|
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 |
|
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 |
|
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 |
|
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 |
|
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 |
|
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 |
|
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 |
|
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 |
|
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 |
|
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 |
|
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 |
|
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 |
|
2018 Journal Article Detecting the undetectable: the role of trace surfactant in the Jones-Ray effectDuignan, Timothy T., Peng, Mengsu, Nguyen, Anh V., Zhao, X. S., Baer, Marcel D. and Mundy, Christopher J. (2018). Detecting the undetectable: the role of trace surfactant in the Jones-Ray effect. The Journal of Chemical Physics, 149 (19) 194702, 194702. doi: 10.1063/1.5050421 |
|
2018 Journal Article Cavitation energies can outperform dispersion interactionsHe, Suhang, Biedermann, Frank, Vankova, Nina, Zhechkov, Lyuben, Heine, Thomas, Hoffman, Roy E., De Simone, Alfonso, Duignan, Timothy T. and Nau, Werner M. (2018). Cavitation energies can outperform dispersion interactions. Nature Chemistry, 10 (12), 1252-1257. doi: 10.1038/s41557-018-0146-0 |
|
2018 Journal Article Understanding the scale of the single ion free energy: a critical test of the tetra-phenyl arsonium and tetra-phenyl borate assumptionDuignan, Timothy T., Baer, Marcel D. and Mundy, Christopher J. (2018). Understanding the scale of the single ion free energy: a critical test of the tetra-phenyl arsonium and tetra-phenyl borate assumption. Journal of Chemical Physics, 148 (22) 222819, 1-7. doi: 10.1063/1.5020171 |
|
2018 Journal Article Water lone pair delocalization in classical and quantum descriptions of the hydration of model ionsRemsing, Richard C., Duignan, Timothy T., Baer, Marcel D., Schenter, Gregory K., Mundy, Christopher J. and Weeks, John D. (2018). Water lone pair delocalization in classical and quantum descriptions of the hydration of model ions. The Journal of Physical Chemistry B, 122 (13), 3519-3527. doi: 10.1021/acs.jpcb.7b10722 |
|
2017 Journal Article Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactionsDuignan, Timothy T., Baer, Marcel D., Schenter, Gregory K. and Mundy, Chistopher J. (2017). Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions. The Journal of Chemical Physics, 147 (16) 161716, 161716. doi: 10.1063/1.4994912 |
|
2017 Journal Article Real single ion solvation free energies with quantum mechanical simulationDuignan, Timothy T., Baer, Marcel D., Schenter, Gregory K. and Mundy, Christopher J. (2017). Real single ion solvation free energies with quantum mechanical simulation. Chemical Science, 8 (9), 6131-6140. doi: 10.1039/c7sc02138k |
|
2017 Journal Article Cation effects on haemoglobin aggregation: balance of chemisorption against physisorption of ionsParsons, Drew F., Duignan, Timothy T. and Salis, Andrea (2017). Cation effects on haemoglobin aggregation: balance of chemisorption against physisorption of ions. Interface Focus, 7 (4), 20160137. doi: 10.1098/rsfs.2016.0137 |
|
2017 Journal Article Mass density fluctuations in quantum and classical descriptions of liquid waterGalib, Mirza, Duignan, Timothy T., Misteli, Yannick, Baer, Marcel D., Schenter, Gregory K., Hutter, Jürg and Mundy, Christopher J. (2017). Mass density fluctuations in quantum and classical descriptions of liquid water. The Journal of Chemical Physics, 146 (24) 244501, 244501. doi: 10.1063/1.4986284 |
