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Li Batteries








  • Shivanand Chettri, Liang-Ting Wu, Sagarmani Rasaily, Debesh Sharma, Bikram Gurung, Rajani Dewan, Sudarsan Tamang, Jyh-Chiang Jiang*, and Anand Pariyara*

Cu2O Facet Controlled Reactivity for Peroxidase-like Activity

Catal. Sci. Technol., 2023. DOI: 10.1039/D3CY01399E

  • Fang-Yi Tu, Hou-Jen Lai, Te-An Chiu, Jyh-Chiang Jiang*, and Wen-Yueh Yu*

Activation of dimethyl carbonate on CeO2 surface: A combined experimental and theoretical study

Surfaces and Interfaces, 2023, 43, 103597. DOI: 10.1016/j.surfin.2023.103597

  • Liang-Ting Wu, Santhanamoorthi Nachimuthu, Daniel Brandell, Chia-Ni Tsai, Pei-Hsuan Wang, Yeh-Wei Li, and Jyh-Chiang Jiang*

Role of copper as current collectors in the reductive reactivity of polymers for anode-free lithium metal batteries - Insights from DFT and AIMD studies

Mater. Today Phys.2023, 38, 101253. DOI: 10.1016/j.mtphys.2023.101253

  • Kuan-Yu Lin, Zhong-Ming Xie, Lu-Sheng Hong, and Jyh-Chiang Jiang*

Insights into the capture mechanism of CO2 by diamine-appended Mg2(dobpdc): a combined DFT and microkinetic modeling study

J. Mater. Chem. C, 2023, 11, 13085-13094. DOI: 10.1039/D3TC01381B

  • Rajeshkumar Anbazhagan, Rajakumari Krishnamoorthi, Ahmed F.M. EL Mahdy, Hou-Jen Lai, Santhanamoorthi Nachimuthu, Jyh-Chiang Jiang, Darieo Thankachan, Van Thi Thuy Dinh, and Hsieh-Chih Tsai

Size-controlled synthesis of unusual hydrogen-bonded imine-linked covalent organic framework for trypsin immobilization and drug delivery

Polymer, 2023, 283, 126257. DOI: 10.1016/j.polymer.2023.126257

  • Shi-Kai Jiang, Sheng-Chiang Yang, Yosef Nikodimos, Shing-Jong Huang, Kuan-Yu Lin, Yi-Hui Kuo, Bo-Yang Tsai, Jhao-Nan Li, Shawn D. Lin, Jyh-Chiang Jiang, She-Huang Wu, Wei-Nien Su*, and Bing Joe Hwang*

Lewis Acid Probe for Basicity of Sulfide Electrolytes Investigated by 11B Solid-State NMR

JACS Au, 2023, 3, 8, 2174–2182.  DOI: 10.1021/jacsau.3c00242

  • Orynbay Zhanadilov, Hee Jae Kim, Hou-Jen Lai, Jyh-Chiang Jiang, Aishuak Konarov, Almagul Mentbayeva, Zhumabay Bakenov, Kee-Sun Sohn, Payam Kaghazchi*, and Seung-Taek Myung*

Exploiting High-Voltage Stability of Dual-Ion Aqueous Electrolyte Reinforced by Incorporation of Fiberglass into Zwitterionic Hydrogel Electrolyte

Small, 2023, 2302973.  DOI: 10.1002/smll.202302973

  • Yu-Hsing Lin, Liang-Ting Wu, Yu-Ting Zhan, Jyh-Chiang Jiang, Yuh-Lang Lee, Jeng-Shiung Jan, and Hsisheng Teng*

Self-Assembly Formation of Solid-Electrolyte Interphase in Gel Polymer Electrolytes for High Performance Lithium Metal Batteries 

Energy Storage Mater., 2023, 61, 102868.  DOI: 10.1016/j.ensm.2023.102868

  • Shih-Huang Pan, Santhanamoorthi Nachimuthu, Bing Joe Hwang, Gunther Brunklaus, and Jyh-Chiang Jiang*

Synergistic Dual Electrolyte Additives for Fluoride Rich Solid-Electrolyte Interface on Li Metal Anode Surface: Mechanistic Understanding of Electrolyte Decomposition​ 

J. Colloid Interface Sci., 2023, 649, 804-814.  DOI: 10.1016/j.jcis.2023.06.147

  • Hou-Jen Lai, Yu-Cheng Liu, Santhanamoorthi Nachimuthu, Jyh-Chiang Jiang*, and Shawn D. Lin*

Low-Temperature Water Gas Shift Reaction over Highly Dispersed Ir on TiO2─Influence of the Ir Dispersed State and the Metal–Support Interface

J. Phys. Chem. C, 2023, 127, 25, 11986–11996. DOI: 10.1021/acs.jpcc.3c01516

  • Liang-Ting Wu, Edvin K. W. Andersson, Maria Hahlin, Jonas Mindemark, Daniel Brandell*, and Jyh-Chiang Jiang*

A method for modelling polymer electrolyte decomposition during the Li-nucleation process in Li-metal batteries 

Sci. Rep., 2023, 13, 9060. DOI: 10.1038/s41598-023-36271-5

  • Santhanamoorthi Nachimuthu, Ming-Quan Cai, Yi-Chieh Wang, Shi-Hong Xu, Liang-Yih Chen*, and Jyh-Chiang Jiang*

Role of surface terminations in the chemical stability of CH3NH3PbI3 perovskite in combined light, H2O, and O2 environments: DFT/AIMD calculations and experimental validation

Mater. Today Adv, 2023, 18, 100370. DOI: 10.1016/j.mtadv.2023.100370

  • Shih-Huang Pan, Kuan-Yu Lin, Wen-Xiang Wu, Bing Joe Hwang, 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, 6, 3291-3300. DOI: 10.1021/acsaem.2c03875

  • Gossa Dare Fao, Kefale Wagaw Yizengaw, and Jyh-Chiang Jiang*

Mechanistic insights for electroreduction of CO2 on pristine monoclinic α-Bi2O3 (120) surface.

Molecular Catalysis, 2023, 539, 113012. DOI: 10.1016/j.mcat.2023.113012



  • Fang-Cheng Liang, Zhen-Li Yan, Dhana Lakshmi Busipalli, Jean-Sebastien Benas, Zhi-Xuan Zhang, Su-Ting Han, Ye Zhou*, Jyh-Chiang Jiang*, and Chi-Ching Kuo*

Enhancing the stability of the polymeric Lewis-base-assisted dual-phase 3D CsPbBr3–Cs4PbBr6 perovskite by molecular engineering and self-passivation

J. Mater. Chem. C, 2023,11, 307-320. DOI: 10.1039/D2TC03690H

  • 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. DOI: 10.1002/jccs.202200442

  • Kuan-Yu Lin, Santhanamoorthi Nachimuthu, Han-Wen Huang, and Jyh-Chiang Jiang*

Theoretical Insights on Alleviating Lattice-Oxygen Evolution by Sulfur Substitution in Li1.2Ni0.6Mn0.2O2 Cathode Material

Npj Comput. Mater. 2022, 8, 210. DOI: 10.1038/s41524-022-00893-6

  • Santhanamoorthi Nachimuthu, Hsiang-Jung Cheng, Hou-Jen Lai, Yu-Hsien Cheng, Rui-Tong Kuo, Wolfgang G. Zeier, Bing Joe Hwang, 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., 2022, 26, 101223. DOI: 10.1016/j.mtchem.2022.101223

  • Gossa Dare Fao, Hepsiba Niruba Catherine, Chun-Hao Huang, Yi-Lin Lee, Jyh-ChiangJiang*, and Chechia Hu*

Unraveling the effects of P and S doping over g-C3N4 in strengthening Lewis basicity for CO2/glycerol conversion: A theoretical and experimental study

Carbon, 2023, 201, 129-140. DOI: 10.1016/j.carbon.2022.09.011

  • 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. DOI: 10.1039/D2RA03585E

  • 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. DOI: 10.1021/acsanm.2c02279

  • Ming-Quan Cai, Dhana Lakshmi Busipalli, Shi-Hong Xu, Santhanamoorthi Nachimuthu, and Jyh-Chiang Jiang*

Exploring the 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. DOI: 10.1039/D2SE00806H

  • Gossa Dare Fao, and Jyh-ChiangJiang*

Theoretical investigation of CO2 conversion on corrugated g-C3N4 Surface decorated by single-atom of Fe, Co, and Pd

Molecular Catalysis. 2022, 526, 112402. DOI: 10.1016/j.mcat.2022.112402

  • Tigist Ayalew Abay, Wondemagegn H. Wanna, Thiyagarajan Natarajan, Yi-Fang Tsai, Damodar Janmanchi, Jyh-Chiang Jiang*Raed Abu-Reziq*, and 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

Molecular Catalysis. 2022, 526, 112397. DOI: 10.1016/j.mcat.2022.112397

  • Liang-Ting Wu, Santhanamoorthi Nachimuthu, Daniel Brandell, and Jyh-Chiang Jiang*

Prediction of SEI Formation in All-Solid-State Batteries: Computational Insights from PCL-based Polymer Electrolyte Decomposition on Lithium-Metal

Batteries & Supercaps2022, 5, e202200088, 125563. DOI: 10.1002/batt.202200088

  • Igor Rončević, Eva Kaletová, Katarina Varga, Ivana Císařová, Zdeněk Bastl, Jyh-Chiang Jiang, and Jiří 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. C2022, 126, 16, 7193–7207. DOI: 10.1021/acs.jpcc.1c10627



  • Santhanamoorthi Nachimuthu, Liang-Ting Wu, Jiří Kaleta, Hsin-Yu Yu, Pei-Rou Wu, and 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., 2022, 277, 125563. DOI: 10.1016/j.matchemphys.2021.125563

  • Santhanamoorthi Nachimuthu, Hou-Jen Lai, Yu-Chih Chen, and Jyh-ChiangJiang*

Comparable Catalytic Activity of a Low-Cost Catalyst IrO2/TiO2 for Methane Conversion- A Density Functional Theory Study

Appl. Surf. Sci., 2021, 577, 151938. DOI: 10.1016/j.apsusc.2021.151938

  • Pin-Jun Lin, Chen-Hao Yeh, and Jyh-Chiang Jiang*

Theoretical insight into hydroxyl production via H2O2 decomposition over the Fe3O4(311) surface

RSC Adv., 2021, 11, 36257-36264. DOI: 10.1039/D1RA06943H

  • Kuan-Yu Lin, Ming-Quan Cai, Yu-Ting Wu, Min-Hsin Yeh*, and Jyh-Chiang Jiang*

Boron and Nitrogen Codoped Multilayer Graphene as a Counter Electrode: A Combined Theoretical and Experimental Study on Dye-Sensitized Solar Cells under Ambient Light Conditions

J. Phys. Chem. C, 2021, 125, 45, 24894–24901. DOI: 10.1021/acs.jpcc.1c06646

  • Santhanamoorthi Nachimuthu, Han-Wen Huang, Kuan-Yu Lin, 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., 2021, 563, 150334, DOI: 10.1016/j.apsusc.2021.150334

  • 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

Mater. Adv., 2021, 2, 4685-4693. DOI: 10.1039/D1MA00254F

  • Santhanamoorthi Nachimuthu, Tsung-Ruei Chen, Chen-Hao Yeh, Lu-Sheng Hong, and Jyh-Chiang Jiang*

Combined Density Functional Theory and Microkinetics Study to Predict Optimum Operating Conditions of Si (100) Surface Carbonization by Acetylene for High Power Devices

J. Phys. Chem. Lett., 2021, 12, 19, 4558–4568. DOI: 10.1021/acs.jpclett.1c01044

  • Chen-Hao Yeh, Abdul Hannan Khan, Tsuyoshi Miyazaki*, and Jyh-Chiang Jiang*

The investigation of methane storage at the Ni-MOF-74 material: a periodic DFT calculations

Phys. Chem. Chem. Phys., 2021, 23, 12270-12279. DOI: 10.1039/D1CP01276B

  • Chen-Jui Huang, Kuan-Yu Lin, Yi-Chen Hsieh, Wei-Nien Su, Chia-Hsin Wang, Gunther Brunklaus, Martin Winter, Jyh-Chiang Jiang*, and Bing Joe Hwang*

New Insights into the N–S Bond Formation of a Sulfurized-Polyacrylonitrile Cathode Material for Lithium-Sulfur Batteries

ACS Appl. Mater. Interfaces, 2021, 13, 12, 14230–14238. DOI: 10.1021/acsami.0c22811

  • Santhanamoorthi Nachimuthu, Liang He, Hsiang-Jung Cheng, Reinard Dona Tiono, and Jyh-Chiang Jiang*

A first-principles study on double-sided decorated boron–nitrogen co-doped graphene by vanadium for enhanced low-temperature reversible hydrogen storage

Sustain. Energy Fuels, 2021,5, 2159-2168. DOI: 10.1039/D0SE01920H

  • Chen-Hao Yeh, Bing-Cheng Ji, Santhanamoorthi Nachimuthu, and Jyh-Chiang Jiang*

A computational study of CO oxidation on IrO2 (1 1 0) surface

Appl. Surf. Sci., 2021, 539, 148244, DOI: 10.1016/j.apsusc.2020.148244



  • Santhanamoorthi Nachimuthu, Zih-Jie Tai, Gunther Brunklaus, and Jyh-Chiang Jiang*

Elucidating the Improved Electrolyte Stability with Novel Benzimidazole Salt on the Li Anode Surface: Insights into Interfacial Reactions 

J. Phys. Chem. C, 2020, 124, 43, 23523–23531. DOI: 10.1021/acs.jpcc.0c07224

  • Yohannes Mulugeta Hailu, Minh T Nguyen, and Jyh-Chiang Jiang*

Theoretical Study on the Interaction of Iodide Electrolyte/Organic Dye with the TiO2 Surface in Dye-Sensitized Solar Cells

Phys. Chem. Chem. Phys., 2020, 22, 26410-26418. DOI: 10.1039/D0CP02532A

  • 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.2020, 385, 265–273. DOI: 10.1016/j.jcat.2020.03.018

  • 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., 2020, 514, 145897. DOI: 10.1016/j.apsusc.2020.145897

  • 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. DOI: 10.1039/C9CP06341B

  • 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 C─C coupling: A density functional theory study

J. Comput. Chem., 2020, 41, 194–202. DOI: 10.1002/jcc.26088

  • Yohannes Mulugeta Hailu, My Phuong Pham-Ho, Minh Tho Nguyen, and Jyh-Chiang Jiang*

Silole and selenophene-based D-π-A dyes in dye-sensitized solar cells: Insights from optoelectronic and regeneration properties

Dyes and Pigments, 2020, 108243. DOI: 10.1016/j.dyepig.2020.108243

  • Yen‐Ju Wu, Yann‐Wen Lan, Shih‐Chieh Hsu, Chen‐Hao Yeh, Yu‐Seng Ku, Jyh-Chiang Jiang, and Yibin Xu*

Tuning Interfacial Thermal and Electrical Conductance across a Metal/MoS2 Monolayer through N‐Methyl‐2‐pyrrolidone Wet Cleaningl theory study

Adv. Mater. Interfaces, 2020, 7, 2000364. DOI: 10.1002/admi.202000364



  • 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., 2019, 797, 1437982. DOI: 10.1016/j.apsusc.2019.143798

  • 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, 50, 30373-30381. DOI: 10.1021/acs.jpcc.9b08565

  • 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 Lithium-Ion Batteries

J. Phys. Chem. Lett., 2019, 10, 17, 4842-4850. DOI: 10.1021/acs.jpclett.9b01516

  • Yohannes Mulugeta Hailu, My Phuong Pham-Ho, Minh Tho Nguyen, and Jyh-Chiang Jiang*

Silole and selenophene-based D-π-A dyes in dye-sensitized solar cells: Insights from optoelectronic and regeneration properties.

Dyes and Pigments, 2020, 108243. DOI: 10.1016/j.dyepig.2020.108243

  • Chen-Hao Yeh, Thong Minh Le Pham, Santhanamoorthi Nachimuthu, and Jyh-Chiang Jiang*

Effect of External Electric Field on Methane Conversion on IrO2(110)

ACS Catal., 2019, 9, 8230-8242. DOI: 10.1021/acscatal.9b01910

  • Shi-En Fu, Chen-Hao Yeh, Pin-Jun Lin, Santhanamoorthi Nachimuthu*, and Jyh-Chiang Jiang*

A first principles study of CO oxidation over gold clusters: The catalytic role of boron nitride support and water

Mol. Catal., 2019, 471, 44-53. DOI: 10.1016/j.mcat.2019.04.015

  • Santhanamoorthi Nachimuthu, Wan-Ru Shie, Der-Jang Liaw, Roman V. Romashko, 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, 22, 4735-4744. DOI: 10.1021/acs.jpcb.9b00393

  • Chen-Hao Yeh, Yung-Jou Hsiao, and Jyh-Chiang Jiang*

Dopamine Sensing by Boron and Nitrogen Co-Doped Single-Walled Carbon Nanotubes: A First-Principles Study

Appl. Surf. Sci., 2019, 473, 59-64. DOI: 10.1016/j.apsusc.2018.12.137

  • Dhana Lakshmi Busipalli, 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. DOI: 10.1002/jccs.201800443



  • 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. DOI: 10.1021/acs.jpcc.8b06956

  • 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. DOI: 10.1039/C8CP02568A

  • 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. DOI: 10.1039/C8CP03821J

  • Chen-Hao Yeh, Steve S.-F. Yu, Sunney I. Chan, and Jyh-Chiang Jiang*

Quantum Chemical Studies of Methane Oxidation to Methanol on a Biomimetic Tricopper Complex: Mechanistic Insights

Chemistryselect, 2018, 3, 5113-5122. DOI: 10.1002/slct.201800550

  • Ya-Han Chiang, Kuan-Yu Lin, Yu-Hsuan Chen, Mulu Alemayehu Abate, Jia-Yaw Chang*, and 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. DOI: 10.1039/C8TA01064A

  • Jemal Yimer Damte, Shang-lin Lyu, Ermias Girma Leggesse*, and Jyh Chiang Jiang*

Methanol decomposition reactions over a boron-doped graphene supported Ru–Pt catalyst

Phys. Chem. Chem. Phys., 2018, 20, 9355 – 9363. DOI: 10.1039/C7CP07618E

  • Huyen Thi Nguyen, Jyh-Chiang Jiang*, and Minh Tho Nguyen*

A theoretical design of some silole-based dibenzothiophene-S, S-dioxide semiconducting compounds for red phosphorescence

Org. Electronics, 2018, 54, 270–276. DOI: 10.1016/j.orgel.2017.12.051

  • Qiang Zhang, Chou-Yi Tsai, Taufik Abidin, Jyh-Chiang Jiang, Wan-Ru Shie, and Der-Jang Liaw*

Transmissive-to-black fast electrochromic switching from a long conjugated pendant group and a highly dispersed polymer/SWNT

Polym Chem, 2018, 9, 619-626. DOI: 10.1039/C7PY01863K



  • 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. DOI: 10.1039/C7CP05962K

  • Yohannes Mulugeta Hailu, Wan-Ru Shie, Santhanamoorthi Nachimuthu*, and Jyh- Chiang Jiang*

New insights into Organic Dye Regeneration Mechanism in Dye-Sensitized Solar Cells: A Theoretical Study

ACS Sustainable Chem. Eng., 2017, 5, 8619–8629. DOI: 10.1021/acssuschemeng.7b01174

  • 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, 2017, 347, 78–85. DOI: 10.1016/j.jphotochem.2017.07.018

  • 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. DOI: 10.1038/s41598-017-05408-8

  • Thong Le Minh Pham, Santhanamoorthi Nachimuthu, Jer-Lai Kuo, and Jyh-Chiang Jiang*

A DFT study of Ethane Activation on IrO2(110) Surface by Precursor-mediated Mechanism

Applied. Catal. A, 2017, 541, 8-14. DOI: 10.1016/j.apcata.2017.04.018

  • Yu-Cheng Liu, Santhanamoorthi Nachimuthu, Kai-Hao Tsau, 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. DOI: 10.1002/slct.201601138



  • Po-I Wang, Chou-Yi Tsai, Yung-Jou Hsiao, Jyh-Chiang Jiang*, and Der-Jang Liaw*

High-Purity Semiconducting Single-Walled Carbon Nanotubes via Selective Dispersion in Solution Using Fully Conjugated Polytriarylamines

Macromolecules, 2016, 49, 8520-8529. DOI: 10.1021/acs.macromol.6b01991

  • Yu-Cheng Liu, Santhanamoorthi Nachimuthu, Yu-Cheng Chuang, Young Ku*, and Jyh-Chiang Jiang*

Reduction mechanism of iron titanium based oxygen carriers with H2 for chemical looping applications – a combined experimental and theoretical study

RSC Advances, 2016, 6, 106340–106346. DOI: 10.1039/C6RA22922K

  • Cheng-Hua Lee, Hung-Yu Huang, Jey-Jau Lee, Chia-Yuan Huang, Ya-Chuan Kao, Gene- Hsiang Lee, Shie-Ming Peng, Jyh-Chiang Jiang, Ito Chao,* and Kuang-Lieh Lu*

Amide-CO2 Interaction Induced Gate-Opening Behaviour for CO2 Adsorption in 2-Fold Interpenetrating Framework

ChemistrySelect, 2016, 1, 2923–2929. DOI: 10.1002/slct.201600345

  • Ermias Girma Leggesse, Kai-Hao Tsau, Yu-Tsung Liu, and Jyh-Chiang Jiang*

Adsorption and Decomposition of Ethylene Carbonate on LiMn2O4 Cathode Surface

Electrochim Acta, 2016, 210, 61–70. DOI: 10.1016/j.electacta.2016.05.123

  • Ermias Girma Leggesse, Ting-Yi Wei, Santhanamoorthi Nachimuthu, and Jyh-Chiang Jiang*

Theoretical Study of the Reductive Decomposition of Vinylethylene Sulfite as an Additive in Lithium Ion Battery

JCCS, 2016, 63, 480-487. DOI: 10.1002/jccs.201600076

  • Ermias Girma Leggesse, Chi-Liang Chen, and Jyh-Chiang Jiang*

Lithium diffusion in graphene and graphite: Effect of edge morpology

Carbon, 2016, 103, 209-216. DOI: 10.1016/j.carbon.2016.03.016

  • Vo Thanh Cong, Lam K. Huynh, Jyh-Chaing Jiang, Nguyen Thi Ai Nhung, and Pham Van Tat*

Density Function Theory Study of Water Gas Shift Reaction on 2Cu/ZnO (1010) Surface

Comput Theor Chem, 2016, 1081, 62–70. DOI: 10.1016/j.comptc.2016.02.011

  • Po-I. Wang, Wan-Ru Shie, Jyh-Chiang Jiang, Lain-Jong Li, and Der-Jang Liaw*

Novel poly(triphenylamine-alt-fluorene) with asymmetric hexaphenylbenzene and pyrene moieties: synthesis, fluorescence, flexible near- infrared electrochromic devices and theoretical investigation

Polym Chem, 2016, 7, 1505-1516. DOI: 10.1039/C5PY01971K

  • Santhanamoorthi Nachimuthu, Wei-Chieh Chen, Ermias Girma Leggesse, and Jyh-Chiang Jiang*

First Principles study of Organic sensitizers for Dye Sensitized Solar Cells: Effects of Anchoring Groups on optoelectronic properties and Dye aggregation

Phys. Chem. Chem. Phys., 2016, 18, 1071-1081. DOI: 10.1039/C5CP04877J

  • Hsin-Ni Chiang, Santhanamoorthi Nachimuthu*, Ya-Chin Cheng, Nur Pradani Damayanti, and Jyh-Chiang Jiang*

A DFT study of Ethanol adsorption and decomposition over α-Al2O3(0001) surface

Appl Surf Sci, 2016, 363, 636-643. DOI: 10.1016/j.apsusc.2015.11.260



  • Santhanamoorthi Nachimuthu, Po-Jung Lai, Ermias Girma Leggesse, and Jyh-Chiang Jiang*

A First Principles study on Boron-doped Graphene decorated by Ni-Ti-Mg atoms for Enhanced Hydrogen Storage Performance

Sci. Rep., 2015, 5, 16797. DOI: 10.1038/srep16797

  • Thong Le Minh Pham, Ermias Girma Leggesse, and Jyh-Chiang Jiang*

Ethylene Formation by Methane Dehydrogenation and C-C Coupling Reaction on Stoichiometric IrO2 (110) surface: A Density Functional Theory Investigation

Catal Sci Technol, 2015, 5, 4064–4071. DOI: 10.1039/C5CY00118H

  • Tun Sriana, Ermias Girma Leggesse*, and Jyh-Chiang Jiang*

Novel Benzimidazole Salts for Lithium Ion Battery Electrolytes: Effects of Substituents.

Phys. Chem. Chem. Phys., 2015, 17, 16462-16468. DOI: 10.1039/C5CP00982K

  • Tsung-Fan Teng, Santhanamoorthi Nachimuthu, Wei-Hsiu Hung, and Jyh-Chiang Jiang*

A first principles study of H2S adsorption and reaction on Ge(100) surface

RSC Advances, 2015, 5, 3825–3832. DOI: 10.1039/C4RA08887E

  • Kuang-Lieh Lu, Cheng-Hua Lee, Jing-Yun Wu, Gene-Hsiang Lee, Shie-Ming Peng, and Jyh-Chiang Jiang*

Amide-containing zinc(II) metal- organic layer networks: structure-CO2 capture relationship

Inorg. Chem. Front., 2015, 2, 477-484. DOI: 10.1039/C4QI00241E



  • Santhanamoorthi Nachimuthu, Kuan-Hwa Lai, Fadlilatul Taufany, and Jyh-Chiang Jiang*

Theoretical study on molecular design and optical properties of efficient organic sensitizers

Phys. Chem. Chem. Phys., 2014, 16, 15389 - 15399. DOI: 10.1039/C4CP01653J

  • Chieh-Yu Tseng, Fadlilatul Taufany, Santhanamoorthi Nachimuthu*, Jyh-Chiang Jiang*, and Der-Jang Liaw

Design Strategies for Metal free-Organic Sensitizers for Dye Sensitized Solar Cells: Role of Donor and Acceptor Monomers

Organic Electronics, 2014, 15, 1205–1214. DOI: 10.1016/j.orgel.2014.03.022

  • Huei-Tang Wang, Fadlilatul Taufany, Santhanamoorthi Nachimuthu*, and Jyh-Chiang Jiang*

Theoretical studies on effective metal-to-ligand charge transfer characteristics of novel ruthenium dyes for dye sensitized solar cells

J Comput Aided Mol Des, 2014, 28, 565–575. DOI: 10.1007/s10822-014-9742-2

  • Santhanamoorthi Nachimuthu, Po-Jung Lai, and Jyh-Chiang Jiang*

Efficient hydrogen storage in boron doped graphene decorated by transition metals- a first-principles study

Carbon, 2014, 73, 132-140. DOI: 10.1016/j.carbon.2014.02.048

  • Chia-Ching Wang, Jyun-Yi Wu, Thong L. M. Pham, and Jyh-Chiang Jiang*

Microkinetic Simulation of Ammonia Oxidation on the RuO2(110) Surface

ACS Catal, 2014, 4, 639-648. DOI: 10.1021/cs401070n

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