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2021 Other Outputs Liquid water simulation using hydrogen bond corrected SCAN and neural network potentials.Duignan, Timothy (2021). Liquid water simulation using hydrogen bond corrected SCAN and neural network potentials.. doi: 10.26434/chemrxiv-2021-7jxpq |
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2021 Journal Article Prediction of the osmotic/activity coefficients of alkali hydroxide electrolytesDuignan, Timothy T. and Zhao, X. S. (2021). Prediction of the osmotic/activity coefficients of alkali hydroxide electrolytes. Industrial and Engineering Chemistry Research, 60 (41), 14948-14954. doi: 10.1021/acs.iecr.1c02950 |
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2021 Journal Article Lithium-ion transport behavior in thin-film graphite electrodes with SEI layers formed at different current densitiesRangom, Yverick, Duignan, Timothy T. and Zhao, X. S. (2021). Lithium-ion transport behavior in thin-film graphite electrodes with SEI layers formed at different current densities. ACS Applied Materials and Interfaces, 13 (36) acsami.1c09559, 42662-42669. doi: 10.1021/acsami.1c09559 |
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2021 Journal Article Toward a first-principles framework for predicting collective properties of electrolytesDuignan, Timothy T., Kathmann, Shawn M., Schenter, Gregory K. and Mundy, Christopher J. (2021). Toward a first-principles framework for predicting collective properties of electrolytes. Accounts of Chemical Research, 54 (13) acs.accounts.1c00107, 2833-2843. doi: 10.1021/acs.accounts.1c00107 |
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2021 Journal Article Stable α-MoO3 electrode with a widened electrochemical potential window for aqueous electrochemical capacitorsElkholy, Ayman E., Duignan, Timothy T., Sun, Xiaoming and Zhao, Xiu Song (2021). Stable α-MoO3 electrode with a widened electrochemical potential window for aqueous electrochemical capacitors. ACS Applied Energy Materials, 4 (4) acsaem.0c02990, 3210-3220. doi: 10.1021/acsaem.0c02990 |
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2021 Journal Article From surface tension to molecular distribution: modeling surfactant adsorption at the air–water interfacePeng, Mengsu, Duignan, Timothy T., Nguyen, Cuong V. and Nguyen, Anh V. (2021). From surface tension to molecular distribution: modeling surfactant adsorption at the air–water interface. Langmuir, 37 (7) acs.langmuir.0c03162, 2237-2255. doi: 10.1021/acs.langmuir.0c03162 |
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2021 Journal Article Exploring the effect of interlayer distance of expanded graphite for sodium ion storage using first principles calculationsRathnayake, R. M. N. M., Duignan, Timothy T., Searles, Debra J. and Zhao, X. S. (2021). Exploring the effect of interlayer distance of expanded graphite for sodium ion storage using first principles calculations. Physical Chemistry Chemical Physics, 23 (4), 3063-3070. doi: 10.1039/d0cp06134d |
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2020 Journal Article Quantifying the counterion-specific effect on surfactant adsorption using modeling, simulation, and experimentsPeng, Mengsu, Duignan, Timothy T. and Nguyen, Anh V. (2020). Quantifying the counterion-specific effect on surfactant adsorption using modeling, simulation, and experiments. Langmuir, 36 (43) acs.langmuir.0c02403, 13012-13022. doi: 10.1021/acs.langmuir.0c02403 |
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2020 Other Outputs The Born Model Can Accurately Describe Electrostatic Ion Solvation.Duignan, Timothy and Zhao, Xiu Song (2020). The Born Model Can Accurately Describe Electrostatic Ion Solvation.. doi: 10.26434/chemrxiv.12645596.v1 |
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2020 Journal Article Method for accurately predicting solvation structureDuignan, Timothy T., Mundy, Christopher J., Schenter, Gregory K. and Zhao, X. S. (2020). Method for accurately predicting solvation structure. Journal of Chemical Theory and Computation, 16 (8), 5401-5409. doi: 10.1021/acs.jctc.0c00300 |
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2020 Journal Article Significant effect of surfactant adsorption layer thickness in equilibrium foam filmsPeng, Mengsu, Duignan, Timothy T. and Nguyen, Anh V. (2020). Significant effect of surfactant adsorption layer thickness in equilibrium foam films. The Journal of Physical Chemistry B, 124 (25) acs.jpcb.0c02883, 5301-5310. doi: 10.1021/acs.jpcb.0c02883 |
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2020 Journal Article Surface potential explained: a surfactant adsorption model incorporating realistic layer thicknessPeng, Mengsu, Duignan, Timothy T., Zhao, Xiu Song and Nguyen, Anh V. (2020). Surface potential explained: a surfactant adsorption model incorporating realistic layer thickness. The Journal of Physical Chemistry B, 124 (15) acs.jpcb.0c00278, 3195-3205. doi: 10.1021/acs.jpcb.0c00278 |
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2020 Journal Article Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's LadderDuignan, Timothy T., Schenter, Gregory K., Fulton, John L., Huthwelker, Thomas, Balasubramanian, Mahalingam, Galib, Mirza, Baer, Marcel D., Wilhelm, Jan, Hutter, Jürg, Del Ben, Mauro, Zhao, X. S. and Mundy, Christopher J. (2020). Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder. Physical Chemistry Chemical Physics, 22 (19), 10641-10652. doi: 10.1039/c9cp06161d |
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2020 Journal Article The Born model can accurately describe electrostatic ion solvationDuignan, Timothy T. and Zhao, X. S. (2020). The Born model can accurately describe electrostatic ion solvation. Physical Chemistry Chemical Physics, 22 (43), 25126-25135. doi: 10.1039/d0cp04148c |
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2019 Journal Article Microcrystalline cellulose-derived porous carbons with defective sites for electrochemical applicationsLu, Hao, Zhuang, Linzhou, Gaddam, Rohit Ranganathan, Sun, Xiaoming, Xiao, Changlong, Duignan, Timothy, Zhu, Zhonghua and Zhao, X. S. (2019). Microcrystalline cellulose-derived porous carbons with defective sites for electrochemical applications. Journal of Materials Chemistry A, 7 (39), 22579-22587. doi: 10.1039/c9ta05891e |
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2019 Journal Article Improvement of hard carbon electrode performance by manipulating SEI formation at high charging ratesRangom, Yverick, Gaddam, Rohit R., Duignan, Timothy T. and Zhao, X. S. (2019). Improvement of hard carbon electrode performance by manipulating SEI formation at high charging rates. ACS Applied Materials and Interfaces, 11 (38) acsami.9b07449, 34796-34804. doi: 10.1021/acsami.9b07449 |
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2019 Conference Publication Impurities limit the capacitance of carbon-based supercapacitorsDuignan, Timothy and Zhao, X. S. (2019). Impurities limit the capacitance of carbon-based supercapacitors. ACS Fall National Meeting and Exposition, San Diego, CA, United States, 25-29 August 2019. Washington, DC, United States: American Chemical Society . |
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2019 Conference Publication Using quantum simulation of ion hydration to predict electrolyte solution propertiesDuignan, Timothy, Baer, Marcel, Mundy, Christopher, Schenter, Gregory and Zhao, X. S. (2019). Using quantum simulation of ion hydration to predict electrolyte solution properties. Fall National Meeting and Exposition of the American-Chemical-Society (ACS), San Diego, CA, United States, 25-29 August 2019. Washington, DC, United States: American Chemical Society. |
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2019 Journal Article A flexible graphene–carbon fiber composite electrode with high surface area-normalized capacitanceSun, Xiaoming, Lu, Hao, Rufford, Thomas E., Gaddam, Rohit Ranganathan, Duignan, Timothy T., Fan, Xin and Zhao, X. S. (2019). A flexible graphene–carbon fiber composite electrode with high surface area-normalized capacitance. Sustainable Energy & Fuels, 3 (7), 1827-1832. doi: 10.1039/c9se00099b |
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2019 Journal Article Impurities limit the capacitance of carbon-based supercapacitorsDuignan, Timothy T. and Zhao, Xiu Song (2019). Impurities limit the capacitance of carbon-based supercapacitors. The Journal of Physical Chemistry C, 123 (7), 4085-4093. doi: 10.1021/acs.jpcc.8b12031 |
