•    Santhanamoorthi Nachimuthu, Zih-Jie Tai, Gunther Brunklaus, 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, https://doi.org/10.1021/acs.jpcc.0c07224

  •    Yohannes Mulugeta Hailu, Minh T Nguyen, 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, 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, https://doi.org/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, https://doi.org/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, https://doi.org/10.1016/j.dyepig.2020.108243


  •    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, https://doi.org/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, https://doi.org/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, https://doi.org/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, https://doi.org/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,  https://doi.org/10.1021/acscatal.9b01910

  •    Shi-En Fu, Chen-Hao Yeh, Pin-Jun Lin, Santhanamoorthi Nachimuthu*, 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, https://doi.org/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, https://doi.org/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, https://doi.org/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, https://doi.org/10.1002/jccs.201800443


  •    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. 2018, 473, 59–64, https://doi.org/10.1016/j.apsusc.2018.12.137

  •    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, https://doi.org/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, https://doi.org/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, https://doi.org/10.1039/C8CP03821J

  •    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: Mechanistic Insights

Chemistryselect, 2018, 3, 5113-5122, https://doi.org/10.1002/slct.201800550

  •    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, https://doi.org/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, https://doi.org/10.1039/C7CP07618E

  •    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 2018, 54, 270–276, https://doi.org/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, https://doi.org/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, https://doi.org/10.1039/C7CP05962K

  •    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, 8619–8629, https://doi.org/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, https://doi.org/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, https://doi.org/10.1038/s41598-017-05408-8

  •    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, https://doi.org/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, https://doi.org/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 viaSelective Dispersion in Solution Using Fully Conjugated Polytriarylamines

Macromolecules, 2016, 49, 8520-8529, https://doi.org/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, https://doi.org/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, https://doi.org/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, https://doi.org/10.1016/j.electacta.2016.05.123

  •    Ermias Girma Leggesse, Ting-Yi Wei, Santhanamoorthi Nachimuthu and J. C. Jiang*

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

JCCS, 2016, 63, 480-487, https://doi.org/10.1002/jccs.201600076

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

Lithium diffusion in graphene and graphite: Effect of edge morpology

Carbon, 2016, 103, 209-216, https://doi.org/10.1016/j.carbon.2016.03.016

  •    V.T. Cong, L.K. Huynh, J-C. Jiang, N.T.A. Nhung, P.V. Tat*

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

Comput Theor Chem, 2016, 1081, 62–70, https://doi.org/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, https://doi.org/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, https://doi.org/10.1039/C5CP04877J

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

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

Appl Surf Sci, 2016, 363, 636-643, https://doi.org/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, https://doi.org/10.1038/srep16797

  •    Thong Le Minh Pham, Ermias Girma Leggesse, 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, https://doi.org/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, https://doi.org/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, https://doi.org/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, https://doi.org/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, https://doi.org/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, https://doi.org/10.1016/j.orgel.2014.03.022

  •    Huei-Tang Wang, Fadlilatul Taufany, Santhanamoorthi Nachimuthu*, 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, https://doi.org/10.1007/s10822-014-9742-2

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

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

Carbon, 2014, 73, 132-140, https://doi.org/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, https://doi.org/10.1021/cs401070n