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2024 Journal Article A Method for Efficiently Predicting the Radial Distribution Function and Osmotic Coefficients of Aqueous Electrolyte SolutionsZhang, Junji, Searles, Debra J. and Duignan, Timothy (2024). A Method for Efficiently Predicting the Radial Distribution Function and Osmotic Coefficients of Aqueous Electrolyte Solutions. Journal of Chemical Theory and Computation, 20 (15), 6957-6970. doi: 10.1021/acs.jctc.4c00363 |
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2024 Journal Article The potential of neural network potentialsDuignan, Timothy T. (2024). The potential of neural network potentials. ACS Physical Chemistry Au, 4 (3), 232-241. doi: 10.1021/acsphyschemau.4c00004 |
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2024 Journal Article Understanding the electrochemical extraction of lithium from ultradilute solutionsSun, Kaige, Tebyetekerwa, Mike, Zeng, Xiangkang, Wang, Zhuyuan, Duignan, Timothy T. and Zhang, Xiwang (2024). Understanding the electrochemical extraction of lithium from ultradilute solutions. Environmental Science & Technology, 58 (8), 3997-4007. doi: 10.1021/acs.est.3c09111 |
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2023 Journal Article Effect of dispersing solvents for an ionomer on the performance of copper catalyst layers for CO2 electrolysis to multicarbon productsIdros, Mohamed Nazmi, Wu, Yuming, Duignan, Timothy, Li, Mengran, Cartmill, Hayden, Maglaya, Irving, Burdyny, Thomas, Wang, Geoff and Rufford, Thomas E. (2023). Effect of dispersing solvents for an ionomer on the performance of copper catalyst layers for CO2 electrolysis to multicarbon products. ACS Applied Materials and Interfaces, 15 (45), 52461-52472. doi: 10.1021/acsami.3c11096 |
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2023 Journal Article High-throughput aqueous electrolyte structure prediction using IonSolvR and equivariant graph neural network potentialsBaker, Sophie, Pagotto, Joshua, Duignan, Timothy T. and Page, Alister J. (2023). High-throughput aqueous electrolyte structure prediction using IonSolvR and equivariant graph neural network potentials. The Journal of Physical Chemistry Letters, 14 (42), 9508-9515. doi: 10.1021/acs.jpclett.3c01783 |
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2023 Journal Article Effect of fluoro and hydroxy analogies of diglyme on sodium-ion storage in graphite: a computational studyRathnayake, R. M. N. M., Searles, Debra J., Duignan, Timothy T. and Zhao, X. S. (2023). Effect of fluoro and hydroxy analogies of diglyme on sodium-ion storage in graphite: a computational study. Physical Chemistry Chemical Physics, 25 (28), 19106-19115. doi: 10.1039/d3cp00903c |
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2023 Journal Article Improving the electrochemical performance of α-MoO3 electrode using aluminium trifluoromethanesulfonate water-in-salt electrolyteElkholy, Ayman E., Duignan, Timothy T., Knibbe, Ruth and Song Zhao, Xiu (2023). Improving the electrochemical performance of α-MoO3 electrode using aluminium trifluoromethanesulfonate water-in-salt electrolyte. Journal of Energy Chemistry, 78, 123-134. doi: 10.1016/j.jechem.2022.11.015 |
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2023 Journal Article Elucidating the effects of solvent-ionomer interactions on copper catalyst layers for CO2 electrolysis to multicarbon productsIdros, Mohamed Nazmi, Wu, Yuming, Duignan, Timothy T., Li, Mengran, Cartmill, Hayden, Maglaya, Irving, Burdyny, Thomas, Wang, Geoff GX and Rufford, Thomas E. (2023). Elucidating the effects of solvent-ionomer interactions on copper catalyst layers for CO2 electrolysis to multicarbon products. |
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2022 Journal Article Electrosynthesis of polypyrrole-reinforced helical α-MoO3 microribbons for high-energy aqueous Al3+-ion pseudocapacitorsElkholy, Ayman E., Duignan, Timothy T., Knibbe, Ruth and Zhao, Xiu Song (2022). Electrosynthesis of polypyrrole-reinforced helical α-MoO3 microribbons for high-energy aqueous Al3+-ion pseudocapacitors. Electrochimica Acta, 429 141050, 1-12. doi: 10.1016/j.electacta.2022.141050 |
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2022 Journal Article Rechargeable dual‐carbon batteries: a sustainable battery technologyTebyetekerwa, Mike, Duignan, Timothy T., Xu, Zhen and Zhao, Xiu Song (2022). Rechargeable dual‐carbon batteries: a sustainable battery technology. Advanced Energy Materials, 12 (44) 2202450, 1-34. doi: 10.1002/aenm.202202450 |
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2022 Journal Article Charge storage behaviour of α‐MoO3 in aqueous electrolytes – effect of charge density of electrolyte cationsElkholy, Ayman E., Duignan, Timothy T., Hussain, Tanveer, Knibbe, Ruth and Zhao, Xiu Song (2022). Charge storage behaviour of α‐MoO3 in aqueous electrolytes – effect of charge density of electrolyte cations. ChemElectroChem, 9 (3) e202101449. doi: 10.1002/celc.202101449 |
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2022 Journal Article Salting-up of surfactants at the surface of saline water as detected by tensiometry and SFG and supported by molecular dynamics simulationNguyen, Cuong V., Peng, Mengsu, Duignan, Timothy T. and Nguyen, Anh V. (2022). Salting-up of surfactants at the surface of saline water as detected by tensiometry and SFG and supported by molecular dynamics simulation. The Journal of Physical Chemistry B, 126 (5) acs.jpcb.1c08114, 1063-1075. doi: 10.1021/acs.jpcb.1c08114 |
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2022 Journal Article Towards predictive design of electrolyte solutions by accelerating ab initio simulation with neural networksZhang, Junji, Pagotto, Joshua and Duignan, Timothy T. (2022). Towards predictive design of electrolyte solutions by accelerating ab initio simulation with neural networks. Journal of Materials Chemistry A, 10 (37), 19560-19571. doi: 10.1039/d2ta02610d |
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2021 Journal Article Charge storage behavior of carbon nanoparticles toward alkali metal ions at fast-charging ratesRangom, Yverick, Gaddam, Rohit R., Duignan, Timothy T., Wu, Yilan, Hu, Zhe and Zhao, Xiu Song (2021). Charge storage behavior of carbon nanoparticles toward alkali metal ions at fast-charging rates. ACS Applied Energy Materials, 4 (11) acsaem.1c02863, 13272-13278. doi: 10.1021/acsaem.1c02863 |
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2021 Journal Article The surface potential explains ion specific bubble coalescence inhibitionDuignan, Timothy T. (2021). The surface potential explains ion specific bubble coalescence inhibition. Journal of Colloid and Interface Science, 600, 338-343. doi: 10.1016/j.jcis.2021.04.144 |
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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 |
