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Molecular Simulation Volume 47, 2021 - Issue 1
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Understanding the influence of single metal (Li, Mg, Al, Fe, Ag) doping on the electronic and optical properties of g-C3N4: a theoretical study

Thi Thu Ha NguyenFaculty of Chemistry, Department of physical and theoretical chemistry, Hanoi National University of Education, Hanoi, VietnamORCID Iconhttps://orcid.org/0000-0002-9979-2399View further author information
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Minh Cam LeFaculty of Chemistry, Department of physical and theoretical chemistry, Hanoi National University of Education, Hanoi, VietnamView further author information
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Nguyen Ngoc HaFaculty of Chemistry, Department of physical and theoretical chemistry, Hanoi National University of Education, Hanoi, VietnamCorrespondence[email protected]
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Pages 10-17 | Received 30 Aug 2020, Accepted 22 Nov 2020, Published online: 16 Dec 2020

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Nguyen Thi Thu Ha, Nguyen Thi Kim Giang, Nguyen Ngoc Ha & Phung Thi Lan. (2023) Understanding the interaction in cellulose–chitosan composite and its adsorption ability for Nickel (II): a theoretical investigation. Molecular Simulation 49:13-14, pages 1303-1310.
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Kai Huang, Yu Liu & Honglai Liu. (2023) First-principles study of the adsorption and diffusion mechanisms of lithium dendrite growth. Molecular Simulation 49:3, pages 284-291.
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Articles from other publishers (10)

Wei Dong, Xuanyi Zhu, Ding Shen, Mingyuan Zhao, Hao Gu, Fang Yang, Qiming Chang, Shuwei Tang, Xiaodong Hong & Shaobin Yang. (2023) Uncovering the lithium-embedded behavior and catalytic mechanism of g-C3N4 as a sulfur host of lithium‑sulfur batteries in the initial discharge reaction. Diamond and Related Materials 140, pages 110534.
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Susmi Anna Thomas, Mohan Reddy Pallavolu, Mohammad Ehtisham Khan & Jayesh Cherusseri. (2023) Graphitic carbon nitride (g-C3N4): Futuristic material for rechargeable batteries. Journal of Energy Storage 68, pages 107673.
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Brajesh Rajesh Bhagat & Alpa Dashora. (2023) Role of interlayer and interfacial electric field generated during simultaneous HER and OER over Li intercalated for efficient photocatalytic activity . Surfaces and Interfaces 40, pages 103124.
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Hanieh Moradi, Hossein Farrokhpour, Sayyed Mahdi Hosseini & Mehran Ghiaci. (2023) Theoretical study of the electronic structure of the complexes of gold, silver, and copper mono- and bimetallic nanoclusters decorated on graphitic carbon nitride (g-C 3 N 4 ): DFT and TD-DFT studies of photocatalytic activity . New Journal of Chemistry.
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Jing Luo, Yanxiu Liu, Jinqi Li & Hua Song. (2023) Surface double modification and photocatalytic performance of graphite carbon nitride. New Journal of Chemistry 47:1, pages 333-341.
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Yongzheng Duan, Jing Li, Dongmei Jia, Haibo Yao, Xili Shang & Changhai Li. (2022) One-step synthesis of Mg-doped g-C3N4 nanosheets for efficient photo-Fenton-like catalysis. Diamond and Related Materials 129, pages 109313.
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Yang Huang, Xi Luo, Yini Du, Yu Fu, Xujing Guo, Changwu Zou & Yue Wu. (2022) The role of iron-doped g-C3N4 heterogeneous catalysts in Fenton-like process investigated by experiment and theoretical simulation. Chemical Engineering Journal 446, pages 137252.
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Liliana Llatance-Guevara, Nelly Esther Flores, Germán Omar Barrionuevo & José Luis Mullo Casillas. (2022) Waste Biomass Selective and Sustainable Photooxidation to High-Added-Value Products: A Review. Catalysts 12:10, pages 1091.
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Suma Das & Avijit Chowdhury. (2021) Recent advancements of g-C 3 N 4 -based magnetic photocatalysts towards the degradation of organic pollutants: a review . Nanotechnology 33:7, pages 072004.
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Nguyen Thi Thu Ha, Pham Thi Be & Nguyen Ngoc Ha. (2021) Adsorption of lindane (γ-hexachlorocyclohexane) on nickel modified graphitic carbon nitride: a theoretical study. RSC Advances 11:34, pages 21048-21056.
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