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2008 Journal Article The glass transition and the Jarzynski equalityWilliams, Stephen R., Searles, Debra J. and Evans, Denis J. (2008). The glass transition and the Jarzynski equality. Journal of Chemical Physics, 129 (13) 134504, 134504.1-134504.12. doi: 10.1063/1.2982172 |
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2008 Journal Article Nonequilibrium free-energy relations for thermal changesWilliams, Stephen R., Searles, Debra J. and Evans, Denis J. (2008). Nonequilibrium free-energy relations for thermal changes. Physical Review Letters, 100 (25) 250601, 250601.1-250601.4. doi: 10.1103/PhysRevLett.100.250601 |
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2008 Journal Article Chaotic properties of isokinetic-isobaric atomic systems under planar shear and elongational flowsFrascoli, Federico, Searles, Debra J. and Todd, B. D. (2008). Chaotic properties of isokinetic-isobaric atomic systems under planar shear and elongational flows. Physical Review E, 77 (5) 056217. doi: 10.1103/PhysRevE.77.056217 |
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2008 Journal Article Temporal asymmetry of fluctuations in nonequilibrium steady states: links with correlation functions and nonlinear responsePaneni, Carlo, Searles, Debra J. and Rondoni, Lamberto (2008). Temporal asymmetry of fluctuations in nonequilibrium steady states: links with correlation functions and nonlinear response. Journal of Chemical Physics, 128 (16) 164515, 164515. doi: 10.1063/1.2894471 |
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2008 Journal Article On the fluctuation theorem for the dissipation function and its connection with response theoryEvans, Denis J., Searles, Debra J. and Williams, Stephen R. (2008). On the fluctuation theorem for the dissipation function and its connection with response theory. Journal of Chemical Physics, 128 (1) 014504, 014504.1-014504.6. doi: 10.1063/1.2812241 |
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2008 Journal Article Fluctuation relations, free energy calculations and irreversibilitySearles, Debra J. and Evans, Denis J. (2008). Fluctuation relations, free energy calculations and irreversibility. Chemical Modelling: Applications and Theory, 5, 182-207. doi: 10.1039/b608839m |
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2008 Journal Article Fluctuation theoremsSevick, E. M., Prabhakar, R., Williams, Stephen R. and Searles, Debra J. (2008). Fluctuation theorems. Annual Review of Physical Chemistry, 59 (1), 603-633. doi: 10.1146/annurev.physchem.58.032806.104555 |
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2007 Journal Article The steady state fluctuation relation for the dissipation functionSearles, Debra J., Rondoni, Lamberto and Evans, Denis J. (2007). The steady state fluctuation relation for the dissipation function. Journal of Statistical Physics, 128 (6), 1337-1363. doi: 10.1007/s10955-007-9372-3 |
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2007 Journal Article Boundary condition independence of molecular dynamics simulations of planar elongational flowFrascoli, Federico, Todd, B. D. and Searles, Debra J. (2007). Boundary condition independence of molecular dynamics simulations of planar elongational flow. Physical Review E, 75 (6 Article No.066702) 066702. doi: 10.1103/PhysRevE.75.066702 |
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2007 Journal Article Non-Hamiltonian molecular dynamics implementation of the Gibbs ensemble method. II. Molecular liquid-vapor results for carbon dioxideBratschi, Christoph, Huber, Hanspeter and Searles, Debra J. (2007). Non-Hamiltonian molecular dynamics implementation of the Gibbs ensemble method. II. Molecular liquid-vapor results for carbon dioxide. Journal of Chemical Physics, 126 (16) 164105, 164105.1-164105.8. doi: 10.1063/1.2720835 |
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2007 Journal Article Effect of terminal amino acids on the stability and specificity of PNA-DNA hybridisationSilvester, Nicole C., Bushell, G. R., Searles, Debra J. and Brown, Christopher L. (2007). Effect of terminal amino acids on the stability and specificity of PNA-DNA hybridisation. Organic & Biomolecular Chemistry, 5 (6), 917-923. doi: 10.1039/b615567g |
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2007 Journal Article Accurate Determination of Nuclear Quadrupole Coupling Constants and other NMR Parameters in Liquids from the Combination of Molecular Dynamics Simulations and ab initio CalculationsSearles, Debra J. and Huber, Hanspeter (2007). Accurate Determination of Nuclear Quadrupole Coupling Constants and other NMR Parameters in Liquids from the Combination of Molecular Dynamics Simulations and ab initio Calculations. eMagRes, 2007. doi: 10.1002/9780470034590.emrstm0003 |
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2007 Journal Article Deterministic derivation of non-equilibrium free energy theorems for natural isothermal isobaric systemsWilliams, Stephen R., Searles, Debra J. and Evans, Denis J. (2007). Deterministic derivation of non-equilibrium free energy theorems for natural isothermal isobaric systems. Molecular Physics, 105 (8), 1059-1066. doi: 10.1080/00268970701278393 |
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2006 Journal Article Effect of solvation and confinement on the trans-gauche isomerization reaction in n-butaneTravis, Karl P. and Searles, Debra J. (2006). Effect of solvation and confinement on the trans-gauche isomerization reaction in n-butane. Journal of Chemical Physics, 125 (16 Article No.164501) 164501, 164501. doi: 10.1063/1.2363380 |
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2006 Journal Article Numerical study of the steady state fluctuation relations far from equilibriumWilliams, Stephen R., Searles, Debra J. and Evans, Denis J. (2006). Numerical study of the steady state fluctuation relations far from equilibrium. Journal of Chemical Physics, 124 (19 Article No. 194102) 194102, 194102. doi: 10.1063/1.2196411 |
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2006 Journal Article Chaotic properties of planar elongational flow and planar shear flow: lyapunov exponents, conjugate-pairing rule, and phase space contractionFrascoli, Federico, Searles, Debra J. and Todd, B. D. (2006). Chaotic properties of planar elongational flow and planar shear flow: lyapunov exponents, conjugate-pairing rule, and phase space contraction. Physical Review E, 73 (4 Article No. 046206) 046206. doi: 10.1103/PhysRevE.73.046206 |
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2006 Journal Article Temporal asymmetry of fluctuations in nonequilibrium steady statesPaneni, Carlo, Searles, Debra J. and Rondoni, Lamberto (2006). Temporal asymmetry of fluctuations in nonequilibrium steady states. Journal of Chemical Physics, 124 (11) 114109, 114109. doi: 10.1063/1.2171964 |
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2006 Conference Publication Towards determining the interaction of fluids with nanostructured carbonsCunning, Benjamin V., Searles, Debra J. and Bhatia, Suresh K. (2006). Towards determining the interaction of fluids with nanostructured carbons. International Conference on Nanoscience and Nanotechnology, Brisbane Australia, 3-7 July 2006. Piscataway NJ, United States: I E E E. doi: 10.1109/ICONN.2006.340711 |
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2006 Journal Article Simulation of LiquidsTodd, B. D. and Searles, D. J. (2006). Simulation of Liquids. Chemical Modelling: Applications and Theory, Vol 4, 4, 324-404. |
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2006 Journal Article Moller-Plesset perturbation theory calculations of the pK(a) values for a range of carboxylic acidsNamazian, Mansoor, Kalantary-Fotooh, Forogh, Noorbala, Mohammad R., Searles, Debra J. and Coote, Michelle L. (2006). Moller-Plesset perturbation theory calculations of the pK(a) values for a range of carboxylic acids. Journal of Molecular Structure-Theochem, 758 (2-3), 275-278. doi: 10.1016/j.theochem.2005.10.024 |
