
2023
-
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. https://doi.org/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, https://doi.org/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. https://doi.org/10.1016/j.mcat.2023.113012
2022
-
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, https://doi.org/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. https://doi.org/10.1002/jccs.202200442
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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, https://doi.org/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. https://doi.org/10.1016/j.mtchem.2022.101223
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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, https://doi.org/10.1016/j.carbon.2022.09.011
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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, https://doi.org/10.1039/D2RA03585E
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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 Applied Nano Materials 2022 5 (8), 11100-11110, https://doi.org/10.1021/acsanm.2c02279
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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, https://doi.org/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, https://doi.org/10.1016/j.mcat.2022.112402
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Tigist Ayalew Abay, Wondemagegn H. Wanna, Thiyagarajan Natarajan, Yi-Fang Tsai, Damodar Janmanchi, Jyh-ChiangJiang*, 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, https://doi.org/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 & Supercaps 2022, 5, e202200088, 125563, https://doi.org/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. C 2022, 126, 16, 7193–7207, https://doi.org/10.1021/acs.jpcc.1c10627
2021
-
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, https://doi.org/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, https://doi.org/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, https://doi.org/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, https://doi.org/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, https://doi.org/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, https://doi.org/10.1039/D1MA00254F
-
Santhanamoorthi Nachimuthu, Tsung-Ruei Chen, Chen-Hao Yeh, Lu-Sheng Hong, 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, https://doi.org/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 calculationes
Phys. Chem. Chem. Phys. 2021, https://doi.org/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, https://doi.org/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, https://doi.org/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, https://doi.org/10.1016/j.apsusc.2020.148244
2020
-
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, 124, 43, 23523–23531, 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, 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, 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
-
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 Cleaningl theory study
Adv. Mater. Interfaces, 2020, 7, 2000364, https://doi.org/10.1002/admi.202000364
2019
-
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
2018
-
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
2017
-
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
2016
-
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
2015
-
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
2014
-
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