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2015 Journal Article System size effects on calculation of the viscosity of extended moleculesBernardi, Stefano, Brookes, Sarah J. and Searles, Debra J. (2015). System size effects on calculation of the viscosity of extended molecules. Chemical Engineering Science, 121, 236-244. doi: 10.1016/j.ces.2014.08.040 |
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2015 Conference Publication The Conformation of Hydrophobically-Modified Thermo-responsive Polymers of Poly (OEGMA-co-TFEA)Zhang, Cheng , Reid, James , Bernardi, Stefano , Bernhardt, Debra , Peng, Hui and Whittaker, Andrew (2015). The Conformation of Hydrophobically-Modified Thermo-responsive Polymers of Poly (OEGMA-co-TFEA). 35th Australasian Polymer Symposium, Gold Coast, QLD, Australia, 12-15 July 2015. |
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2014 Journal Article Sieving of H2 and D2 through end-to-end nanotubesDasgupta, Devagnik, Searles, Debra J., Rondoni, Lamberto and Bernardi, Stefano (2014). Sieving of H2 and D2 through end-to-end nanotubes. Communications in Theoretical Physics, 62 (4), 541-549. doi: 10.1088/0253-6102/62/4/11 |
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2014 Journal Article Electronic coupling and catalytic effect on H 2 evolution of MoS 2 /graphene nanocatalystLiao, Ting, Sun, Ziqi, Sun, Chenghua, Dou, Shi Xue and Searles, Debra J. (2014). Electronic coupling and catalytic effect on H 2 evolution of MoS 2 /graphene nanocatalyst. Scientific Reports, 4 (1) 6256, 6256.1-6256.7. doi: 10.1038/srep06256 |
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2014 Journal Article A computational study of carbon dioxide adsorption on solid boronSun, Qiao, Wang, Meng, Li, Zhen, Du, Aijun and Searles, Debra J. (2014). A computational study of carbon dioxide adsorption on solid boron. Physical Chemistry Chemical Physics, 16 (25), 12695-12702. doi: 10.1039/c4cp00044g |
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2014 Journal Article Electronics, vacancies, optical properties, and band engineering of red photocatalyst SrNbo3: a computational investigationSun, Chenghua and Searles, Debra J. (2014). Electronics, vacancies, optical properties, and band engineering of red photocatalyst SrNbo3: a computational investigation. Journal of Physical Chemistry C, 118 (21), 11267-11270. doi: 10.1021/jp503244c |
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2014 Journal Article Applicability of optimal protocols and the Jarzynski equalityDavie, Stuart J, Jepps, Owen G, Rondoni, Lamberto, Reid, James C and Searles, Debra J (2014). Applicability of optimal protocols and the Jarzynski equality. Physica Scripta, 89 (4) 048002, 048002. doi: 10.1088/0031-8949/89/04/048002 |
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2014 Journal Article Carbon dioxide capture and gas separation on B80 fullereneSun, Qiao, Wang, Meng, Li, Zhen, Du, Aijun and Searles, Debra J. (2014). Carbon dioxide capture and gas separation on B80 fullerene. Journal of Physical Chemistry C, 118 (4), 2170-2177. doi: 10.1021/jp407940z |
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2014 Journal Article Comparison of the effect of hydrogen incorporation and oxygen vacancies on the properties of anatase TiO2: electronics, optical absorption, and interaction with waterJin, Hui, Wang, Lianzhou, Searles, Debra J. and Sun, Chenghua (2014). Comparison of the effect of hydrogen incorporation and oxygen vacancies on the properties of anatase TiO2: electronics, optical absorption, and interaction with water. Chinese Science Bulletin, 59 (18), 2175-2180. doi: 10.1007/s11434-014-0229-2 |
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2014 Book Chapter The dissipation function: its relationship to entropy production, theorems for nonequilibrium systems and observations on its extremaReid, James C., Brookes, Sarah J., Evans, Denis J. and Searles, Debra J. (2014). The dissipation function: its relationship to entropy production, theorems for nonequilibrium systems and observations on its extrema. Beyond the second law: entropy production and non-equilibrium systems. (pp. 31-47) edited by Roderick C. Dewar, Charles H. Lineweaver, Robert K. Niven and Klaus Regenauer-Lieb. Heidelberg, Germany: Springer. doi: 10.1007/978-3-642-40154-1_2 |
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2014 Conference Publication CO2 activation and conversion on majority and minority faces of TiO2 anataseRohmann, Christoph, Sun, Chenghua and Searles, Debra (2014). CO2 activation and conversion on majority and minority faces of TiO2 anatase. 247th National Spring Meeting of the American Chemical Society (ACS), Dallas, TX United States, 16-20 March 2014. Washington, DC United States: American Chemical Society. |
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2014 Journal Article On the relationship between dissipation and the rate of spontaneous entropy production from linear irreversible thermodynamicsWilliams, Stephen R., Searles, Debra J. and Evans, Denis J. (2014). On the relationship between dissipation and the rate of spontaneous entropy production from linear irreversible thermodynamics. Molecular Simulation, 40 (1-3), 208-217. doi: 10.1080/08927022.2013.843175 |
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2013 Journal Article Origin of the visible light absorption of boron/nitrogen Co-doped anatase TiO2Sun, Chenghua and Searles, Debra J. (2013). Origin of the visible light absorption of boron/nitrogen Co-doped anatase TiO2. Journal of Physical Chemistry C, 117 (50), 26454-26459. doi: 10.1021/jp408858u |
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2013 Journal Article Local fluctuation theorem for large systemsMichel, Guillaume and Searles, Debra J. (2013). Local fluctuation theorem for large systems. Physical Review Letters, 110 (26) 260602. doi: 10.1103/PhysRevLett.110.260602 |
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2013 Journal Article Charge-controlled switchable CO2 capture on boron nitride nanomaterialsSun, Qiao, Li, Zhen, Searles, Debra J., Chen, Ying, Lu, Gaoqing (Max) and Du, Aijun (2013). Charge-controlled switchable CO2 capture on boron nitride nanomaterials. Journal of the American Chemical Society, 135 (22), 8246-8253. doi: 10.1021/ja400243r |
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2013 Journal Article Time reversibility, correlation decay and the steady state fluctuation relation for dissipationSearles, Debra J., Johnston, Barbara M., Evans, Denis J. and Rondoni, Lamberto (2013). Time reversibility, correlation decay and the steady state fluctuation relation for dissipation. Entropy, 15 (5), 1503-1515. doi: 10.3390/e15051503 |
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2013 Journal Article Free energy calculations with reduced potential cutoff radiiDavie, Stuart J., Reid, James C. and Searles, Debra J. (2013). Free energy calculations with reduced potential cutoff radii. Journal of Chemical Theory and Computation, 9 (4), 2083-2089. doi: 10.1021/ct300953u |
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2013 Journal Article Graphyne and graphdiyne: versatile catalysts for dehydrogenation of light metal complex hydridesYu, Huize, Du, Aijun, Song, Y. and Searles, Debra J. (2013). Graphyne and graphdiyne: versatile catalysts for dehydrogenation of light metal complex hydrides. Journal of Physical Chemistry C, 117 (42), 21643-21650. doi: 10.1021/jp406081v |
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2013 Book Chapter Fluctuation relations and the foundations of statistical thermodynamics: a deterministic approach and numerical demonstrationReid, James C., Williams, Stephen R., Searles, Debra J., Rondoni, Lamberto and Evans, Denis J. (2013). Fluctuation relations and the foundations of statistical thermodynamics: a deterministic approach and numerical demonstration. Nonequilibrium statistical physics of small systems: fluctuation relations and beyond. (pp. 57-82) edited by Rainer Klages, Wolfram Just and Christopher Jarzynski. Weinheim, Germany: Wiley-VCH Verlag. doi: 10.1002/9783527658701.ch2 |
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2012 Journal Article Lithium storage on graphdiyne predicted by DFT calculationsSun, Chenghua and Searles, Debra J. (2012). Lithium storage on graphdiyne predicted by DFT calculations. Journal of Physical Chemistry C, 116 (50), 26222-26226. doi: 10.1021/jp309638z |
