Jaysen Brian Susanto, Iman Santoso, Tzu-Jen Lin*, "Using Trotter-Suzuki and Tight-Binding Time Propagation Method to Calculate Density of States and Optical Conductivity of Non-metal Doped Graphitic Heptazine Carbon Nitride", (submitted)
Wei-Ru Su, Tzu-Jen Lin*, "A Molecular Dynamics Investigation of the Pendant Group Effects on Phosphoric Acid Doping in Polybenzimidazole-Based Proton Exchange Mem-branes", (submitted)
Tzu-Jen Lin*, "Atomic Insights on Hydrogen Plasma Treatment for Sn Surfaces by First-Principles Calculations", 2025, Applied Surface Science, 685, 162040. (Impact Factor: 6.3, Rank 29/179 in Physics, Applied)
Wan-Feng Kao, Tzu-Jui Peng, Chao-Li Lee, Huan-Chia Chang, and Tzu-Jen Lin* "Assessment of the bioactivities of spray-dried pure and Zn-containing bioactive glass by experimental and DFT analysis ", 2025, Ceramics International, 51, 16 , Part B, 22575-22583. (Impact Factor:5.1, Rank 3/31 in Material Science, Ceramics)
Hsing-Ting Liu, Tzu-Jen Lin, Dai-Ling Tsai, Chien-Jung Wu, Jih-Jen Wu*., "5-(Hydroxymethyl)furfural Adsorption Modulating Charge Separation Characteristics of Carbon-Rich Carbon Nitrides for Simultaneous Photocatalytic Hydrogen Evolution and 2,5-Diformylfuran Production", 2024, Materials Today Energy, 101696. (Impact Factor:9.0, Rank 62/439 in Material Science, Multidisciplinary) (Second author: Simulation, Writing, and Discussion)
Chechia Hu*, Lee-Lee Chang, Yu-Hsuan Lin, Tzu-Jen Lin*, Zi-Jun Lin, Ajayan Vinu*, Kuo-Lun Tung, "Fluorine-doped g-C3N5 quantum dots for detection of heavy metal ions", 2024, Surface and Interfaces, 49, 104419. (Impact Factor:6.2, Rank 33/160 in Physics, Applied) (Co-Corresponding author: Simulation, Writing, and Discussion)
Tzu-Jen Lin*, "The Influence of Large Pendent Groups on Chain Anisotropy and Electrical Energy Loss of Polyimides at High Frequency through All-Atomic Molecular Simulation", 2023, ChemPhysChem, e202300479. (Impact Factor:2.9, Rank 12/35 in Physics, Atomic, Molecular, & Chemical)
Li-Che Chueh, Tzu-Jen Lin, and Jih-Jen Wu*., "Defective Potassium Poly(Heptazine Imide) Preventing Spin Delocalization and Hole Transfer Deactivation for Efficient Solar Energy Conversion and Storage", 2023, Small, 2304813. (Impact Factor: 13.3, Rank: 19/161 in Chemistry, Physical) (Second author: Simulation, Writing, and Discussion)
Tao, Fang-Ting; Hu, Chechia*, Lin, Tzu-Jen; Wang, Chun-Chieh; Wu, Jeffrey Chi-Sheng; Tung, Kuo-Lun*. , "Geomimetic, ultrafast, and one-step preparation of an N-doped reduced TiO2 porous layer through an atmospheric plasma spraying approach for photocatalytic tetracycline removal", 2023, ACS Applied Engineering Materials, 1 (6), 1623-1633. (Third author: Simulation, Writing, and Discussion)
Ting-Yu Chen, Tzu-Jen Lin, Balaraman Vedhanarayanan, Hsin-Hui Shen, and Tsung-Wu Li*., "Optimization of acetamide based deep eutectic solvents with dual cations for high performance and low temperature-tolerant aqueous zinc ion batteries via tuning the ratio of co-solvents," 2023, Journal of Colloid and Interface Science, vol. 629, p. 166-178 (Impact Factor: 9.965, Rank: 33/165 in Chemistry, Physical) (Second author: Simulation, Writing, and Discussion)
Pei-Shan Wu, Tzu-Jen Lin, Sheng-Shu Hou, Chih-Chia Chen, Dai-Ling Tsai, Kuan-Hsiang Huang, and Jih-Jen Wu*., "Non-Photochromic Solar Energy Storage in Carbon Nitride Surpassing Blue Radicals for Hydrogen Production", 2022, Journal of Material Chemistry A, vol. 10, p. 7728-7738 (Impact Factor: 14.511, Rank: 18/165 in Chemistry, Physical) (Second author: Simulation, Writing, and Discussion)
Hsiang-Hsi Tsai, Tzu-Jen Lin, Balaraman Vedhanarayanan, Cheng-Che Tsai, Ting-Yu Chen, Xiaobo Ji, and Tsung-Wu Lin*., "A 1.9-V all-organic battery-supercapacitor hybrid device with high rate capability and wide temperature tolerance in a metal-free water-in-salt electrolyte", 2021, Journal of Colloid and Interface Science, vol. 612, p. 76-87 (Impact Factor: 8.128, Rank: 32/162 in Chemistry, Physical) (Second author: Simulation, Writing, and Discussion)
Chechia Hu*; Tzu-Jen Lin*; Ying-Chu Huang*; You-Yu Chen*; Ke-Hsuan Wang*; Kun-Yi Andrew Lin*., "Photoluminescence quenching of thermally treated waste-derived carbon dots for selective metal ion sensing", 2021, Environmental Research, vol. 197, p.111008-111017. (Impact Factor: 5.715, Rank: 31/265 in Environmental Science) (Second and shared corresponding author: Simulation, Writing, and Discussion)
Yi-Ching Chu*; Tzu-Jen Lin*; Yan-Ru Lin*; Ba-Son Nguyen*; Chechia Hu*., "Influence of P, S, O-Doping on g-C3N4 for hydrogel formation and photocatalysis: An experimental and theoretical study", 2020, Carbon, vol. 169, p.338-348. (Impact Factor: 8.821, Rank: 26/158 in Chemistry, Physical ) (Second author: Simulation, Writing, and Discussion)
Tzu-Jen Lin*; Cheng-chau Chiu , "Influence of Nonmetal Dopants on Charge Separation of Graphitic Carbon Nitride by Time-Dependent Density Functional Theory", 2020, Physical Chemistry and Chemical Physics, vol.22 , p.647-657. (Impact Factor:3.430, Rank 8/37 in Physics, Atomic, Molecular, & Chemical)
Tzu-Jen Lin* , “Predicting binding affinities of nitrogen-containing bisphosphonates on hydroxyapatite surface by molecular dynamics", 2019, Chemical Physics Letter, vol.716 , p.83-92. (Impact Factor:2.029, Rank 20/37 in Physics, Atomic, Molecular, & Chemical)
Wei-Song Hung*, Tzu-Jen Lin, Yu-Hsuan Chiao, Arijit Sengupta, Yi-Chen Hsiao, S. Ranil Wickramasinghe, Chien-Chieh Hu, Kueir-Rarn Lee, and Juin-Yih Lai., "Graphene-induced Tuning of the d-Spacing of Graphene Oxide Composite Nanofiltration Membranes for Frictionless Capillary Action-induced Enhancement of Water Permeability", 2018, Journal of Material Chemistry A, vol. 6, p. 19445-19455. (Impact Factor:10.733, Rank 14/148 in Chemistry, Physical) (Second author: Simulation, Writing, and Discussion)
Chun-Ting Chen; Tzu-Jen Lin; Maxim S. Molokeev; Wei-Ren Liu*., “Synthesis, luminescent properties and theoretical calculations of novel orange-red-emitting Ca2Y8(SiO4)6O2:Sm3+ phosphors for white light-emitting diodes” , 2018, Dyes and Pigments, vol.150 , p.121-129. (Impact Factor:4.018, Rank 13/71 in Chemistry, Applied) (Second author: Simulation, Writing, and Discussion)
Tzu-Jen Lin*; Cheng-chau Chiu, “Structures and infrared spectra of calcium phosphate clusters by ab initio methods with implicit solvation models” , 2018, Physical Chemistry and Chemical Physics, vol.20 , p.345-356. (Impact Factor:3.567, Rank 9/36 in Physics, Atomic, Molecular, & Chemical)
Chechia Hu*; Tzer-Rurng Su; Tzu-Jen Lin*; Chien-Wei Chang; Kuo-LunTung , “Yellowish and blue luminescent graphene oxide quantum dots prepared via a microwave-assisted hydrothermal route using H2O2 and KMnO4 as oxidizing agents” , 2018, New Journal of Chemistry, vol.42 , p.3999-4007. (Impact Factor:3.069, Rank 66/172 in Chemistry, Multidisciplinary) (Third author: Simulation, Writing, and Discussion)
Chamila C. Dharmawardhana; Krishan Kanhaiya; Tzu-Jen Lin; Amanda Garley; Marc R. Knecht; Jihan Zhou; Jianwei Miao; Hendrik Heinz , “Reliable computational design of biological-inorganic materials to the large nanometer scale using Interface-FF” , 2017, Molecular Simulation, vol.43 , p.1394-1405. (Impact Factor:1.449, Rank 26/37 in Physics, Atomic, Molecular, & Chemical)
Tzu-Jen Lin*, Cheng-Rong Hsing, Ching-Ming Wei and Jer-Lai Kuo , “Structure prediction of the solid forms of methanol: an ab initio random structure searching approach” , 2016, Physical Chemistry Chemical Physics, vol.18 , p.2736-2746. (Impact Factor:4.123, Rank 6/36 in Physics, Atomic, Molecular, & Chemical)
Lin, T.-J, Heinz, H., "Accurate Force Field Parameters and pH Resolved Surface Models for Hydroxyapatite to Understand Structure, Mechanics, Hydration, and Biological Interfaces" , 2016, Journal of Physical Chemistry C, 120, 4975-4992. (Impact Factor:4.536, Rank 31/146 in Chemistry, Physical)
Lin, T.-J.; Lin, S.-T., "Theoretical study on the torsional potential of alkyl, donor, and acceptor substituted bithiophene: the hidden role of noncovalent interaction and backbone conjugation" , 2015, Physical Chemistry Chemical Physics, 17, 4127 – 4136. (Impact Factor:4.449, Rank 5/36 in Physics, Atomic, Molecular, & Chemical)
Heinz, H.; Lin, T.-J.; Kishore Mishra, R.; Emami, F. S., "Thermodynamically Consistent Force Fields for the Assembly of Inorganic, Organic, and Biological Nanostructures: The INTERFACE Force Field" , 2014, Langmuir, 29 (6), 1754-1765. (Impact Factor:4.457, Rank 33/139 in Chemistry, Physical) (Second author: Simulation, Writing, and Discussion)
Martin, E.; Baldansuren, A.; Lin, T.-J.; Samoilova, R. I.; Wraight, C. A.; Dikanov, S. A.; O’Malley, P. J., "Hydrogen Bonding between the QB Site Ubisemiquinone and Ser-L223 in the Bacterial Reaction Center: A Combined Spectroscopic and Computational Perspective", 2012, Biochemistry, 51 (45), 9086-9093. (Impact Factor:3.377, Rank 102/290 in Biochemistry and Molecular Biology)
Martin, E.; Samoilova, R. I.; Narasimhulu, K. V.; Lin, T.-J.; O’Malley, P. J.; Wraight, C. A.; Dikanov, S. A., "Hydrogen Bonding and Spin Density Distribution in the QB Semiquinone of Bacterial Reaction Centers and Comparison with the QA Site", 2011, Journal of the American Chemical Society, 133 (14), 5525-5537. (Impact Factor:9.907, Rank 11/154 in Chemistry, Multidisciplinary)
Lin, T.-J.; O’Malley, P. J., "An ONIOM Study of the Spin Density Distribution of the QA Site Plastosemiquinone in the Photosystem II Reaction Center", 2011, The Journal of Physical Chemistry B, 115 (14), 4227-4233. (Impact Factor:3.696, Rank 32/134 in Chemistry, Physical)
Lin, T.-J.; O’Malley, P. J., "Binding Site Influence on the Electronic Structure and Electron Paramagnetic Resonance Properties of the Phyllosemiquinone Free Radical of Photosystem I", 2011, The Journal of Physical Chemistry B, 115 (29), 9311-9319. (Impact Factor:3.696, Rank 32/134 in Chemistry, Physical)
Lin, T.-J.; O’Malley, P. J., "An ONIOM study of the QA site semiquinone in the Rhodobacter sphaeroides photosynthetic reaction centre", 2008, Journal of Molecular Structure: THEOCHEM, 870 (1–3), 31-35. (Impact Factor:1.167, Rank 83/113 in Chemistry, Physical)
Invited speaker at the 72nd TwIChE Annual Meeting, NCKU Tainan City, Taiwan, Nov. 2025.
Invited speaker at 2025 Symposium on Thermodynamics and Process Systems Engineering, Nantou County, Taiwan "Predictions of the Dielectric Loss of Polyimides at High Frequency: My Experience So Far", May. 2025.
Oral presentation at the Annual Meeting of the Polymer Society 2025, "A Multi-Scale Modeling Approach to Investigate the Coefficient of Thermal Expansion in Modified Polyimide," Presenter: Yang Yi Zheng, NCUT, Taichung City, Taiwan, Jan. 2025
Session Chair in the A8 section, AI, Multiscale Modeling, and Process Systems at the 71st TwIChE Annual Meeting, CYCU, Taoyuan City, Taiwan, Nov. 2024.
Poster presentation at the 71st TwIChE Annual Meeting, "A Combined Molecular Dynamics Simulation and Quantum Chemical Approach to investigate the Coefficient of Thermal Expansion in Polyimides with Bulky Pendant Groups and Alicyclic Structures," Presenter: Yang Yi Zheng, CYCU, Taoyuan City, Taiwan, Nov. 2024
Oral presentation at The General Meeting of Taiwan Theoretical and Computational Molecular Sciences Association(T2CoMSA) and 2024 Student Conference "First principle calculation of electronic properties from graphitic heptazine carbon nitride based structures using Trotter-Suzuki tight-binding time propagation method," Presenter: Jaysen Brian Susanto, FCU, Taichung City, Aug 2024.
Poster presentation at The General Meeting of Taiwan Theoretical and Computational Molecular Sciences Association(T2CoMSA) and 2024 Student Conference "Advanced polymer design: Integrating multi-scale computation to explore strategies for reducing dielectric loss at high frequency in polyimides," Presenter: Wei-Ru Su, , FCU, Taichung City, Aug 2024.
Invited speaker at 2024 Symposium on Thermodynamics and Process Systems Engineering, Nantou County, Taiwan "Challenges in the Regression Analysis of Molecular Structure and Dielectric Loss of Polyimides at High Frequency", May. 2024.
Poster presentation at 8th International Symposium on Advanced Ceramics and Technology for Sustainable Engineering Applications, NTUT, Taipei City, Taiwan, "Bioactivity of Zinc-Doped and Yttrium-Doped Bioactive Glasses: A Comparative Study Using Density Functional Theory (DFT) Simulations," Presenter: Wan-Feng Kao, May. 2024.
Poster presentation at 2024 Chemistry National Meeting, TKU,New Taipei City, Taiwan, "DFT calculations on the Electron Transfer Properties of Naphthalene Diimides Based Acceptors," Presenter: Jun-Hao Chang, Mar. 2024.
Oral presentation at 70th TwIChE Annual Meeting, NYU, Taipei City, Taiwan, "Structure-Property Relationships on the Electrical Energy Loss of Polyimides through Molecular Simulation," Dec. 2023.
Oral presentation and session chair at The 4th International Conference on Nanomaterials and Advanced Composites, Busan, South Korea, "Molecular Simulation on the Influence of Pendant Groups on Electrical Energy Loss of Polyimides," Nov. 2023 .
Invited speaker at The 6th International Conference on Molecular Simulation, NTU, Taipei City, Taiwan, "Structure-Property Relationships on the Electrical Energy Loss of Polyimides through Molecular Simulation", Oct. 2023.
Oral presentation at 2023 Symposium on Thermodynamics and Process Systems Engineering, Nantou County, Taiwan, "Molecular Simulation on the Influence of Pendant Groups to Electric Properties of Polyimides," May. 2023.
Oral presentation at Annual Meeting of The Polymer Society Taipei 2022, NCUT, Taichung City, Taiwan “Molecular Simulation on the Influence of Pendant Groups to Dielectric Constants of Polyimides: Using TmBPHF and TpBPHF as examples,” Jan. 2022.
Poster presentation at 68th TwIChE Annual Meeting, NKUST, Kaohsiung City, Taiwan, "Investigations of the hydrogen bonding strength of water cluster near the antifouling zwitterion functional group by density functional theory and random structure searching," Presenter, Min-Hsuan Chang, Jan. 2022 .
Oral presentation at Polymer Engineering & Science International 2021, Kenting, Taiwan, “What can we learn from DFT and molecular dynamics simulation for designing low Dk/Df polymeric materials,” May. 2021.
Invited speaker at Chemical and Material Simulations on Industrial Applications, National Cheng Kung University, Tainan City, Taiwan, “What can we learn from DFT and molecular dynamics simulation for designing low Dk/Df polymeric materials,” Apr. 2021.
Poster presentation at 66th TwIChE Annual Meeting, THU, Taichung City, Taiwan, "Effect of Carbon Spacer Length to Water Affinity and pKa on Zwitterioninc Pyridiniocarboxylate," Presenter: Yu-Jung Liang, Nov. 2019.
Awarded Poster presentation at 66th TwIChE Annual Meeting, THU, Taichung City, Taiwan, "A Density Functional Theory Study of Optical Properties of Graphene Oxide Quantum Dots," Presenter: Yu-Jou Lee, Nov. 2019.
Oral presentation at 65th TwIChE Annual Meeting, NYUST, Yunlin County, Taiwan, "Predicting Binding Affinity of Bisphosphonate on Hydroxyapatite Surface," Nov. 2018.
Oral presentation at 3rd Global Conference on Biomedical Engineering, CYCY, Taoyuan City, Taiwan, "Predicting Binding Affinity of Bisphosphonate on Hydroxyapatite Surface," Nov. 2018.
Oral presentation at China Nano 2017, Beijing, China, "Water diffusion in mixed graphene and graphene oxide layers: A molecular dynamics study," Aug. 2017.
Oral presentation at The Asian Conference on Ole Science 2017 & The 56th Annual Meeting of the Japan Oil Chemists' Society, Tokyo, Japan, "Water diffusion in mixed graphene and graphene oxide layers: A molecular dynamics study," Sep. 2017.
Oral presentation at The 7th Asia-Pacific Conference of Theoretical and Computational Chemistry, Kaohsiung, Taiwan, "The reactivity of hydroxyapatite surface in Aqueous environment through first principle study," Jan. 2016.
Oral presentation at The 8th Asian Consortium on Computational Materials Science, National Taiwan University of Science and Technology, Taiwan, "Predicting New Phases of Solid Methanol", June. 2015.
Poster presentation at The 9th General Meeting of Asian Consortium on Computational Material Science - Virtual Organization, OIST, Okinawa, Japan, "Force Field Parameters and Atomic Surface Models for Hydroxyapatite at aqueous interfaces," Dec. 2014.
Journal of Polymer Research
Journal of Taiwan Institute of Chemical Engineers