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2024 Journal Article Local temperature measurement in molecular dynamics simulations with rigid constraintsSanderson, Stephen, Tee, Shern R. and Searles, Debra J. (2024). Local temperature measurement in molecular dynamics simulations with rigid constraints. Journal of Chemical Theory and Computation, 20 (23), 10615-10624. doi: 10.1021/acs.jctc.4c00957 |
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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 Reaction dynamics of CO2 hydrogenation on iron catalysts using ReaxFF molecular dynamics simulationLoi, Quang K. and Searles, Debra J. (2024). Reaction dynamics of CO2 hydrogenation on iron catalysts using ReaxFF molecular dynamics simulation. Langmuir, 40 (35), 18430-18438. doi: 10.1021/acs.langmuir.4c01212 |
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2024 Journal Article Mechanism of electrocatalytic H2 evolution, carbonyl hydrogenation, and carbon–carbon coupling on CuChen, Hongwen, Iyer, Jayendran, Liu, Yue, Krebs, Simon, Deng, Fuli, Jentys, Andreas, Searles, Debra J., Haider, M. Ali, Khare, Rachit and Lercher, Johannes A. (2024). Mechanism of electrocatalytic H2 evolution, carbonyl hydrogenation, and carbon–carbon coupling on Cu. Journal of the American Chemical Society, 146 (20), 13949-13961. doi: 10.1021/jacs.4c01911 |
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2024 Journal Article Interfacial thermal transport and electrical performances of supercapacitors with graphene/carbon nanotube composite electrodesAlosious, Sobin, Tee, Shern R. and Searles, Debra J. (2024). Interfacial thermal transport and electrical performances of supercapacitors with graphene/carbon nanotube composite electrodes. The Journal of Physical Chemistry C, 128 (5), 2190-2204. doi: 10.1021/acs.jpcc.3c07299 |
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2024 Journal Article Development of heteroatomic constant potential method with application to MXene-based supercapacitorsLin, Xiaobo, Tee, Shern R., Kent, Paul R. C., Searles, Debra J. and Cummings, Peter T. (2024). Development of heteroatomic constant potential method with application to MXene-based supercapacitors. Journal of Chemical Theory and Computation, 20 (2), 651-664. doi: 10.1021/acs.jctc.3c00940 |
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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. 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 International Edition, 61 (25) e202203646, e202203646. doi: 10.1002/anie.202203646 |
