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2023

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

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

  •  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

  •   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

  •   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

  •   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

  •   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

  •   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

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

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

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

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

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

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

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

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

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