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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 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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2012 Journal Article A local dissipation theoremTalaei, Zahra, Reid, James C. and Searles, Debra J. (2012). A local dissipation theorem. Journal of Chemical Physics, 137 (21) 214110, 214110.1-214110.5. doi: 10.1063/1.4768897 |
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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 |
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2012 Journal Article Response theory for confined systemsBernardi, Stefano, Brookes, Sarah J., Searles, Debra J. and Evans, Denis J. (2012). Response theory for confined systems. Journal of Chemical Physics, 137 (7) 074114, 074114.1-074114.7. doi: 10.1063/1.4746121 |
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2012 Journal Article The free energy of expansion and contraction: treatment of arbitrary systems using the Jarzynski equalityDavie, Stuart J., Reid, James C. and Searles, Debra J. (2012). The free energy of expansion and contraction: treatment of arbitrary systems using the Jarzynski equality. Journal of Chemical Physics, 136 (17) 174111, 174111. doi: 10.1063/1.4707348 |
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2012 Journal Article Contribution of the stochastic forces to the fluctuation theoremMichel, Guillaume and Searles, Debra J. (2012). Contribution of the stochastic forces to the fluctuation theorem. Physical Review E, 85 (4) 042102. doi: 10.1103/PhysRevE.85.042102 |
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2012 Journal Article Fine tuning the teaching methods used for second year university mathematicsLim, L. L., Thiel, D. V. and Searles, Debra J. (2012). Fine tuning the teaching methods used for second year university mathematics. International Journal of Mathematical Education in Science and Technology, 43 (1), 1-9. doi: 10.1080/0020739X.2011.582171 |
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2012 Journal Article Communication: beyond Boltzmann's H-theorem: demonstration of the relaxation theorem for a non-monotonic approach to equilibriumReid, James C., Evans, Denis J. and Searles, Debra J. (2012). Communication: beyond Boltzmann's H-theorem: demonstration of the relaxation theorem for a non-monotonic approach to equilibrium. Journal of Chemical Physics, 136 (2) 021101, 021101. doi: 10.1063/1.3675847 |
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2011 Journal Article On the entropy of relaxing deterministic systemsEvans, Denis J., Williams, Stephen R. and Searles, Debra J. (2011). On the entropy of relaxing deterministic systems. Journal of Chemical Physics, 135 (19) 194107, 194107. doi: 10.1063/1.3660203 |
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2011 Journal Article Nonequilibrium umbrella sampling and the functional crooks fluctuation theoremWilliams, Stephen R., Evans, Denis J. and Searles, Debra J. (2011). Nonequilibrium umbrella sampling and the functional crooks fluctuation theorem. Journal of Statistical Physics, 145 (4), 831-840. doi: 10.1007/s10955-011-0281-0 |
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2011 Journal Article Transient Violation of Le Chatelier's Principle for a Network of Water MoleculesDasmeh, P., Ajloo, D. and Searles, D. J. (2011). Transient Violation of Le Chatelier's Principle for a Network of Water Molecules. Journal of the Iranian Chemical Society, 8 (2), 424-432. doi: 10.1007/BF03249076 |
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2011 Journal Article A proof of Clausius' theorem for time reversible deterministic microscopic dynamicsEvans, Denis J., Williams, Stephen R. and Searles, Debra J. (2011). A proof of Clausius' theorem for time reversible deterministic microscopic dynamics. Journal of Chemical Physics, 134 (20) 204113, 204113. doi: 10.1063/1.3592531 |
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2011 Journal Article Planar mixed flow and chaos: Lyapunov exponents and the conjugate-pairing ruleBernardi, Stefano, Frascoli, Federico, Searles, Debra J. and Todd, B. D. (2011). Planar mixed flow and chaos: Lyapunov exponents and the conjugate-pairing rule. Journal of Chemical Physics, 134 (11) 114112, 114112. doi: 10.1063/1.3567095 |
