Name | Ming-Kang (Brad) Tsai |
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mktsai@ntnu.edu.tw | |
Office Tel No. | 02-77496217 |
website | https://www.facebook.com/mktlab.ntnu |
Title | Professor |
Research | Computational Chemistry, ChemInformatics, Inorganic Chemistry, Physical Chemistry |
Research Specialization |
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Laboratory | Computational Chemistry and Chemical Informatics Laboratory |
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"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.
- "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.
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"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).
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"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.
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"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).
- "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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"Low Temperature Observation of the Excited State Decay of Ruthenium-(Mono-2,2′:6′,2″-Ter
pyridine) 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. -
"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).
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"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).
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"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 ) -
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"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).
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"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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"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).
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"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.
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"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.
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"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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"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.
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"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.
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"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)
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"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.
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"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.
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"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.
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"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.
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"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.
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"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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"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)
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"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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"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.
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"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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"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.
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"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.
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"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.
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"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.
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"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.
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"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.
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"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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"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.
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"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.
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"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.
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"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.
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"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.
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"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.
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"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.
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"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.
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"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.
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"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.
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"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.
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"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.
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"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.
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"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.
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"Electron attachment to (H2O)2Arn– clusters", M.-K. Tsai, F. Wang, K. D. Jordan,* J. Phys. Chem. A 2004, 108, 2912-2921.
- The 27th international annual symposium on computational science and engineering (ANSCSE27), Bangkok, 08/2024 (Invited Talk)
- The 2024 Taiwan International Conference on Catalysis (TICC-2024), Taipei, Taiwan, 06/2024 (Invited Talk)
- The 26th annual meeting of the Japan Society of Theoretical Cehmistry, Tsukuba University, Japan, 05/2024 (Invited Talk)
- 2024 Chemistry National Meeting, Tamkang University, Taiwan, 03/2024 (Invited Talk)
- Departmental Seminar in Chemistry Department of National Changhua University of Education, Chuanghua, Taiwan, 01/2024 (Invited Talk)
- The 8th Thailand International Nanotechnology Conference (NanoThailand 2023), Pattaya, Thaialnd, 11/2023 (Invited Talk)
- Departmental Seminar in Chemistry Department of National Tsing Hua University, Hsinchu, Taiwan, 11/2023 (Invited Talk)
- The 5th Asian Workshop of Experiment and Theory in Quantum Molecular Sciences (SSWIU 2023), Ibaraki University, Japan, 10/2023 (Invited Online Talk)
- The 2023 Taiwan International Conference on Catalysis (TICC-2023), Tainan, Taiwan, 06/2023 (Invited Talk)
- Departmental Seminar in Chemistry Department of National Dong Hwa University,Hualien, 12/2022 (Invited Talk)
- The 7th International Symposium of Quantum Beam Science, Ibaraki University, Japan, 12/2022 (Invited Online Talk)
- The 2022 International Conference on Green Electrochemical Technologies, NTHU, Taiwan, 11/2022 (Invited Talk)
- The 25th International Annual Symposium on Computational Science and Engineering (ANSCSE25), Khon Kaen, Thailand, 06/2022 (Invited Online Talk)
- Departmental Seminar in Center for Condensed Metter Sciences of National Taiwan University,Taipei, 05/2022 (Invited Talk)
- Departmental Seminar in Chemistry Department of Fu-Jen Catholic University, New Taipei City, 04/2022 (Invited Talk)
- Departmental Seminar in Chemical and Materials Engineering Department of Chinese Culture University,Taipei, 03/2022 (Invited Talk)
- The 2nd CSLT-CSJ Joint Symposium, virtual meeting, 03/2021 (Invited Talk)
- Departmental Seminar in Institue of Analytical and Environmental Sciences of National Tsing Hau University, Hsinchu, 09/2019 (Invited Talk)
- The 5th International Conference on Molecular Simulation (ICMS 2019), Jeju, Korea 11/2019 (Invited Talk)
- Departmental Seminar in Chemistry Department of Tamkang Tung University, New Taipei City, 02/2019 (Invited Talk)
- The 43rd International Conference on Coordination Chemistry (ICCC 2018), Sendai, 08/2018 (Contributed Talk)
- School of Energy and Environmetal Science (Sit Lab), City University of Hong Kong, Hong Kong, 06/2018 (Invited Talk).
- Departmental Seminar in Applied Chemistry Department of National Chiao Tung University, Hsinchu, 10/2017 (Invited Talk)
- The 9th Conference of the Asian Cosortium on Computational Materials Science (ACCMS-9), Kuala Lumpur, 08/2017 (Invited talk)
- The 253rd American Chemical Society National Meeting, San Francisco, 04/2017 (Contributed poster)
- Departmental Seminar in Chemistry department of National Sun Yat-sen University, Kauhsiung, 11/2016 (Invited Talk)
- The 20th International Symposium on Homogeneous Catalysis, Kyoto, 07/2016 (Session chair & Poster)
- The International Chemical Congress of Pacific Basin Societies (Pacifichem) 2015, Honolulu, 12/2015 (Contributed talk)
- Departmental Seminar in Chemistry Department of National Taiwan Univeristy and Institute of Atomic and Molecular Sciences, Taipei, 12/2015 (invited talk)
- 第六屆兩岸理論化學與計算會議, 嘉義 , 01/2015 (Invited Talk)
- 高雄醫學大學醫藥暨應用化學系專題演講, 高雄, 11/2014 (Invited Talk)
- 國立政大附中專題演講, 台北, 10/2014 (Invited Talk)
- 化學動力小組秋季研討會, 彰化 , 09/2014(Invited Talk)
- The XXVI International Conference on Organometallic Chemistry (ICOMC 2014), Sapporo, Japan, 07/2014 (Contributed Poster)
- The Third Changsha International Workshop of Theoretical and Computational Chemistry with Materials, Changsha, 06/2014 (Invited Talk)
- Department of Applied Chemistry, National Chiao Tung University, Hsinchu, 03/2014 (Invited Talk)
- Ningbo Institute of Materials Technology & Engineering, Chinese Academy of Science, Ningbo, 12/2013 (invied talk)
- Department of Chemistry, National Central University, Chungli, 12/2013 (Invited Talk)
- The 8th General Meeting of Asian Consortium on Computational Materials Science - Virtual Organization, Sendai, Japan, 11/2013 (Invited Talk)
- Nakamura Lab, Riken, Tokyo, Japan, 11/2013 (Invited Talk)
- The 2013 International Workshop on Computational Science and Engineering, National Taiwan University, Taipei, 10/2013 (Invited Talk)
- The 15th Asian Chemical Congress, Singapore, 08/2013 (Invited Talk)
- The 6th Worldwide Chinese Theoretical and Computational Chemistry Conference (WCTCC), TamKang University, Taipei, 06/2013 (Invited Talk)
- The Second Changsha International Workshop of Theoretical and Computational Chemistry with Materials 2012, Changsha, 06/2013 (Invited Talk)
- Inorganic Chemistry Conference, National Tsing Hua University, Hsinchu, 04/2013 (Invited Talk)
- The 5th Asian Consotium for Computational Material Sciences (ACCMS), NTUST, Taipei, Taiwan, 01/2013 (Invited Talk)
- The 7th Singapore International Chemistry Conference, National University of Singapore, Singapore, 12/2012 (Invited Talk)
- Molecular Dyanamic Conference, Opening of Lab 1993, NCHC, Hsinchu, 09/2012 (Invited Talk)