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2016 Journal Article Lithium storage on carbon nitride, graphenylene and inorganic graphenyleneHankel, Marlies and Searles, Debra J. (2016). Lithium storage on carbon nitride, graphenylene and inorganic graphenylene. Physical Chemistry Chemical Physics, 18 (21), 14205-14215. doi: 10.1039/c5cp07356a |
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2015 Journal Article Computational Studies of the Interaction of Carbon Dioxide with Graphene-Supported Titanium DioxideFischer, Julia M.T.A., Hankel, Marlies and Searles, Debra J. (2015). Computational Studies of the Interaction of Carbon Dioxide with Graphene-Supported Titanium Dioxide. Journal of Physical Chemistry C, 119 (52), 29044-29051. doi: 10.1021/acs.jpcc.5b10692 |
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2015 Journal Article Understanding the Origin of Li2MnO3 Activation in Li-Rich Cathode Materials for Lithium-Ion BatteriesYe, Delai, Zeng, Guang, Nogita, Kazuhiro, Ozawa, Kiyoshi, Hankel, Marlies, Searles, Debra J and Wang, Lianzhou (2015). Understanding the Origin of Li2MnO3 Activation in Li-Rich Cathode Materials for Lithium-Ion Batteries. Advanced Functional Materials, 25 (48), 7488-7496. doi: 10.1002/adfm.201503276 |
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2015 Journal Article Lithium and sodium storage on graphitic carbon nitrideHankel, Marlies, Ye, Delai, Wang, Lianzhou and Searles, Debra J. (2015). Lithium and sodium storage on graphitic carbon nitride. Journal of Physical Chemistry C, 119 (38), 21921-21927. doi: 10.1021/acs.jpcc.5b07572 |
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2015 Journal Article Water diffusion in zeolite membranes: molecular dynamics studies on effects of water loading and thermostatHan, Kuk Nam, Bernardi, Stefano, Wang, Lianzhou and Searles, Debra J. (2015). Water diffusion in zeolite membranes: molecular dynamics studies on effects of water loading and thermostat. Journal of Membrane Science, 495, 322-333. doi: 10.1016/j.memsci.2015.08.033 |
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2015 Journal Article Conformation of Hydrophobically Modified Thermoresponsive Poly(OEGMA-co-TFEA) across the LCST Revealed by NMR and Molecular Dynamics StudiesZhang, Cheng, Peng, Hui, Puttick, Simon, Reid, James, Bernardi, Stefano, Searles, Debra J. and Whittaker, Andrew K. (2015). Conformation of Hydrophobically Modified Thermoresponsive Poly(OEGMA-co-TFEA) across the LCST Revealed by NMR and Molecular Dynamics Studies. Macromolecules, 48 (10), 3310-3317. doi: 10.1021/acs.macromol.5b00641 |
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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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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 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 ChemInform Abstract: Charge‐Controlled Switchable CO2 Capture on Boron Nitride Nanomaterials.Sun, Qiao, Li, Zhen, Searles, Debra J., Chen, Ying, Lu, Gaoqing and Du, Aijun (2013). ChemInform Abstract: Charge‐Controlled Switchable CO2 Capture on Boron Nitride Nanomaterials.. ChemInform, 44 (40). doi: 10.1002/chin.201340009 |
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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 |
