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Journal Abstract Search

156 related items for PubMed ID: 22352952

  • 1. Reactions of singly-reduced ethylene carbonate in lithium battery electrolytes: a molecular dynamics simulation study using the ReaxFF.
    Bedrov D, Smith GD, van Duin AC.
    J Phys Chem A; 2012 Mar 22; 116(11):2978-85. PubMed ID: 22352952
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  • 2. Solvent decompositions and physical properties of decomposition compounds in Li-ion battery electrolytes studied by DFT calculations and molecular dynamics simulations.
    Tasaki K.
    J Phys Chem B; 2005 Feb 24; 109(7):2920-33. PubMed ID: 16851305
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  • 3. Quantum chemistry and molecular dynamics simulation study of dimethyl carbonate: ethylene carbonate electrolytes doped with LiPF6.
    Borodin O, Smith GD.
    J Phys Chem B; 2009 Feb 12; 113(6):1763-76. PubMed ID: 19146427
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  • 4. Reactions in the rechargeable lithium-O2 battery with alkyl carbonate electrolytes.
    Freunberger SA, Chen Y, Peng Z, Griffin JM, Hardwick LJ, Bardé F, Novák P, Bruce PG.
    J Am Chem Soc; 2011 May 25; 133(20):8040-7. PubMed ID: 21524112
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  • 5. Theoretical studies to understand surface chemistry on carbon anodes for lithium-ion batteries: reduction mechanisms of ethylene carbonate.
    Wang Y, Nakamura S, Ue M, Balbuena PB.
    J Am Chem Soc; 2001 Nov 28; 123(47):11708-18. PubMed ID: 11716728
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  • 8. Dimethylselenide as a probe for reactions of halogenated alkoxyl radicals in aqueous solution. Degradation of dichloro- and dibromomethane.
    Makogon O, Flyunt R, Tobien T, Naumov S, Bonifacić M.
    J Phys Chem A; 2008 Jul 03; 112(26):5908-16. PubMed ID: 18540662
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  • 10. Evaluating the Free Energies of Solvation and Electronic Structures of Lithium-Ion Battery Electrolytes.
    Shakourian-Fard M, Kamath G, Sankaranarayanan SK.
    Chemphyschem; 2016 Sep 19; 17(18):2916-30. PubMed ID: 27257715
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  • 14. ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation.
    Chenoweth K, van Duin AC, Goddard WA.
    J Phys Chem A; 2008 Feb 07; 112(5):1040-53. PubMed ID: 18197648
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  • 16. Lithium-electrolyte solvation and reaction in the electrolyte of a lithium ion battery: A ReaxFF reactive force field study.
    Hossain MJ, Pawar G, Liaw B, Gering KL, Dufek EJ, van Duin ACT.
    J Chem Phys; 2020 May 14; 152(18):184301. PubMed ID: 32414258
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  • 17. Lithium ethylene dicarbonate identified as the primary product of chemical and electrochemical reduction of EC in 1.2 M LiPF6/EC:EMC electrolyte.
    Zhuang GV, Xu K, Yang H, Jow TR, Ross PN.
    J Phys Chem B; 2005 Sep 22; 109(37):17567-73. PubMed ID: 16853247
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