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Molecular Simulation Volume 47, 2021 - Issue 10-11: Recent Developments in Molecular Simulation; Guest Editor: Jerome Delhommelle
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Articles

Lithium and sodium ion binding in nanostructured carbon composites

Dayton G. Kizzirea Materials Science & Engineering Department, University of Tennessee, Knoxville, TN, USAORCID Iconhttps://orcid.org/0000-0002-6298-0089View further author information
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Alexander M. Richtera Materials Science & Engineering Department, University of Tennessee, Knoxville, TN, USAORCID Iconhttps://orcid.org/0000-0003-1253-1071View further author information
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David P. Harperb Center for Renewable Carbon, University of Tennessee Institute of Agriculture, Knoxville, TN, USAORCID Iconhttps://orcid.org/0000-0003-2783-5406View further author information
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David J. Keffera Materials Science & Engineering Department, University of Tennessee, Knoxville, TN, USACorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-6246-0286View further author information
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Pages 878-887 | Received 29 Feb 2020, Accepted 13 Jul 2020, Published online: 11 Aug 2020

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C. O. Edet, P. O. Amadi, E. B. Ettah, Norshamsuri Ali, Muhammad Asjad & A. N. Ikot. (2022) The magnetocaloric effect, thermo-magnetic and transport properties of LiH diatomic molecule. Molecular Physics 120:10.
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Dmitry Olegovich Bokov, Abduladheem Turki Jalil, Forat H. Alsultany, Mustafa Z. Mahmoud, Wanich Suksatan, Supat Chupradit, Maytham T. Qasim & Parvaneh Delir Kheirollahi Nezhad. (2022) Ir-decorated gallium nitride nanotubes as a chemical sensor for recognition of mesalamine drug: a DFT study. Molecular Simulation 48:5, pages 438-447.
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Articles from other publishers (6)

Jiaqi Li, Chen Peng, Jingkun Wang, Jie Li & Hongliang Zhang. (2022) Towards an atomistic understanding of hard carbon electrode materials and sodium behaviors. Diamond and Related Materials 129, pages 109355.
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Jiaqi Li, Tianshuang Li, Chen Peng, Jie Li & Hongliang Zhang. (2022) Molecular Structure Evaluation and Image-Guided Atomistic Representation of Hard Carbon Electrodes. Journal of The Electrochemical Society 169:7, pages 070517.
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T. Wesley Surta, Edward Koh, Zhifei Li, Dylan B. Fast, Xiulei Ji, P. Alex Greaney & Michelle R. Dolgos. (2022) Combining Experimental and Theoretical Techniques to Gain an Atomic Level Understanding of the Defect Binding Mechanism in Hard Carbon Anodes for Sodium Ion Batteries. Advanced Energy Materials 12:25, pages 2200647.
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Jiaqi Li, Chen Peng, Jie Li, Jingkun Wang & Hongliang Zhang. (2022) Insight into Sodium Storage Behaviors in Hard Carbon by ReaxFF Molecular Dynamics Simulation. Energy & Fuels 36:11, pages 5937-5952.
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Dayton G. Kizzire, Valerie García‐Negrón, David P. Harper & David J. Keffer. (2022) Local Structure Analysis and Modelling of Lignin‐Based Carbon Composites through the Hierarchical Decomposition of the Radial Distribution Function. ChemistryOpen 11:2.
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Dayton G. Kizzire, Alexander M. Richter, David P. Harper & David J. Keffer. (2021) Lithium and Sodium Ion Binding Mechanisms and Diffusion Rates in Lignin-Based Hard Carbon Models. ACS Omega 6:30, pages 19883-19892.
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