National Taiwan University of Science and Technology

Theoretical and Computational Chemistry lab in the National Taiwan University of Science and Technology

Jyh-Chiang Jiang
https://www.ntust-computational-lab.com/

Research Field

Chemistry
Introduction

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

Research Topics

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.

Honor

SCI publications (2024 ~)
Chettri, S; Wu, LT; Rasaily, S ; Sharma, D; Gurung, B; Dewan, R; Tamang, S; Jiang, JC*; Pariyar, A*, Cu2O facet controlled reactivity for peroxidase-like activity, Catalysis Science & Technology 2024, 14, 202-212.

  1. Chou, TC; Hu, YL; Xie, GC; Jiang, JC; Peng, LY ; Tsai, HC ; Yao, CT; Tsai, YJ; Huang, TY ; Hu, JW; Chen, YC; Tsai, MY; Chen, YW; Pan, PS*, The use of multicomponent reactions in the development of bis-boronic acids for the detection of β-sialic acid, Org. Biomol. Chem., 2024, 22, 1639–1645. 
  2. Olana, BN; Pan, SH; Hwang, BJ; Althues, H; Jiang, JC; Lin, SD*, Understanding the formation chemistry of native solid electrolyte interphase over lithium anode and its implications using a LiTFSI/TME-TTE electrolyte and polysulfide additive, J. Mater. Chem. A, 2024, 12, 3659–3670.
  3. Andersson, EKW; Wu, LT; Bertoli, L ; Weng, YC ; Friesen, D; Elbouazzaoui, K; Bloch, S; Ovsyannikov, R; Giangrisostomi, E; Brandell, D; Mindemark, J; Jiang, JC; Hahlin, M*, Initial SEI formation in LiBOB-, LiDFOB-and LiBF 4-containing PEO electrolytes, Journal of Materials Chemistry A 2024, 12, 9184-9199.
  4. Lin, KY; Kuo, RT; Miyazaki, T; Hwang, BJ; Jiang, JC*, Unveiling dendrite-suppressing potential of alkali metal-based alloys in lithium metal batteries, Journal of Energy Storage 2024, 88, 111674.
  5. Wu, LT; Zhan, YT; Li, ZL; Chen, PT; Hwang, BJ; Jiang, JC*, Rational electrolyte design for Li-metal batteries operated under extreme conditions: a combined DFT, COSMO-RS, and machine learning study, Journal of Materials Chemistry A 2024, 12, 15792-15802.
  6. Lai, HJ; Liu, YC; Nachimuthu, S; Lin, SD*; Jiang, JC*, Small iridium clusters supported on TiO2 as catalysts for intensifying low-temperature methane activation and reforming, Chemical Engineering Journal 2024, 492, 152352.
  7. Nachimuthu, S; Zhu, ZJ; Cammarata, A; Jiang, JC*, Bismuth oxyiodide as a highly efficient room temperature NOx gas sensor: Role of surface orientations on sensing performance, Materials Today Physics 2024, 47, 101542.
  8. Lin, KY; Lai, MR; Otani, M; Miyazaki, T*; Jiang, JC*, Assessing Ni2(dobpdc) Anchoring for Mitigating Lithium Polysulfide Dissolution in Lithium–Sulfur Batteries, The Journal of Physical Chemistry C 2024, 128, 16334-16342.
  9. Agnihotri, T; Chu, TH; Jiang, SK; Ahmed, SA; Ranjan, A; Tamilarasan, EB; Yang, SC; Hagos, TM; Muche, ZB; Jiang, JC*; Wu, SH*; Su, WN*; Hwang, BJ*, Multifunctional fluorinated phosphonate-based localized high concentration electrolytes for safer and high-performance lithium-based batteries, Energy Storage Materials 2024, 73, 103787.
  10. Nachimuthu, S; Wang, YY; Pan, SH; Jiang, JC*, First-Principles Molecular Dynamics Study on Reductive Stability of High Concentration Electrolyte on Zn Doped Cu Current Collector Surface, ChemNanoMat 2024, 10, e202400364.
  11. Wu, LT ; Nachimuthu, S ; Kaleta, J; Jiang, JC*, Enhancing optical absorbance and accelerating rotational speed in molecular motors through oriented external electric fields, J. Chem. Phys. 2024, 161, 21430.
  12. S Nachimuthu, CW Yeh, CY Liu, MS Su, JC Jiang*, Exploring complete catalytic cycle of methane oxidation to methanol on Cu2O2 stabilized within MIL-53 (Al) framework: A combined DFT and microkinetic study, Materials Today Catalysis 2024, 7, 100070. 
  13. Nachimuthu, S; Xie, GC; Jiang, JC*, Unraveling the catalytic performance of RuO2(110) for highly-selective ethylene production from methane at low temperature: Insights from first-principles and microkinetic simulations, J. Colloid Interface Sci. 2025, 678, 992-1003.
  14. Yu-Ting Zhan, Liang-Ting Wu, Hsisheng Teng, Jyh-Chiang Jiang*, “Unveiling multi-component hybrid organic-inorganic SEI formation in gel polymer electrolytes: A computational study”, Electrochimica Acta 512 (2025) 145513.
  15. Yu, WL; Lin, KY; Boyle, DT; Tang, MT; Cui, Y; Chen, YL; Yu, Z; Xu, R; Lin, YJ; Feng, GX; Huang, ZJ; Michalek, L; Li, WY; Harris, SJ; Jiang, JC; Abild-Pedersen, F; Qin, J; Cui, Y*; Bao, ZA*, Electrochemical formation of bis(fluorosulfonyl)imide-derived solid-electrolyte interphase at Li-metal potential, Nature Chem 2025, 17, 246-255.
  16. Hou-Jen Lai, Santhanamoorthi Nachimuthu, Hao-Xiang Zheng, and Jyh-Chiang Jiang*, Role of Surface Li Vacancies on the Moisture Stability of Li10SiP2S12 Solid Electrolyte: Insights from First-Principles Calculations, Future Batteries 2025, 5, 100043.
  17. Mengstu Etay Ashebir, Palani Sabhapathy, Osama Nasr, Varad Modak, Omran Moradlou, Amr Sabbah, Chih-Yang Huang, Santhanamoorthi Nachimuthu, Jyh-Chiang Jiang, Ying-Li Hu, Chen-Hsiung Hung, Li-Chyong Chen*, Kuei-Hsien Chen*, Electronic structure engineering of nickel single-atom catalyst by phosphorous for efficient electrocatalytic CO2 reduction reaction in a proton-rich microenvironment, Chem Eng J, 2025, 161319.
  18. Hao-Chen Liu, Guan-Hong Chou, Bo-Sheng Lee, Yu-Hsun Cheng, Jyh-Chiang Jiang*, Lu-Sheng Hong*, Radical chain reaction of methyltrichlorosilane with hydrogen and its role in chemical vapor deposition of stoichiometric SiC films, Chem. Eng. J. Adv. 2025, 22, 100726.
  19. Liang-Ting Wu, Jonas Mindemark, Daniel Brandell, and Jyh-Chiang Jiang*, Reactivity of Carbonyl-Containing Solid Polymer Electrolytes in Lithium–Metal Batteries from First-Principles Molecular Dynamics, ACS Appl. Polym. Mater. 2025, 7, 3636-3646.
  20. Chia-Huan Chung, Liang-Ting Wu, Daniel Muara Sentosa, Chun-Chieh Ho, Po-Wei Chi, Wen-Chia Hsu, Kuo-Wei Yeh, Chung-Chieh Chang, Bing Joe Hwang, Maw-Kuen Wu*, Jyh-Chiang Jiang*, Chien-Chieh Hu*, and Yu-Cheng Chiu*, “Enhancing Anode-Free Battery Performance with Self-Healing Single-Ion Conducting PAMPS-co-PBA Copolymer Interfaces”, ACS Appl. Mater. Interfaces 2025, 17, 23872−23884.
  21. Berhanu Degagsa Dandena, Liang-Ting Wu, Tsung-I Yeh, Chia-Yu Chang, Jyh-Chiang Jiang, Dah-Shyang Tsai, Martin Ihrig, Gashahun Gobena Serbessa, Sheng Chiang Yang, Keseven Lakshmanan, Hwo-Shuenn Sheu, Chia-Hsin Wang, She Huang Wu, Wei-Nien Su*, Bing Joe Hwang*, Intrinsically-ductile Argyrodite Solid Electrolytes to Improve the Performance 2 of All-Solid-State Lithium Batteries, Chem. Eng. J. 2025, 162450.
  22. Zhe-Cheng Li, Shi-Hong Xu, Jyh-Chiang Jiang*, Liang-Yih Chen*, Mn and Br co-substitution CsPbI3 perovskite quantum dots used for white light-emitting diodes, J. Taiwan Inst. Chem. Eng. 172 (2025) 106139. 
  23. Liang-Ting Wu, Daniel Brandell, Payam Kaghazchi, Jyh-Chiang Jiang*, Interfacial Degradation of PEO-based Polymer Electrolytes on the NMC Cathode and CEI Components Prediction, J. Chem. Phys. 2025 (163) 094706.
  24. Liang-Ting Wu, Bing Joe Hwang, and Jyh-Chiang Jiang*, Combined Machine Learning and Computational Protocols to Predict Electrolyte Behavior and SEI Formation in Li-Metal Batteries, Chem. Eng. J. 515 (2025) 163801. 
  25. Santhanamoorthi Nachimuthu, Mao-Sheng Su, Liang-Ting Wu, and Jyh-Chiang Jiang*, Tunable CO2 Capture in N-Ethylethylenediamine Functionalized Mg2-MOF-74: Unraveling the Role of Diamine Basicity in Reactivity and Adsorption Capacity, Chem. Eng. J. 515 (2025) 163587.
  26. Indumathy Balakrishnan, Nanditta Nandy, Amarnath Pasupathi, Yugeswaran Subramaniam*, Santhanamoorthi Nachimuthu, Jyh-Chiang Jiang, Exploring the synergistic effects of CO2 in N2 gliding arc plasma for enhanced green ammonia synthesis, Fuel 399 (2025) 135632.
  27. Zhong-Lun Li, Liang-Ting Wu, Bing Joe Hwang, and Jyh-Chiang Jiang*, Automated Phase Diagram Construction for Multi-Component Electrolytes in Li-Metal Batteries Using Combined DFT and COSMO-RS Approaches, Electrochimica Acta 536 (2025) 146802. 
  28. Liang-Ting Wu, Yu-Ting Zhan, Yu-Cheng Chiu, and Jyh-Chiang Jiang*, Multifunctional Zwitterionic Self-Healing Polymer Electrolytes for Anode-Free Lithium-Metal Batteries, Small 2025 (21) 2503382.
  29. Shih-Huang Pan, Hsu-Ting Yeh, Eugene C. Lin, Jyh-Chiang Jiang*, and Tzyy-Schiuan Yang*, Deciphering Hydrogen Bonds and Solvent Structures in N-Methylurea/Choline Chloride Deep Eutectic Mixtures through Ab Initio Molecular Dynamics Simulations and Raman Spectroscopy, J Mol Liq. 436 (2025) 128229.
  30. Liang-Ting Wu, Jyh-Chiang Jiang*, Designing Highly Selective NO2 and SO3 Sensors via Doped and Substituted Polythiophene: A DFT, NEGF, and Microkinetic Study, J Mater Chem A, 2025, 13, 32331 – 32343.
  31. Si-Jie J, Liang-Ting Wu, Jyh-Chiang Jiang*, Crystallographic Direction Effects in MoSe2 for Highly Selective SO3 Sensing: An Integrated DFT and NEGF Study, Suf. Interfaces 76 (2025) 107964.
  32. Santhanamoorthi Nachimuthu, Che-Chih Chu, Zhong-Lun Li, Kenta Hongo, Ryo Maezono, and Jyh-Chiang Jiang*, Facet-Specific Nitrogen Vacancy Engineering in BaMO2N (M = Ta, Nb) for Enhanced Electrochemical Ammonia Production: Insights from First-Principles Calculations, Mater Today Catal 2025, 11, 100125.
  33. Shih-Huang Pan, Minoru Otani, Tsuyoshi Miyazaki*, and Jyh-Chiang Jiang*, Unraveling the Nitrogen Fixation and Electrochemical Reduction to Ammonia on IrO2 (110): DFT, ESM-RISM, and Microkinetic Simulation, J. Catal. 2026, 453, 116566.
  34. Seongbo Lee,†, Jayaraman Theerthagiri†, Shih-Huang Pan†, Jyh-Chiang Jiang*, Myong Yong Choi*, Infrared-Driven High-Entropy Perovskites for Efficient Nitrate-to-Ammonia Conversion via B-site Engineering, Mater Today 92 (2026) 44–60.
  35. Ching-Hsun Wu, Liang-Ting Wu, Wen-Hsiang Wu, Yannik Schneider, Bo-Cheng Zhao, Jyh-Chiang Jiang, Yu-Chang Lin, Pei-Yu Huang, Yao-Chang Lee, Wei-Tsung Chuang, Ya-Sen Sun, Yuh-Lang Lee, Jeng-Shiung Jan, Felix H Richter, and Hsisheng Teng*, Ceramic-induced polymer reconstruction to promote Li+ migration in electrolyte and interphase layers of solid-state lithium batteries, Adv. Funct. Mater. 2026, 36, e23316  
  36. Liang-Ting Wu, Konstantin Köster, Milica Zdravković, Jyh-Chiang Jiang, and Payam Kaghazchi*, Data-Driven Phase Prediction for Na-ion Battery Design, Advanced Energy Materials (in press)
  37. Kateřina Bezděková, Lukáš Severa, Eva Kaletová, Katarina Majerová Varga, Liang-Ting Wu, Jyh-Chiang Jiang, Ivana Císařová, and Jiří Kaleta*, Surface-Decoupled Altitudinal and Azimuthal Triptycene-Fused Tetrapodal Molecular Motors, Angew. Chem. Int. Ed. 2026, 65, e202513922. 
  38. Liang-Ting Wu, Zhong-Lun Li, Shih-Ying Yen, Payam Kaghazchi, Jyh-Chiang Jiang*, Probing entropic control of stacking phase preference in layered oxide cathodes for sodium-ion batteries via machine-learning potentials and Monte Carlo simulations, npj Comp Mater. 2026, 12, 86.  
  39. Liang-Ting Wu, Yu-Ting Zhan, Bing Joe Hwang, Daniel Brandell, Jyh-Chiang Jiang*, Understanding the role of residual water in PEO-based electrolytes at the anode interface through atomistic modeling, J Energy Storage 2026, 152, 120727.
  40. Hanh T. T. Nguyen, Liang-Ting Wu, Chen-Wei Hsu, Jyh-Chiang Jiang, and Hsisheng Teng*, Copper-Integrated Solid Polymer Electrolyte Enhances Lithium Ion Transport and Durability in Lithium Metal Batteries, Energy Storage Materials 84 (2026) 104780.
  41. Santhanamoorthi Nachimuthu, Chiu-Neng Su, Bing Joe Hwang, and Jyh-Chiang Jiang*, Interfacial Reactivity in Lithium Metal Batteries: Anion-Dominated Solvation and Li–Al Alloy Stabilization, Journal of Power Sources 677 (2026) 240033.
  42. Santhanamoorthi Nachimuthu, Shi-Hong Xu, Bing Joe Hwang, and Jyh-Chiang Jiang*, Chlorine Substitution as a Pathway to Prevent Oxygen Release and Transition-Metal Dissolution, J Mater. Chem. A 2026, 14, 8187 – 8201.
  43. Zhong-Lun Li, Liang-Ting Wu, Payam Kaghazchi, Jyh-Chiang Jiang*, Improved sampling algorithms for configurational space searching in complex and high-entropy materials for metal-ion batteries, Journal of Power Sources (in press)
  44. Santhanamoorthi Nachimuthu, Hao-Wen Chang, Ryo Maezono, Bing Joe Hwang, and Jyh-Chiang Jiang*, Origins of Li2S-rich layer formation at Li6PS5Cl|Li Interface: Insights from First-Principles Simulations, Batteries and Supercap 2026; 9:e202600008. 
  45. Yu Lo; Zhong-Lun Li; Yin-Chen Hsu; Jyh-Chiang Jiang*; Wei-Ren Liu*, SiO2-doped Li6PS5Br Argyrodites with Enhanced Air Stability and Li-Metal Compatibility for All-Solid-State Lithium Batteries, Journal of Power Sources (in press)
  46. Seongbo Lee, Jayaraman Theerthagiri, Shih-Huang Pan, Wanwisa Limphirat, Jyh-Chiang Jiang*, Myong Yong Choi*, NiMo Dual-Atom Dimers on Pd Nanosheets for Selective C-H/C-C Bond Cleavage of Ethylene Glycol to C1 and C2 products, Adv Mater (in press)
  47. Liang-Ting Wu, Daniel Brandell, Bing Joe Hwang, Jyh-Chiang Jiang*, Polymer–surface interactions suppress oxygen evolution and cation mixing in Ni-rich layered oxides for lithium batteries, submitted Small
  48. Liang-Ting Wu, Norio Takenaka,* Jyh-Chiang Jiang,* and Atsuo Yamada*, Fundamental Understanding of Oxidative Stability in Fluorinated Asymmetric Ethers for Li Batteries, Angew. Chem. Int. Ed. (in revision)
  49. Teklay Mezgebe Hagos, Chen-Wei Hsu, Yosef Nikodimos, Bereket Woldegbreal Taklu, Tripti Agnihotri, Ashok Ranjan, Kassie Nigus Shitaw, Yan Heng Wu, Yu Chun Huang, Zabish Bilew Muche, Steven Suwito, Jyh-Chiang Jiang, Wei- Nien Su*, and Bing Joe Hwang*, Enabling Ether Electrolyte for Anode-Free Lithium Metal Batteries by Weakening Solvation Power via Asymmetric Dimer Formation, Nano Energy 154 (2026) 112022.
Educational Background

Education: Ph.D. Department of Chemistry, National Taiwan University, Taiwan, R.O.C. 1990/09-1994/09