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2020 Journal Article Accurate prediction of binding energies for two-dimensional catalytic materials using machine learningMelisande Fischer, Julia, Hunter, Michelle, Hankel, Marlies, Searles, Debra J., Parker, Amanda J. and Barnard, Amanda S. (2020). Accurate prediction of binding energies for two-dimensional catalytic materials using machine learning. ChemCatChem, 12 (20), 5109-5120. doi: 10.1002/cctc.202000536 |
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2020 Journal Article Structural electrolytes based on epoxy resins and ionic liquids: a molecular-level investigationDemir, Baris, Chan, Kit-ying and Searles, Debra J. (2020). Structural electrolytes based on epoxy resins and ionic liquids: a molecular-level investigation. Macromolecules, 53 (18) acs.macromol.0c00824, 7635-7649. doi: 10.1021/acs.macromol.0c00824 |
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2020 Journal Article Potassium‐ion storage in cellulose derived hard carbon: the role of functional groupsNanjundan, Ashok Kumar, Gaddam, Rohit Ranganathan, Niaei, Amir H. Farokh, Annamalai, Pratheep K., Dubal, Deepak P., Martin, Darren James, Yamauchi, Yusuke, Searles, Debra J. and Zhao, Xiu Song (2020). Potassium‐ion storage in cellulose derived hard carbon: the role of functional groups. Batteries and Supercaps, 3 (9) batt.202000116, 953-960. doi: 10.1002/batt.202000116 |
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2020 Journal Article Design of two-dimensional carbon-nitride structures by tuning the nitrogen concentrationBu, Saiyu, Yao, Nan, Hunter, Michelle A., Searles, Debra J. and Yuan, Qinghong (2020). Design of two-dimensional carbon-nitride structures by tuning the nitrogen concentration. npj Computational Materials, 6 (1) 128. doi: 10.1038/s41524-020-00393-5 |
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2020 Journal Article Cover Feature: Potassium‐ion storage in cellulose‐derived hard carbon: the role of functional groupsNanjundan, Ashok Kumar, Gaddam, Rohit Ranganathan, Farokh Niaei, Amir H., Annamalai, Pratheep K., Dubal, Deepak P., Martin, Darren James, Yamauchi, Yusuke, Searles, Debra J. and Zhao, Xiu Song (2020). Cover Feature: Potassium‐ion storage in cellulose‐derived hard carbon: the role of functional groups. Batteries and Supercaps, 3 (9) batt.202000183, 791-791. doi: 10.1002/batt.202000183 |
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2020 Journal Article New epoxy thermosets derived from a bisimidazolium ionic liquid monomer: an experimental and modeling investigationRadchenko, Alexei V., Chabane, Houssém, Demir, Baris, Searles, Debra J., Duchet-Rumeau, Jannick, Gérard, Jean-François, Baudoux, Jérôme and Livi, Sébastien (2020). New epoxy thermosets derived from a bisimidazolium ionic liquid monomer: an experimental and modeling investigation. ACS Sustainable Chemistry and Engineering, 8 (32) acssuschemeng.0c03832, 12208-12221. doi: 10.1021/acssuschemeng.0c03832 |
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2020 Journal Article Graphdiyne and hydrogen-substituted graphdiyne as potential cathode materials for high-capacity aluminum-ion batteriesDebnath, Shaikat, Phan, Calvin, Searles, Debra J. and Hankel, Marlies (2020). Graphdiyne and hydrogen-substituted graphdiyne as potential cathode materials for high-capacity aluminum-ion batteries. ACS Applied Energy Materials, 3 (8) acsaem.0c00805, 7404-7415. doi: 10.1021/acsaem.0c00805 |
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2020 Journal Article Low-fouling fluoropolymers for bioconjugation and in vivo trackingFu, Changkui, Demir, Baris, Alcantara, Sheilajen, Kumar, Vinod, Han, Felicity, Kelly, Hannah, Tan, Xiao, Yu, Ye, Xu, Weizhi, Zhao, Jiacheng, Zhang, Cheng, Peng, Hui, Boyer, Cyrille, Woodruff, Trent, Kent, Stephen, Searles, Debra and Whittaker, Andrew (2020). Low-fouling fluoropolymers for bioconjugation and in vivo tracking. Angewandte Chemie International Edition, 59 (12), 4729-4735. doi: 10.1002/anie.201914119 |
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2020 Journal Article Shaping the Future of solid-state electrolytes through computational modelingBaktash, Ardeshir, Reid, James C., Yuan, Qinghong, Roman, Tanglaw and Searles, Debra J. (2020). Shaping the Future of solid-state electrolytes through computational modeling. Advanced Materials, 32 (18) 1908041, 1908041. doi: 10.1002/adma.201908041 |
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2020 Journal Article Low‐fouling fluoropolymers for bioconjugation and in vivo trackingFu, Changkui, Demir, Baris, Alcantara, Sheilajen, Kumar, Vinod, Han, Felicity, Kelly, Hannah G., Tan, Xiao, Yu, Ye, Xu, Weizhi, Zhao, Jiacheng, Zhang, Cheng, Peng, Hui, Boyer, Cyrille, Woodruff, Trent M., Kent, Stephen J., Searles, Debra J. and Whittaker, Andrew K. (2020). Low‐fouling fluoropolymers for bioconjugation and in vivo tracking. Angewandte Chemie, 132 (12), 4759-4765. doi: 10.1002/ange.201914119 |
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2020 Journal Article Insights into the trapping mechanism of light metals on C2N-h2D: Utilisation as an anode material for metal ion batteriesHussain, Tanveer, Searles, Debra J. and Hankel, Marlies (2020). Insights into the trapping mechanism of light metals on C2N-h2D: Utilisation as an anode material for metal ion batteries. Carbon, 160, 125-132. doi: 10.1016/j.carbon.2019.12.063 |
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2020 Journal Article Highly ordered macroporous dual-element-doped carbon from metal–organic frameworks for catalyzing oxygen reductionXia, Wei, Hunter, Michelle A., Wang, Jiayu, Zhu, Guoxun, Warren, Sarah J., Zhao, Yingji, Bando, Yoshio, Searles, Debra J., Yamauchi, Yusuke and Tang, Jing (2020). Highly ordered macroporous dual-element-doped carbon from metal–organic frameworks for catalyzing oxygen reduction. Chemical Science, 11 (35), 9584-9592. doi: 10.1039/d0sc02518f |
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2020 Other Outputs Colour Diffusion implementation in CP2KReid, James, Kahl, Emily, Baktash, Ardeshir and Bernhardt, Debra (2020). Colour Diffusion implementation in CP2K. The University of Queensland. (Dataset) doi: 10.14264/fa2163e |
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2019 Journal Article Three-dimensional silicon carbide from siligraphene as a high capacity lithium ion battery anode materialHussain, Tanveer, Farokh Niaei, Amir H., Searles, Debra J. and Hankel, Marlies (2019). Three-dimensional silicon carbide from siligraphene as a high capacity lithium ion battery anode material. The Journal of Physical Chemistry Part C, 123 (45) acs.jpcc.9b06151, 27295-27304. doi: 10.1021/acs.jpcc.9b06151 |
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2019 Journal Article Evaluating the catalytic efficiency of paired, single-atom catalysts for the oxygen reduction reactionHunter, Michelle A., Fischer, Julia M. T. A., Yuan, Qinghong, Hankel, Marlies and Searles, Debra J. (2019). Evaluating the catalytic efficiency of paired, single-atom catalysts for the oxygen reduction reaction. ACS Catalysis, 9 (9), 7660-7667. doi: 10.1021/acscatal.9b02178 |
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2019 Journal Article Computational study on the adsorption of sodium and calcium on edge-functionalized graphene nanoribbonsFarokh Niaei, Amir H., Roman, Tanglaw, Hussain, Tanveer and Searles, Debra J. (2019). Computational study on the adsorption of sodium and calcium on edge-functionalized graphene nanoribbons. The Journal of Physical Chemistry C, 123 (24) acs.jpcc.9b02003, 14895-14908. doi: 10.1021/acs.jpcc.9b02003 |
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2019 Journal Article Unlocking the potential of commercial carbon nanofibers as free-standing positive electrodes for flexible aluminum ion batteriesHu, Yuxiang, Debnath, Shaikat, Hu, Han, Luo, Bin, Zhu, Xiaobo, Wang, Songcan, Hankel, Marlies, Searles, Debra J. and Wang, Lianzhou (2019). Unlocking the potential of commercial carbon nanofibers as free-standing positive electrodes for flexible aluminum ion batteries. Journal of Materials Chemistry A, 7 (25), 15123-15130. doi: 10.1039/c9ta04085d |
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2019 Journal Article Doping Effects on the Performance of Paired Metal Catalysts for the Hydrogen Evolution ReactionHunter, Michelle A., Fischer, Julia M. T. A., Hankel, Marlies, Yuan, Qinghong and Searles, Debra J. (2019). Doping Effects on the Performance of Paired Metal Catalysts for the Hydrogen Evolution Reaction. Journal of Chemical Information and Modeling, 59 (5) acs.jcim.9b00179, 2242-2247. doi: 10.1021/acs.jcim.9b00179 |
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2019 Conference Publication Polymer viscosities from molecular simulation: Application to polymers for 3D printingRoman, Tanglaw, Rogers, Jarrod, Lee, Nyeunwoo, Kim, Jaehee, Reid, James, Khan, Ishrat, Sapateh, Genefine, Berry, Rajiv and Bernhardt, Debra (2019). Polymer viscosities from molecular simulation: Application to polymers for 3D printing. National Meeting of the American-Chemical-Society (ACS), Orlando Fl, Mar 31-Apr 04, 2019. WASHINGTON: AMER CHEMICAL SOC. |
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2019 Journal Article The link between the kinetics of gas hydrate formation and surface ion distribution in the low salt concentration regimeAsadi, Fariba, Ejtemaei, Majid, Birkett, Greg, Searles, Debra J. and Nguyen, Anh V. (2019). The link between the kinetics of gas hydrate formation and surface ion distribution in the low salt concentration regime. Fuel, 240, 309-316. doi: 10.1016/j.fuel.2018.11.146 |
