
  2. 有機無機複合材料的多尺度力場函數校正的數值方法
  3. 人工智慧演算法在化學的開發應用
實驗室 計算化學與化學資訊學研究室

  1. "Intrinsic 77K Phosphorescence Characteristics and Computational Modelling of Ru(II)-(Bidentate Cyclometalated-Aromatic Ligand) Chromophores: Their Relative Low Non-radiative 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-Ting Lin, Hsing-Yin Chen*, Ming-Kang Tsai*, Yuan Jang Chen*, Inorg. Chem 2024, 10.1021/acs.inorgchem.4c03390.

  2. "Electrophilic Halogenation of Allenoates and 3-Alkynoates: Synthesis of 1,4-Dicarbonyl 3-(E)-Halloalkenes and Mechanistic Investigations", Paru Jamwal, Yumnam Nganthoinganbi (娜詠南), Ming-Kang Tsai*, Ramani Gurubrahamam*, ChemRixv 2024, DOI: 10.26434/chemrxiv-2024-wmscl.

  3. "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).

  4. "A Cost-Effective, Nanoporous, High-Entropy Oxide Electrode for Electrocatalytic Water Splitting", Bo-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, 12, 1641.

  5. "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).

  6. "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; https://pubs.acs.org/toc/jctcce/19/14).
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  7. "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.

  8. "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 (+ denotes equal contribution).

  9. "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).

  10. "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 Engineering Au 2022, 2, 360-368. (cover highlight; https://pubs.acs.org/toc/aeacb3/2/4)

  11. ACS-Eng-Webpage

  12. "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).

  13. "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 (+ denotes equal contribution; highlighted by editor, Nat. Catal. 2020, 3, 608).
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  14. "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).

  15. "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.

  16. "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.

  17. "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)
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  18. "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.

  19. "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.

  20. "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. (+ denotes equal contribution)

  21. "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.

  22. "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.

  23. "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.

  24. "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.

  25. "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.

  26. "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)
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  27. "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. (frontspiece highlight) 

  28. "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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  29. "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.

  30. "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 Wu, Ming-Kang Tsai,* Phys. Chem. Chem. Phys. 2017, 19, 4989-4996. (cover highlight; 2017 PCCP hot article)
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  31. "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 (張翔凱), M.-K. Tsai,* K. Chen,* Org. Lett. 2016, 18, 3046-3049.

  32. "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.

  33. "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.

  34. "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.

  35. "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.

  36. "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.

  37. "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 highlight)
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  38. "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.

  39. "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.

  40. "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.

  41. "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.

  42. "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. 

  43. "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. 

  44. "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.​

  45. "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.

  46. "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.

  47. "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. 

  48. "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.

  49. "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.

  50. "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. 

  51. "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.

  52. "Electron attachment to (H2O)2Arn– clusters", M.-K. Tsai, F. Wang, K. D. Jordan,* J. Phys. Chem. A 2004, 108, 2912-2921.
  1. The 27th international annual symposium on computational science and engineering (ANSCSE27), Bangkok, 08/2024 (Invited Talk)
  2. The 2024 Taiwan International Conference on Catalysis (TICC-2024), Taipei, Taiwan, 06/2024 (Invited Talk)
  3. The 26th annual meeting of the Japan Society of Theoretical Cehmistry, Tsukuba University, Japan, 05/2024 (Invited Talk)
  4. 2024 Chemistry National Meeting, Tamkang University, Taiwan, 03/2024 (Invited Talk) 
  5. Departmental Seminar in Chemistry Department of National Changhua University of Education, Chuanghua, Taiwan, 01/2024 (Invited Talk)
  6. The 8th Thailand International Nanotechnology Conference (NanoThailand 2023), Pattaya, Thaialnd, 11/2023 (Invited Talk) 
  7. Departmental Seminar in Chemistry Department of National Tsing Hua University, Hsinchu, Taiwan, 11/2023 (Invited Talk)
  8. The 5th Asian Workshop of Experiment and Theory in Quantum Molecular Sciences (SSWIU 2023), Ibaraki University, Japan, 10/2023 (Invited Online Talk) 
  9. The 2023 Taiwan International Conference on Catalysis (TICC-2023), Tainan, Taiwan, 06/2023 (Invited Talk)
  10. 東華大學化學系專題演講，花蓮，12/2022 (Invited Talk)
  11. The 7th International Symposium of Quantum Beam Science, Ibaraki University, Japan, 12/2022 (Invited Online Talk)
  12. The 2022 International Conference on Green Electrochemical Technologies, NTHU, Taiwan, 11/2022 (Invited Talk)
  13. The 25th International Annual Symposium on Computational Science and Engineering (ANSCSE25), Khon Kaen, Thailand, 06/2022 (Invited Online Talk)
  14. 台灣大學凝態中心專題演講，台北, 05/2022 (Invited Talk)
  15. 輔仁大學化學系專題演講，新北市, 04/2022 (Invited Talk)
  16. 中國文化大學化學工程與材料工程系專題演講，台北, 03/2022 (Invited Talk)
  17. The 2nd CSLT-CSJ Joint Symposium, virtual meeting, 03/2021 (Invited Talk)
  18. 清華大學分析與環境 科學研究所專題演講，新竹, 09/2020 (Invited Talk)
  19. The 5th International Conference on Molecular Simulation (ICMS 2019), Jeju, Korea 11/2019 (Invited Talk)
  20. 淡江大學化學系專題演講, 新北市, 02/2019 (Invited Talk)
  21. The 43rd International Conference on Coordination Chemistry (ICCC 2018), Sendai, 08/2018 (Contributed talk)
  22. School of Energy and Environmetal Science (Sit Lab), City University of Hong Kong, Hong Kong, 06/2018 (Invited Talk). 
  23. 交通大學應用化學系專題演講, 新竹, 10/2017 (Invited Talk)
  24. The 9th Conference of the Asian Cosortium on Computational Materials Science (ACCMS-9), Kuala Lumpur, 08/2017 (Invited talk)
  25. The 253rd American Chemical Society National Meeting, San Francisco, 04/2017 (Contributed poster)
  26. 中山大學化學系專題演講, 高雄, 12/2016 (Invited Talk)
  27. The 20th International Symposium on Homogeneous Catalysis, Kyoto, 07/2016 (Session chair & Poster)
  28. The International Chemical Congress of Pacific Basin Societies (Pacifichem) 2015, Honolulu, 12/2015 (Contributed talk)
  29. 台灣大學化學系暨中研院原分所專題演講, 台北, 12/2015 (Invited Talk)
  30. 第六屆兩岸理論化學與計算會議, 嘉義 , 01/2015 (Invited Talk)
  31. 高雄醫學大學醫藥暨應用化學系專題演講, 高雄, 11/2014 (Invited Talk)
  32. 國立政大附中專題演講, 台北, 10/2014 (Invited Talk)
  33. 化學動力小組秋季研討會, 彰化 , 09/2014(Invited Talk)
  34. The XXVI International Conference on Organometallic Chemistry (ICOMC 2014), Sapporo, Japan, 07/2014 (Contributed Poster)
  35. 第三屆長沙理論計算化學工作坊, 長沙, 06/2013 (Invited Talk)
  36. 國立交通大學應用化學系專題演講, 新竹, 03/2014 (Invited Talk)
  37. 中國科學院寧波材料技術與工程研究所, 寧波, 12/2013 (Invied Talk)
  38. 國立中央大學化學系專題演講, 中壢, 12/2013 (Invited Talk)
  39. The 8th General Meeting of Asian Consortium on Computational Materials Science - Virtual Organization, Sendai, Japan, 11/2013 (Invited Talk)
  40. Riken 理化學研究所 (Nakamura Lab), Tokyo, Japan, 11/2013 (Invited Talk)
  41. The 2013 International Workshop on Computational Science and Engineering, 國立台灣大學, 台北, 10/2013 (Invited Talk)
  42. The 15th Asian Chemical Congress, Singapore, 08/2013 (Invited Talk)
  43. The 6th Worldwide Chinese Theoretical and Computational Chemistry Conference (WCTCC), TamKang University, Taipei, 06/2013 (Invited Talk)
  44. 第二屆長沙理論計算化學工作坊, 長沙, 06/2013 (Invited Talk)
  45. 無機學門無機錯鹽研討會, 清華大學, 新竹, 04/2013 (Invited Talk)
  46. The 5th Asian Consotium for Computational Material Sciences (ACCMS), NTUST, Taipei, Taiwan, 01/2013 (Invited Talk)
  47. The 7th Singapore International Chemistry Conference, National University of Singapore, Singapore, 12/2012 (Invited Talk)
  48. 國網中心1993研究室開幕暨MD研討會, 新竹, 09/2012 (Invited Talk)
  49. 第五屆兩岸理論化學與計算會議, 西安, 08/2012 (Invited Talk)
  50. 第一屆長沙理論計算化學工作坊, 長沙, 06/2012 (Invited Talk)
  51. 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)
  52. Center for Quantum Science and Engineering seminar, 台灣大學物理系, 03/2012 (Invited Talk)
  53. 國家高速網路與計算中心用戶研討會, 新竹, 11/2011 (Invited Talk)
  54. 國立清華大學化學系專題演講, 新竹, 04/2011 (Invited Talk)
  55. 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 職稱/擔任之工作 計畫期間 補助/委託或合作機構
2024 以多尺度計算化學工具對單原子催化劑進行二氧化碳電還原催化反應的整合解析(4/4) 主持人 2023.08 ~ 2024.07 國科會
2023 以多尺度計算化學工具對單原子催化劑進行二氧化碳電還原催化反應的整合解析(3/4) 主持人 2022.08 ~ 2023.07 國科會
2023 碳平衡之新穎觸媒開發(3/3) 台大化學系、台科大化工系 主持人 2022.08 ~ 2023.07 國科會
2022 碳平衡之新穎觸媒開發(2/3) 台大化學系、台科大化工系 主持人 2021.08 ~ 2022.07 國科會
2022 以多尺度計算化學工具對單原子催化劑進行二氧化碳電還原催化反應的整合解析(2/4) 主持人 2021.08 ~ 2022.07 科技部(原國科會)
2021 碳平衡之新穎觸媒開發(1/3) 台大化學系、台科大化工系 主持人 2020.08 ~ 2021.07 國科會
2021 以多尺度計算化學工具對單原子催化劑進行二氧化碳電還原催化反應的整合解析(1/4) 交通大學 主持人 2020.08 ~ 2021.07 科技部(原國科會)
2020 以銅基底的催化劑還原二氧化碳至多碳型碳氫化合物的多尺度計算研究(2/2) 主持人 2019.08 ~ 2020.07 科技部(原國科會)
2019 以銅基底的催化劑還原二氧化碳至多碳型碳氫化合物的多尺度計算研究(1/2) 主持人 2018.08 ~ 2019.12 科技部(原國科會)
2018 從二氧化碳的電化學還原機制到選擇性碳碳鍵的生成：相關銅電極表面 上之氧化還原理論模擬 主持人 2017.08 ~ 2018.07 科技部(原國科會)
2017 針對碳材為基底的催化反應器，以計算化學方法探索其合成路徑與催化 表現 主持人 2016.08 ~ 2017.07 科技部(原國科會)
2016 連接均相與異相催化反應：以碳奈米管為材料，設計可調控式再生能源催化反應噐之理論計算研究 主持人 2015.08 ~ 2016.07 國科會
2015 連接均相與異相催化反應：以碳奈米管為材料，設計可調控式再生能源催化反應噐之理論計算研究 主持人 2014.08 ~ 2015.07 國科會
2014 二氧化碳捕捉暨還原催化之介面效應：以高效能計算為工具沿其反應路徑之基本學理探討 主持人 2013.08 ~ 2014.07 國科會
2013 二氧化碳捕捉暨還原催化之介面效應：以高效能計算為工具沿其反應路徑之基本學理探討 主持人 2012.08 ~ 2013.07 國科會
2012 二氧化碳捕捉暨還原催化反應：以第一原理模擬碳元素回收之基礎研究 主持人 2011.08 ~ 2012.07 國科會
2012 因應全球暖化的中小學跨領域節能減碳課程與數位教材之研發與推廣(1/3) 化學系等 協同/共同主持人 2011.04 ~ 2012.03 國科會
2011 二氧化碳捕捉暨還原催化反應：以第一原理模擬碳元素回收之基礎研究 主持人 2010.12 ~ 2011.07 國科會
國家 學校名稱 系所 學位 期間
美國 匹茲堡大學 化學系 博士 2000.08 ~ 2005.12
台灣 國立交通大學 應用化學系 學士 1993.09 ~ 1997.06
台灣 國立科園實中 高中 1990.09 ~ 1993.06
服務機關名稱 單位 職務 期間
智慧運算導向永續發展研究中心 理學院 (NTNU) 中心主任 2023.11 ~ 2025.07
國家理論科學研究中心 奈米尺度物理與化學研究群 核心成員 2023.01 ~ 2024.12
天主教輔仁大學 化學系 兼任教授 2021.09 ~ 2024.01
NTNU雲端運算平台 召集人 2020.01 ~ 2023.10
國立臺灣師範大學 化學系 教授 2019.02 ~ 迄今
NTNU雲端運算平台 技術組長 2016.01 ~ 2019.12
國立台灣師範大學 化學系 副教授 2015.08 ~ 2019.01
國立台灣師範大學 化學系 助理教授 2010.08 ~ 2015.07
中央研究院 原子分子科學研究所 訪問學者 2010.07 ~ 2010.07
布魯克海文國家實驗室 （US） 化學系 研究員 2007.07 ~ 2010.06
西北太平洋國家實驗室 （US） 化學暨材料部門 博士後研究員 2006.01 ~ 2007.06
東京威力科創 （TEL-TW） 蝕刻部門 製程工程師 2000.01 ~ 2000.06
類別 年度 獎項名稱 頒獎單位
校外榮譽 2024 年輕學者創新性合作計畫優良成果評選第一名 國立臺灣大學系統
校外榮譽 2018 External PhD examiner for School of Energy and Environmental Science, City University of Hong Kong
校外榮譽 2016 Guest editor of Journal of the Chinese Chemical Society