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2024 Journal Article Molecular insights on optimizing nanoporous carbon-based supercapacitors with various electrolytesLin, Xiaobo, Tee, Shern R., Searles, Debra J. and Cummings, Peter T. (2024). Molecular insights on optimizing nanoporous carbon-based supercapacitors with various electrolytes. Electrochimica Acta, 474 143500, 1-9. doi: 10.1016/j.electacta.2023.143500 |
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2024 Journal Article Cathode atomic structures and their electrolyte interfaces in lithium‐sulfur batteriesDuivenvoorden, Tanika, Sanderson, Stephen and Searles, Debra J. (2024). Cathode atomic structures and their electrolyte interfaces in lithium‐sulfur batteries. Batteries and Supercaps, 7 (1) e202300324, 1-13. doi: 10.1002/batt.202300324 |
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2023 Journal Article Local surface dynamics in the adsorbed film of pentane isomers on graphiteLoi, Quang K. and Searles, Debra J. (2023). Local surface dynamics in the adsorbed film of pentane isomers on graphite. Chemical Engineering Science, 282 119359, 119359. doi: 10.1016/j.ces.2023.119359 |
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2023 Journal Article Machine learning a time-local fluctuation theorem for nonequilibrium steady statesSanderson, Stephen, Petersen, Charlotte F. and Searles, Debra J. (2023). Machine learning a time-local fluctuation theorem for nonequilibrium steady states. Progress of Theoretical and Experimental Physics, 2023 (8) ptad102. doi: 10.1093/ptep/ptad102 |
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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 Relationship between graphene nucleation density and epitaxial growth orientation on Cu(111) surfacesBu, Saiyu, Chen, Yao, Searles, Debra J. and Yuan, Qinghong (2023). Relationship between graphene nucleation density and epitaxial growth orientation on Cu(111) surfaces. Materials Today Chemistry, 31 101612, 1-8. doi: 10.1016/j.mtchem.2023.101612 |
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2023 Journal Article Fluoropolymer-MOF hybrids with switchable hydrophilicity for 19F MRI-monitored cancer therapyWang, Qiaoyun, Yu, Ye, Chang, Yixin, Xu, Xin, Wu, Min, Ediriweera, Gayathri R., Peng, Hui, Zhen, Xu, Jiang, Xiqun, Searles, Debra J., Fu, Changkui and Whittaker, Andrew K. (2023). Fluoropolymer-MOF hybrids with switchable hydrophilicity for 19F MRI-monitored cancer therapy. ACS Nano, 17 (9), 8483-8498. doi: 10.1021/acsnano.3c00694 |
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2023 Journal Article Constant potential and constrained charge ensembles for simulations of conductive electrodesTee, Shern R. and Searles, Debra J. (2023). Constant potential and constrained charge ensembles for simulations of conductive electrodes. Journal of Chemical Theory and Computation, 19 (10), 2758-2768. doi: 10.1021/acs.jctc.3c00153 |
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2022 Journal Article Ultra-stable all-solid-state sodium metal batteries enabled by perfluoropolyether-based electrolytesWang, Xiaoen, Zhang, Cheng, Sawczyk, Michal, Sun, Ju, Yuan, Qinghong, Chen, Fangfang, Mendes, Tiago C., Howlett, Patrick C., Fu, Changkui, Wang, Yiqing, Tan, Xiao, Searles, Debra J., Král, Petr, Hawker, Craig J., Whittaker, Andrew K. and Forsyth, Maria (2022). Ultra-stable all-solid-state sodium metal batteries enabled by perfluoropolyether-based electrolytes. Nature Materials, 21 (9), 1057-1065. doi: 10.1038/s41563-022-01296-0 |
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2022 Journal Article Back Cover: Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries (Angew. Chem. Int. Ed. 25/2022)Peng, Xiyue, Xie, Yuan, Baktash, Ardeshir, Tang, Jiayong, Lin, Tongen, Huang, Xia, Hu, Yuxiang, Jia, Zhongfan, Searles, Debra J., Yamauchi, Yusuke, Wang, Lianzhou and Luo, Bin (2022). Back Cover: Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries (Angew. Chem. Int. Ed. 25/2022). Angewandte Chemie International Edition, 61 (25) e202206432. doi: 10.1002/anie.202206432 |
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2022 Journal Article New framework for computing a general local self-diffusion coefficient using statistical mechanicsHunter, Michelle A., Demir, Baris, Petersen, Charlotte F. and Searles, Debra J. (2022). New framework for computing a general local self-diffusion coefficient using statistical mechanics. Journal of Chemical Theory and Computation, 18 (6), 3357-3363. doi: 10.1021/acs.jctc.2c00207 |
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2022 Journal Article Rücktitelbild: Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries (Angew. Chem. 25/2022)Peng, Xiyue, Xie, Yuan, Baktash, Ardeshir, Tang, Jiayong, Lin, Tongen, Huang, Xia, Hu, Yuxiang, Jia, Zhongfan, Searles, Debra J., Yamauchi, Yusuke, Wang, Lianzhou and Luo, Bin (2022). Rücktitelbild: Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries (Angew. Chem. 25/2022). Angewandte Chemie, 134 (25) e202206432. doi: 10.1002/ange.202206432 |
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2022 Journal Article Fully periodic, computationally efficient constant potential molecular dynamics simulations of ionic liquid supercapacitorsTee, Shern Ren and Searles, Debra J. (2022). Fully periodic, computationally efficient constant potential molecular dynamics simulations of ionic liquid supercapacitors. The Journal of Chemical Physics, 156 (18) 184101, 1-12. doi: 10.1063/5.0086986 |
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2022 Journal Article Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic BatteriesPeng, Xiyue, Xie, Yuan, Baktash, Ardeshir, Tang, Jiayong, Lin, Tongen, Huang, Xia, Hu, Yuxiang, Jia, Zhongfan, Searles, Debra J., Yamauchi, Yusuke, Wang, Lianzhou and Luo, Bin (2022). Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries. Angewandte Chemie, 134 (25). doi: 10.1002/ange.202203646 |
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2022 Journal Article Heterocyclic conjugated polymer nanoarchitectonics with synergistic redox‐active sites for high‐performance aluminium organic batteriesPeng, Xiyue, Xie, Yuan, Baktash, Ardeshir, Tang, Jiayong, Lin, Tongen, Huang, Xia, Hu, Yuxiang, Jia, Zhongfan, Searles, Debra J., Yamauchi, Yusuke, Wang, Lianzhou and Luo, Bin (2022). Heterocyclic conjugated polymer nanoarchitectonics with synergistic redox‐active sites for high‐performance aluminium organic batteries. Angewandte Chemie International Edition, 61 (25) e202203646, e202203646. doi: 10.1002/anie.202203646 |
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2022 Other Outputs Source code for USER-CONP2 add-on for LAMMPSTee, Shern and Bernhardt, Debra (2022). Source code for USER-CONP2 add-on for LAMMPS. The University of Queensland. (Dataset) doi: 10.48610/6b1122a |
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2022 Journal Article Equilibrium distribution functions: connection with microscopic dynamicsPetersen, Charlotte F. and Searles, Debra J. (2022). Equilibrium distribution functions: connection with microscopic dynamics. Physical Chemistry Chemical Physics, 24 (11), 6383-6392. doi: 10.1039/d1cp05316g |
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2021 Conference Publication Understanding 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). Understanding the effect of interlayer distance of expanded graphite for sodium ion storage using first principles calculations. Molecular Modelling Conference, Brisbane, QLD, Australia, 6-8 December 2012. |
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2021 Journal Article Thermoresponsive supramolecular assemblies from dendronized amphiphiles to form fluorescent spheres with tunable chiralityLiu, Yanjun, Cao, Yuexin, Zhang, Xiacong, Lin, Yaodong, Li, Wen, Demir, Baris, Searles, Debra J., Whittaker, Andrew K. and Zhang, Afang (2021). Thermoresponsive supramolecular assemblies from dendronized amphiphiles to form fluorescent spheres with tunable chirality. ACS Nano, 15 (12) acsnano.1c07764, 20067-20078. doi: 10.1021/acsnano.1c07764 |
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2021 Journal Article High-performance supercapacitor materials based on hierarchically porous carbons derived from Artocarpus heterophyllus seedMaji, Subrata, Chaudhary, Rashma, Shrestha, Rekha Goswami, Shrestha, Ram Lal, Demir, Baris, Searles, Debra J., Hill, Jonathan P., Yamauchi, Yusuke, Ariga, Katsuhiko and Shrestha, Lok Kumar (2021). High-performance supercapacitor materials based on hierarchically porous carbons derived from Artocarpus heterophyllus seed. ACS Applied Energy Materials, 4 (11) acsaem.1c02051, 12257-12266. doi: 10.1021/acsaem.1c02051 |
