Peer-Reviewed Publications 

1. B. Tharat, C.-T. Tsai,  S. Suthirakun,* C.-c. Chiu* "Exploring the performance of dual-atom Pd2 catalysts for benzene hydrogenation and cyclohexane dehydrogenation: A DFT and microkinetic modeling study", J Catal,  2025, 449, 116214 DOI:10.1016/j.jcat.2025.116214

2. H. T. Huynh, J.-L. Kuo, C.-c. Chiu* "Collision-Induced Dissociation Mass Spectra of Na+-Tagged Aldohexoses Simulated from First-Principles Calculations", Phys Chem Chem Phys, 2025, 27, 9721-9731. DOI:10.1039/D5CP00579E

3. S.-R. Chen, Y.-C. Chang, Y. Chen, Y.-F. Chen, Y.-C. Lin, C.-c. Chiu, Y.-B. Cheng* "Discovery of Zoanthamine Alkaloids from Zoanthus vietnamensis with Antioxidant and Neuroprotective Activities", J Org Chem, 2025, 90, 5019-5035 DOI:10.1021/acs.joc.5c00280

4. K.-C. Chang, H.-H. Chiu, P.-G. Huang, S. Miñoza, W.-H. Lee, P. K. Keerthipati, S. Racochote, Y.-H. Lee, C.-J. Chou, C.-M. Hsu, C.-W. Chang, D. Soorukram, C.-c. Chiu, H.-H. Liao* "Photoenolization of α,β-Unsaturated Esters Enables Enantioselective Contra-Thermodynamic Positional Isomerization to α-Tertiary β,γ-Alkenyl Esters", J Am Chem Soc, 2025, 147, 7452-7460 DOI:10.1021/jacs.4c15732

5. J. A. A. Valinton, M.-Y. Lin, C.-H. Tsai, C.-T. Tsai, M.-J. Chiu, C.-c. Chiu*, C.-H. Chen* "Robust Inorganic Binder Against Corrosion and Peel-Off Stress in Electrocatalysis",  Chem Sci, 2024, 15, 16966-16976 DOI:10.1039/D4SC04088K (Featured as HOT Article)

6. C.-H. Hsu, C.-Y. Lin, H.-Y Wang, P.-Y. Lin, C.-H. Chuang, L.-W. Hsiao, C.-c. Chiu*, D.-Y. Kang* "Single-file diffusion and its influence on membrane gas separation: a case study on UTSA-280", J Membr Sci, 2024,  706, 122920. DOI:10.1016/j.memsci.2024.122920

7. P.-Y. Wang, C.-C. Yeh, M.-J. Chiu, C.-c. Chiu* "A Comparative Study on the Linear Scaling Relations for the Diffusion of S-Vacancies on MoS2 and WS2", Phys Chem Chem Phys, 2024, 26, 5070-5080. DOI: 10.1039/D3CP06117E

8. P.-Y. Wang, C.-c. Chiu* "Diffusion of the Catalysis-Relevant S-Vacancies on Defective 2H-Phase MoS2", J Taiwan Inst Chem Eng,  2024, 158, 105014. DOI:10.1016/j.jtice.2023.105014

9. C.-c. Chiu,* C.-Y. Wang, B.-J. Huang, J.-L. Kuo* "Electronic Properties of 3d Transition Metal Dihalide Monolayers Predicted by DFT Methods: Is There a Pattern or Are the Results Random", J Chinese Chem Soc, 2023, 70, 359-371. DOI:10.1002/jccs.202200487 

10. P.-Y. Wang, B.-A. Chen, Y.-C. Lee, C.-c. Chiu* "First-Principles Modeling of the Highly Dynamical Surface Structure of a MoS2 Catalyst with S-Vacancies", Phys Chem Chem Phys, 2022, 24, 24166-24172, DOI: 10.1039/D2CP03384D
    P.-Y. Wang, B.-A. Chen, Y.-C. Lee, C.-c. Chiu* "Correction: First-Principles Modeling of the Highly Dynamical Surface Structure of a MoS2 Catalyst with S-Vacancies", Phys Chem Chem Phys, 2023, 25, 21109-21110, DOI: 10.1039/D3CP90151C

11. H.-H. Liao,* S.-C. Lee#, H. Kao#, Y.-L. Hsu#, C.-M. Hsu, Y.-T. Tsao, S. Miñoza, L.-Y. Li, Z.-N. Tsai, K.-C. Chang, C.-K. Cheng, C.-L. Chan, Y.-S. Chien, and C.-c. Chiu* "Synthesis of perfluoroaryl sulfides at electron-poor arenes via an SNAr step with an unexpected mechanism", Cell Rep Phys Sci,  2022, 3, 101010. DOI: https://doi.org/10.1016/j.xcrp.2022.101010 

12. H. T. Huynh, S.-T. Tsai, P.-J. Hsu, A. Biswas, H. T. Phan, J.-L. Kuo, C.-K. Ni,* C.-c. Chiu* "Collision-Induced Dissociation of Na+-tagged Ketohexoses: Experimental and Computational Studies on Fructose", Phys Chem Chem Phys, 2022, 24, 20856-20866, DOI: 10.1039/D2CP02313J  (Featured as HOT Article)

13. S.-C. Lee, L.-Y. Li, Z.-N. Tsai, Y.-H. Lee, Y.-T. Tsao, P.-G. Huang, C.-K. Cheng, H.-B. Lin, T.-W. Chen, C.-H. Yang, C.-C. Chiu, H.-H. Liao*, "Aromatization as an Impetus to Harness Ketones for Metallaphotoredox-Catalyzed Benzoylation/Benzylation of (Hetero)arenes", Org Lett, 2022, 24, 1, 85–89. DOI:10.1021/acs.orglett.1c03672 

14. B. Vedhanarayanan#, C.-c. Chiu#, J. Regner, Z. Sofer, K.C.S. Lakshmi, J.-Y. Lin, T.-W. Lin*, "Highly exfoliated NiPS3 nanosheets as efficient electrocatalyst for high yield ammonia production", Chem Eng J,  2022, 430, 1, 132649.  DOI: 10.1016/j.cej.2021.132649  

15. T.N.-M. Le, C.-c. Chiu*, J.-L. Kuo*, "A decomposition mechanism for Mn2(DSBDC) metal-organic framework in the presence of water molecules", Phys Chem Chem Phys, 2021, 23, 22794-22803, DOI: 10.1039/D1CP02997E

16. C.-H. Yeh, W.-Y. Hsu, C.-C. Hsu, J.A.A. Valinton, C.-I. Yang, C.-c. Chiu*, C.-H. Chen*, "Cobalt Iron Oxides Prepared by Acidic Redox-Assisted Precipitation: Characterization, Applications, and New Opportunities" ACS Appl. Mater. Interfaces, 2021, 13, 44, 52181-52192. DOI:/10.1021/acsami.1c11217 

17. T.-G. Vo, C.-C. Kao, J.-L. Kuo, C.-c. Chiu*, C.-Y. Chiang*, “Unveiling the Crystallographic Facet Dependence of the Photoelectrochemical Glycerol Oxidation on Bismuth Vanadate”, Appl Catal B: Environ, 2020, 278, 119303. DOI: 10.1016/j.apcatb.2020.119303

18. C.-c. Chiu*, C.-K. Lin, J.-L. Kuo*, “Improved Agreement between Experimental and Computational Results for Collision-Induced Dissociation Mass Spectrometry of Cation-Tagged Hexoses”, Phys Chem Chem Phys, 2020, 22, 6928-6941. DOI: 10.1039/D0CP00286K

19. T. N.-M. Le, C.-c. Chiu*, J.-L. Kuo*, “From the perspectives of DFT calculations, thermodynamic modeling, and kinetic Monte Carlo simulations: the interaction between hydrogen and Sc2C monolayers”, Phys Chem Chem Phys, 2020, 22, 4387-4401. DOI: 10.1039/C9CP05796J 

20. T.-J. Lin*, C.-c. Chiu, “Influence of Nonmetal Dopants on Charge Separation of Graphitic Carbon Nitride by Time-Dependent Density Functional Theory”, Phys Chem Chem Phys, 2020, 22, 647-657. DOI: 10.1039/C9CP06175D

21. C.-c. Chiu#, H.T. Huynh#, S.-T. Tsai, H.-Y. Lin, P.-J. Hsu, H.T. Phan, A. Karumanthra, H. Thompson, Y.-C. Lee, J.-L. Kuo*, C.-K. Ni*, “Toward Closing the Gap between Hexoses and N-Acetlyhexosamines: Experimental and Computational Studies on the Collision-Induced Dissociation of Hexosamines”, J Phys Chem A, 2019, 123, 6683-6700. DOI: 10.1021/acs.jpca.9b04143

22. C.-c. Chiu, S.-T. Tsai, P.-J. Hsu, H.T. Huynh, J.-L. Chen, H.T. Phan, S.-P. Huang, H.-Y. Lin, J.-L. Kuo*, C.-K. Ni*, “Unexpected Dissociation Mechanism of Sodiated N-Acetylglucosamine and N-Acetylgalactosamine”, J Phys Chem A, 2019, 123, 3441-3453. DOI: 10.1021/acs.jpca.9b00934

23. A. Deshmukh, T.N.M. Le, C.-c. Chiu*, J.-L. Kuo*, “DFT Study on the H2 Storage Properties of Sc Decorated Covalent Organic Frameworks Based on Adamantane Units", J Phys Chem C, 2018, 122, 16853-16865. DOI: 10.1021/acs.jpcc.8b06122

24. T.-J. Lin*, C.-c. Chiu, “Structures and Infrared Spectra of Calcium Phosphate Clusters by Ab Initio Methods with Implicit Solvation Models”, Phys Chem Chem Phys, 2018, 20, 345-356 DOI: 10.1039/C7CP05975B.

25. S. Dinda, C.-c. Chiu, A. Genest, N. Rösch*, “Evaluation of density functionals for elementary steps of selective oxidation reactions”, Comput Theor Chem, 2017, 1101, 36-45, DOI: 10.1016/j.comptc.2016.12.021

26. J.A. Tan, J.W. Li, C.-c. Chiu, H.-Y. Liao, H.T. Huynh, J.-L. Kuo*, “Tuning Vibrational Coupling of Hydronium by Changing its Solvation Environment”, Phys Chem Chem Phys, 2016, 18, 30721-30732, DOI: 10.1039/C6CP06326H.

27. A. Deshmukh, C.-c. Chiu, Y.-W. Chen*, J.-L. Kuo*, “Tunable Gravimetric and Volumetric Hydrogen Storage Capacities in Polyhedral Oligomeric Silsesquioxane Frameworks”, ACS Appl. Mater. Interfaces, 2016, 8, 25219-25228, DOI: 10.1021/acsami.6b06245.

28. L. Moskaleva*, C.-c. Chiu, A. Genest, N. Rösch*, “Transformations of Organic Molecules over Metal Surfaces: Insights from Computational Catalysis”, Chem Rec, 2016, 16, 2388-2404, DOI: 10.1002/tcr.201600048.

29. C.-c. Chiu, T. Vogt, L. Zhao, A. Genest, N. Rösch*, “Structure and Electronic Properties of MoVO Type Mixed-Metal Oxides – A Combined View by Experiment and Theory”, Dalton Trans, 2015, 44, 13778-13795, DOI: 10.1039/C5DT01694K.

30. Z.-J. Zhao, C.-c. Chiu, J. Gong*, “Molecular Understandings on the Activation of Light Hydrocarbons over Heterogeneous Catalysts”, Chem Sci, 2015, 6, 4403-4425, DOI: 10.1039/C5SC01227A.

31. C.-c. Chiu, A. Genest, A. Borgna, N. Rösch*, “C-O Cleavage of Aromatic Oxygenates over Ruthenium Catalysts. A Computational Study of Reactions at Step Sites”, Phys Chem Chem Phys, 2015, 17, 15324-15330, DOI: 10.1039/C5CP01027F.

32. C.-c. Chiu, A. Genest, A. Borgna, N. Rösch*, “Hydrodeoxygenation of Guaiacol over Ru(0001): A DFT Study” ACS Catal, 2014, 4, 4178-4188, DOI: 10.1021/cs500911j.

33. L. Zhao, C.-c. Chiu, A. Genest, N. Rösch*, “DFT Cluster Model Study of Mo-V-O-type Mixed-Metal Oxides” Comput Theor Chem, 2014, 1045, 57-65, DOI: 10.1016/j.comptc.2014.06.016

34. C.-c. Chiu, G.N. Vayssilov, A. Genest, A. Borgna, N. Rösch*, “Predicting Adsorption Enthalpies on Silicalite and HZSM-5. A Benchmark Study on DFT Strategies Addressing Dispersion Interactions” J Comput Chem, 2014, 35, 809-819, DOI: 10.1002/jcc.23558.

35. C.-c. Chiu, A. Genest, N. Rösch*, “Formation of Propane in the Aqueous-Phase Processing of 1-Propanol over Platinum: A DFT Study” ChemCatChem, 2013, 5, 3299-3308, DOI: 10.1002/cctc.201300184.

36. C.-c. Chiu, A. Genest, N. Rösch*, “Decomposition of Ethanol Over Ru(0001): A DFT Study” Top Catal, 2013, 56, 874–884, DOI: 10.1007/s11244-013-0051-0.

Other Publications 

37. 王柏元, 蔡承德, 葉峻佶, 黃柏縉, 黃騰義, 劉懿萱, 邱政超, “結合密度泛函理論計算與動力蒙地卡羅模擬探討材料表面的化學反應” 化工會刊, 2023, 70, 45–51, DOI: 10.29803/CE.202302_70(1).0006