Theoretical and Computational Chemistry lab in the National Taiwan University of Science and Technology
Research Field
Professor, Department of Chemical Engineering, National Taiwan University of Science and Technology, Taiwan. 2010/01-present.
President, Taiwan Theoretical and Computational Molecular Sciences Association, 2020/09 ~ present.
Theoretical and Computational Chemistry lab in the National Taiwan University of Science and Technology
Dr. Jiang is committed to the research of computational science. His recent study mainly covers three directions: surface science, lithium-ion batteries, and optoelectronic materials. Surface science includes designing materials such as for catalysis, hydrogen storage, and sensing; lithium-ion batteries discuss the reactions on/in electrodes, electrolytes, and interface; optoelectronic materials contain the design of dye-sensitive and counter-electrode materials and investigation of factors that affect the stability of perovskite materials. At present, he has published more than 200 international journal papers and holds four patents.
SCI publications (2017 ~)
1. Yu-Cheng Liu, Santhanamoorthi Nachimuthu, Yu-Cheng Chuang, Young Ku* and Jyh-Chiang Jiang*, "An Experimental Study on the Reduction Kinetics of Iron Titanium Based Oxygen Carriers with CO Validated by First Principle Calculations", ChemistrySelect, 2017, 2, 274 – 278.
2. Thong Le Minh Pham, Santhanamoorthi Nachimuthu, Jer-Lai Kuo, Jyh-Chiang Jiang*, “A DFT study of Ethane Activation on IrO2(110) Surface by Precursor-mediated Mechanism”, Applied Catal A, 2017, 541, 8-14.
3. Wei-Chieh Chen, Santhanamoorthi Nachimuthu* and Jyh-Chiang Jiang*, ”Revealing the influence of Cyano in Anchoring Groups of Organic Dyes on Adsorption Stability and Photovoltaic Properties for Dye Sensitized Solar Cells “, Sci. Rep. 2017 7, 4979.
4. Yohannes Mulugeta Hailu, Wan-Ru Shie, Santhanamoorthi Nachimuthu,* Jyh-Chiang Jiang*, “New insights into Organic Dye Regeneration Mechanism in Dye-Sensitized Solar Cells: A Theoretical Study”, ACS Sustainable Chem. Eng., 2017, 5 (10), pp 8619–8629.
5. Ermias Girma Leggesse, Wan-Rou Tong, Santhanamoorthi Nachimuthu, TaiYu Chen and Jyh-Chiang Jiang*, “Theoretical Study on Photochemistry of Irgacure 907”, J Photoch Photobio A: Chemistry 347 (2017) 78–85.
6. Vu Thi Thu Huong, Truong Ba Tai, Jyh-Chiang Jiang and Minh Tho Nguyen*, “Spin-polarized transport properties in some transition metal dithiolene complexes”, Phys. Chem. Chem. Phys., 2017, 19, 32536—32543.
7. Huyen Thi Nguyen, Jyh-Chiang Jiang*, Minh Tho Nguyen*,” A theoretical design of some silole-based dibenzothiophene-S, S-dioxide semiconducting compounds for red phosphorescence”, Org. Electronics 54 (2018) 270–276.
8. Qiang Zhang, Chou-Yi Tsai, Taufik Abidin, Jyh-Chiang Jiang, Wan-Ru Shie and Der-Jang Liaw*, “Transparent-to-black and fast electrochromic switching enabled by pyrene-containing conjugated polymer/SWNT hybrid material”, Polym Chem, 2018, 9, 619.
9. Chen-Hao Yeh, Steve S.-F. Yu, Sunney I. Chan, Jyh-Chiang Jiang*, “Quantum Chemical Studies of Methane Oxidation to Methanol on a Biomimetic Tricopper Complex: A Mechanistic View”, Chemistryselect 3 (2018) 5113-5122.
10. Jemal Yimer Damte, Shang-lin Lyu, Ermias Girma Leggesse* and Jyh Chiang Jiang*, “Methanol Decomposition on Ru-Pt/Boron-Doped Graphene Surface: A DFT Study”, Phys. Chem. Chem. Phys., 2018, 20, 9355 – 9363.
11. Ya-Han Chiang, Kuan-Yu Lin, Yu-Hsuan Chen, Mulu Alemayehu Abate, Jia-Yaw Chang*, Jyh-Chiang Jiang*, “Aqueous solution-processed off-stoichiometric Cu-In-S and their application in quantum dots-sensitized solar cell”, J. Mater. Chem. A, 2018, 6, 9629-9641.
12. Kai-Ting Wang, Santhanamoorthi Nachimuthu*, and Jyh-Chiang Jiang* “Temperature-Programmed Desorption Studies of NH3 and H2O on RuO2(110) Surface: Effects of Adsorbate Diffusion”, Phys. Chem. Chem. Phys., 2018, 20, 24201 – 24209.
13. Yohannes Mulugeta Hailu, Minh Tho Nguyen*, and Jyh-Chiang Jiang*, “Effects of Terminal Donor Unit in Dyes with D–D–π–A Architecture on the Regeneration Mechanism in DSSCs: A Computational Study”, Phys. Chem. Chem. Phys., 2018, 20, 23564 – 23577.
14. AN Galkina, AA Sergeev, AA Leonov, RV Romashko, JC Jiang, DJ Liaw, “Static and Dynamic Sorption of Free Amines on Surface of Carbon Nanotubes Modified with Nanolayers of Polymer”, Defect and Diffusion Forum 2018, 386, 244-249.
15. Kuan-Yu Lin, Minh Tho Nguyen* and Jyh-Chiang Jiang*, “Boron and Nitrogen Doped Graphene Used as Counter Electrode for Iodine Reduction in Dye-Sensitized Solar Cells”, J. Phys. Chem. C 2018, 122, 26385?26392.
16. Chen-Hao Yeh, Yung-Jou Hsiao, Jyh-Chiang Jiang*, ”Dopamine Sensing by Boron and Nitrogen Co-doped Single-Walled Carbon Nanotubes: A First-principles Study”, Appl. Surf. Sci. 473 (2019) 59–64.
17. Shi-En Fu, Chen-Hao Yeh, Santhanamoorthi Nachimuthu*, and Jyh-Chiang Jiang*,” Role of Water on CO oxidation over Gold Clusters supported on Boron Nitride surface-A First Principles study”, Mol Catal. 471 (2019) 44–53.
18. Santhanamoorthi Nachimuthu, Wan-Ru Shie, Roman V. Romashko, Der-Jang Liaw, and Jyh-Chiang Jiang*, “Theoretical study of electrochemical and electrochromic properties of novel viologen derivatives: Effects of Donors and π-conjugation”, J Phys Chem B 2019, 123, 4735-4744.
19. Wen-Tse Lo, Ching Yu, Ermias Girma Leggesse, Santhanamoorthi Nachimuthu*, and Jyh-Chiang Jiang*, “Understanding the role of dopant metal atoms on the structural and electronic properties of Lithium rich Li1.2Ni0.2Mn0.6O2 Cathode material for Li-ion Batteries”, J. Phys. Chem. Lett. 2019, 10, 4842?4850.
20. Chen-Hao Yeh, Thong Minh Le Pham, Santhanamoorthi Nachimuthu, and Jyh-Chiang Jiang*, “Effect of External Electric Field on Methane Conversion on IrO2(110) Surface: A Density Functional Theory Study”, ACS Catal 2019, 9, 8230?8242.
21. Dhana Lakshmi, Santhanamoorthi Nachimuthu, and Jyh-Chiang Jiang*, “Theoretical Study on Halide and Mixed Halide Perovskite Solar Cells: Effects of Halide atoms on the Stability and Electronic Properties”, J. Chin. Chem. Soc. 2019, 66, 575-582.
22. Chen-Hao Yeh, Wan-Yi Lin, and Jyh-Chiang Jiang*,” Theoretical Study on Wetting Behavior of B-SWNT: Effects of Doping Concentration”, Appl. Surf. Sci. 497 (2019) 14379.
23. Kuan-Yu Lin, Santhanamoorthi Nachimuthu, Minh Tho Nguyen, Hiroshi Mizuta, and Jyh-Chiang Jiang*,” Effects of Electric Field on the Performance of Graphene Based Counter Electrodes for Dye-Sensitized Solar Cells: A Theoretical Study”, J. Phys. Chem. C 2019, 123, 30373?30381.
24. Jemal Yimer Damte, Zhan-Jun Zhu, Pin-Jun Lin, Chen-Hao Yeh*, and Jyh Chiang Jiang*,” B, N-co-Doped Graphene-Supported Ir and Pt Clusters for Methane Activation and CC coupling: A Density Functional Theory Study”, J. Comput. Chem. 2020, 41, 194–202.
25. Dhana Lakshmi Busipalli, Kuan-Yu Lin, Santhanamoorthi Nachimuthu*, and Jyh-Chiang Jiang*, “Enhanced Moisture Stability of Cesium Lead Iodide Perovskite Solar Cells- A First-Principles Molecular Dynamics Study”, Phys. Chem. Chem. Phys., 2020, 22, 5693-5701.
26. Chen-Hao Yeh, Wan-Yi Lin, and Jyh-Chiang Jiang*, “Enhancement of Chlorobenzene Sensing by Doping Aluminum on Nanotubes: A DFT Study”, Appl. Surf. Sci. 514 (2020) 145897.
27. Yu-Cheng Liu, Chen-Hao Yeh, Yen-Fan Lo, Santhanamoorthi Nachimuthu, Shawn D. Lin* and Jyh-Chiang Jiang*, “In Situ Spectroscopic and Theoretical Investigation of Methane Activation on IrO2 Nanoparticles: Role of Ir oxidation state on C-H activation”, J. Catal. 385 (2020) 265-273.
28. Yohannes Mulugeta Hailu, My Phuong Pham-Ho, Minh Tho Nguyen* and Jyh-Chiang Jiang*, “Theoretical Investigation of the Silole-based D?π?A Dyes in Dye-Sensitized Solar Cells: Insight from Optoelectronic, Regeneration and Adsorption Properties”, Dyes and Pigments 176 (2020) 108243.
29. “A First Study of the Kinetics of Metal Ion Adsorption at Solid/Liquid Interface using Evanescent Wave-based Optical Microfiber”, Stephanie Hui Kit Yap; Yi-Hsin Chien; Kok Ken Chan; Chen-Hao Yeh; Gong Zhang; Jyh-Chiang Jiang; Swee Chuan Tjin; Ken-Tye Yong*, IEEE Sensors Journal 20 (2020) 9162-9169.
30. Yen-Ju Wu, Yann-Wen Lan*, Shih-Chieh Hsu, Chen-Hao Yeh, Yu-Seng Ku, Jyh-Chiang Jiang, Yibin Xu*, “Tuning Interfacial Thermal and Electrical Conductance across a Metal/MoS2 Monolayer through N-Methyl-2-pyrrolidone Wet Cleaning”, Adv. Mater. Interfaces 7 (2020) 2000364.
31. Santhanamoorthi Nachimuthu, Zih-Jie Tai and Jyh-Chiang Jiang*, “Elucidating the Improved Electrolyte Stability with Novel Benzimidazole Salts on Li Anode Surface: Insights into Interfacial Reactions”, The Journal of Physical Chemistry C 2020, 124, 23523-23531.
32. Yohannes Mulugeta Hailu, Minh Tho Nguyen* and Jyh-Chiang Jiang*, “Theoretical Study on the Interaction of Iodide Electrolyte with Dye on Anatase TiO2 Surface in Dye-Sensitized Solar Cells”, PCCP 2020, 22, 26410—26418.
33. Bing-Cheng Ji, Chen-Hao Yeh,* Santhanamoorthi Nachimuthu, and Jyh-Chiang Jiang*, “A Computational Study of Low-temperature CO Oxidation on Oxygen Rich IrO2 (110) Surface”, Appl. Surf. Sci. 539 (2021) 148244.
34. Santhanamoorthi Nachimuthu, Liang He, Hsiang-Jung Cheng, Reinard Dona Tiono, and Jyh-Chiang Jiang*,” First-Principles Study on the Double-Side Decorated Boron-Nitrogen Co-doped Graphene by Vanadium for Enhanced Low-Temperature Reversible Hydrogen Storage”, Sustain. Energ. Fuels, 2021, 5, 2159 – 2168.
35. Chen-Hao Yeh, Abdul Hannan Khan, David R Bowler, Tsuyoshi Miyazaki*, and Jyh-Chiang Jiang*, “The Investigation of Methane Storage at the Ni-MOF-74 Material: A Large-scale DFT calculation”, Phys. Chem. Chem. Phys., 2021, 23, 12270-12279.
36. Santhanamoorthi Nachimuthu, Tsung-Ruei Chen, Chen-Hao Yeh, Lu Sheng Hong,* and Jyh-Chiang Jiang*,” The Combined Density Functional Theory and Microkinetic Study to Predict the Realistic Operating Conditions of Si (100) Surface Carbonization by Acetylene for High Power Devices”, J. Phys. Chem. Lett. 2021, 12, 4558?4568.
37. Santhanamoorthi Nachimuthu, Han-Wen Huang, Ching Yu, and Jyh-Chiang Jiang*, “Direct Visualization of Lattice Oxygen Evolution and Related Electronic Properties of Li1.2Ni0.2Mn0.6O2 Cathode Materials”, Appl. Surf. Sci. 563 (2021) 150334.
38. Trong-Nghia Le; Kuan-Yu Lin; Anusha Valaboju; Cheng-Kang Lee; Jyh-Chiang Jiang*, and N.Vijayakameswara Rao*, “Fluorescence Turn-off Mechanism of Norbornene Derived Homopolymer – An Al3+ Colorimetric and Fluorescent Chemosensor in Aqueous Environment”, Mater. Adv., 2021, 2, 4685–4693.
39. Kuan-Yu Lin, Ming-Quan Cai, Yu-Ting Wu, Min-Hsin Yeh*, and Jyh-Chiang Jiang*, “Boron and nitrogen co-doped multilayer graphene as a counter electrode: unraveling charge effects on the efficiency of dye-sensitized solar cells under ambient light conditions”， J. Phys. Chem. C 2021, 125, 24894?24901.
40. Pin-Jun Lin, Chen-Hao Yeh,* and Jyh Chiang Jiang *,” Theoretical Insight into the Role of Hydroxyl Production via Fenton-like Reaction over Fe3O4 (311) Surface” RSC Adv., 2021,11, 36257-36264.
41. Chen-Jui Huang, Kuan-Yu Lin, Yi-Chen Hsieh, Wei-Nien Su, Chia-Hsin Wang, Gunther Brunklaus, Martin Winter, Jyh-Chiang Jiang*, Bing-Joe Hwang*, “New insight into the N-S bond formation of sulfurized-polyacrylonitrile cathode material for Li-S batteries”, ACS Appl. Mater. Interfaces 2021, 13, 14230?14238.
42. Santhanamoorthi Nachimuthu, Hou-Jen Lai, Yu-Chih Chen, and Jyh-Chiang Jiang*, “Comparable Catalytic Activity of a Low-Cost Catalyst IrO2/TiO2 for Methane Conversion- A Density Functional Theory Study”, Appl. Surf. Sci. 577 (2022) 151938.
43. Santhanamoorthi Nachimuthu, Liang-Ting Wu, Jiˇri Kaleta, Hsin-Yu Yu, Pei-Rou Wu, Jyh- Chiang Jiang*, “The role of π-donors/acceptors in molecular rotors towards development of ambient blue light sensors - A density functional theory study”, Mater. Chem. Phys., 277 (2022) 125563.
44. Igor Ron?evi?, Eva Kaletova, Katarina Varga, Letizia Mencaroni, Ivana Cisa?ova, Zden?k Bastl, Jyh-Chiang Jiang, and Ji?i Kaleta*,” Molecular Bending - An Important Factor Affecting the Packing of Self-Assembled Monolayers of Triptycene-Based Molecular Rods on a (111) Gold Surface”, J. Phys. Chem. C 2022, 126, 7193?7207.
45. Tigist Ayalew Abay, Wondemagegn H. Wanna, Thiyagarajan Natarajan, Yi-Fang Tsai, Damodar Janmanchi, Jyh-Chiang Jiang*, Raed Abu-Reziq*, Steve S.-F. Yu*,” Selective Oxidation of Benzene by an Iron Oxide Carbonaceous Nanocatalyst Prepared from Iron Perchlorate Salts and Hydrogen Peroxide in Benzene and Acetonitrile”, Mol Catal 526 (2022) 112397.
46. Gossa Dare Fao, Jyh-Chiang Jiang*, “Theoretical Investigation of CO2 Conversion on Corrugated g-C3N4 Surface Decorated by Single-Atom of Fe, Co, and Pd”, Mol Catal 526 (2022) 112402.
47. Ming-Quan Cai; Dhana Lakshmi Busipalli; Shi-Hong Xu; Santhanamoorthi Nachimuthu*, Jyh-Chiang Jiang*,” Exploring Air stability of All-Inorganic Halide Perovskites in the presence of Photogenerated Electrons by DFT and AIMD studies” Sustainable Energy Fuels, 2022, 6, 3778–3787.
48. Kefale Wagaw Yizengaw, Tigist Ayalew Abay, Delele Worku Ayele, and Jyh-Chiang Jiang*, “The remarkable performance of a Single Iridium Atom Supported on Hematite for Methane Activation: A Density Functional Theory Study”, RSC Adv., 2022, 12, 23736–23746. (2022 RSC Advances Popular Advances Collection)
49. Liang-Ting Wu, Santhanamoorthi Nachimuthu, Daniel Brandell, Jyh-Chiang Jiang*, “Prediction of SEI Formation in All-Solid-State Batteries: Computational Insights from PCL-based Polymer Electrolyte Decomposition on Li-Metal”, Batter. Supercaps 2022, 5, e202200088.
50. Yu-Xuan Wang, Mia Rinawati, Jun-De Zhan, Kuan-Yu Lin, Chen-Jui Huang, Kuan-Jung Chen, Hitoshi Mizuguchi, Jyh-Chiang Jiang, Bing-Joe Hwang, and Min-Hsin Yeh*, ”Boron-Doped Graphene Quantum Dots Anchored to Carbon Nanotubes as Noble Metal-Free Electrocatalysts of Uric Acid for a Wearable Sweat Sensor”, ACS Appl. Nano Mater. 2022, 5, 8, 11100–11110.
51. Kuan-Yu Lin, Santhanamoorthi Nachimuthu, Han-Wen Huang, and Jyh-Chiang Jiang*, “Theoretical Insights Toward Alleviating Lattice-Oxygen Evolution by Sulfur Substitution in Li-rich Layered Manganese Oxide Cathode Materials”, npj Comput. Mater. (2022) 8:210.
52. Santhanamoorthi Nachimuthu, Hsiang-Jung Cheng, Hou-Jen Lai, Yu-Hsien Cheng, Wolfgang G. Zeier, and Jyh-Chiang Jiang*, “First-Principles Study on Selenium-doped Li10GeP2S12 Solid Electrolyte: Effects of doping on Moisture Stability and Li-ion Transport Properties”, Mater. Today Chem. 26 (2022) 101223.
53. Fang-Cheng Liang, Zhen-Li Yan, Dhana Lakshmi Busipalli, Jean-Sebastien Benas, Zhi-Xuan Zhang, Su-Ting Han,* Ye Zhou, Jyh-Chiang Jiang,* Chi-Ching Kuo*, “Polymeric Lewis-Based Assisted CsPbBr3–Cs4PbBr6 Perovskite for Light-Emitting Diodes based on Molecular Engineering and Self-Passivation”, J. Mater. Chem. C, 2023, 11, 307–320.
54. Gossa Dare Fao, Hepsiba Niruba Catherine, Chun-Hao Huang, Yi-Lin Lee, Jyh-Chiang Jiang*, Chechia Hu*,” Experimental and theoretical investigation on strengthened Lewis acidity and basicity of g-C3N4 through co-doping of P and S for CO2/glycerol conversion”, Carbon 2023 (201) 129-140.
55. Santhanamoorthi Nachimuthu, Yi-Hui Kuo, Dang Hoai Khanh, Zhan-Jun Zhu, and Jyh-Chiang Jiang*,” Density functional theory study on sensing properties of g-C3N4 sheet to atmospheric gasses: Role of zigzag and armchair edges”, J Chin Chem Soc. 2023;1–10.
56. Gossa Dare Fao, Kefale Wagaw Yizengaw, and Jyh-Chiang Jiang*,” Gossa Dare Fao, Kefale Wagaw Yizengaw, and Jyh-Chiang Jiang*”, Mol Catal 539 (2023) 11301.
57. Shih-Huang Pan, Wen-Xiang Wu, Kuan-Yu Lin, Bing Joe Hwang, Gunther Brunklaus, and Jyh-Chiang Jiang*, “Characterizing the Impact of Mg-doped Li Metal Anode and Excess Electrons on High Concentration Electrolyte Interfacial Stability: A Theoretical Study”, ACS Appl. Energy Mater. 2023, 6, 3291?3300.
Education: Ph.D. Department of Chemistry, National Taiwan University, Taiwan, R.O.C. 1990/09-1994/09
2 Vacancies
Job Description
Batteries
Preferred Intern Education Level
graduate students
Skill sets or Qualities
Experience in theoretical computational chemistry research