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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 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 |
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2005 Journal Article New observations regarding deterministic, time-reversible thermostats and Gauss's principle of least constraintBright, Joanne N., Evans, Denis J. and Searles, Debra J. (2005). New observations regarding deterministic, time-reversible thermostats and Gauss's principle of least constraint. Journal of Chemical Physics, 122 (19) 194106, 194106.1-194106.8. doi: 10.1063/1.1900724 |
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2005 Journal Article Application of the Gallavotti-Cohen fluctuation relation to thermostated steady states near equilibriumEvans, Denis J., Searles, Debra J. and Rondoni, Lamberto (2005). Application of the Gallavotti-Cohen fluctuation relation to thermostated steady states near equilibrium. Physical Review E, 71 (5) 056120, 056120.1-056120.12. doi: 10.1103/PhysRevE.71.056120 |
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2005 Journal Article Effects of the juxtaposition of carbonaceous slit pores on the overall transport behavior of adsorbed fluidsJepps, O. G., Bhatia, S. K. and Searles, D. J. (2005). Effects of the juxtaposition of carbonaceous slit pores on the overall transport behavior of adsorbed fluids. Langmuir, 21 (1), 229-239. doi: 10.1021/la047984g |
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2004 Journal Article Independence of the transient fluctuation theorem to thermostatting detailsWilliams, Stephen. R., Searles, Debra. J. and Evans, Denis. J. (2004). Independence of the transient fluctuation theorem to thermostatting details. Physical Review E, 70 (6) 066113, 066113.1-066113.6. doi: 10.1103/PhysRevE.70.066113 |
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2004 Journal Article Reversibility in nonequilibrium trajectories of an optically trapped particleReid, JC, Carberry, DM, Wang, GM, Sevick, EM, Evans, DJ and Searles, DJ (2004). Reversibility in nonequilibrium trajectories of an optically trapped particle. Physical Review E, 70 (1). doi: 10.1103/PhysRevE.70.016111 |
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2004 Journal Article Calculation of the deuteron quadrupole relaxation rate in a mixture of water and dimethyl sulfoxideMuller, MG, Hardy, EH, Vogt, PS, Bratschi, C, Kirchner, B, Huber, H and Searles, DJ (2004). Calculation of the deuteron quadrupole relaxation rate in a mixture of water and dimethyl sulfoxide. Journal of the American Chemical Society, 126 (14), 4704-4710. doi: 10.1021/ja0397759 |
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2004 Journal Article Fluctuations and irreversibility: An experimental demonstration of a second-law-like theorem using a colloidal particle held in an optical trapCarberry, DM, Reid, JC, Wang, GM, Sevick, EM, Searles, DJ and Evans, DJ (2004). Fluctuations and irreversibility: An experimental demonstration of a second-law-like theorem using a colloidal particle held in an optical trap. Physical Review Letters, 92 (14) 140601, 140601.1-140601.4. doi: 10.1103/PhysRevLett.92.140601 |
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2004 Journal Article Modeling molecular transport in slit poresJepps, O. G., Bhatia, S. K. and Searles, D. J. (2004). Modeling molecular transport in slit pores. Journal of Chemical Physics, 120 (11), 5396-5406. doi: 10.1063/1.1647516 |
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2004 Journal Article The fluctuation theorem and Lyapunov weightsJepps, O. G., Evans, D. J. and Searles, D. J. (2004). The fluctuation theorem and Lyapunov weights. Physica D-nonlinear Phenomena, 187 (1-4), 326-337. doi: 10.1016/j.physd.2003.09.019 |
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2004 Journal Article Fluctuations relations for nonequilibrium systemsSearles, Debra J. and Evans, Denis J. (2004). Fluctuations relations for nonequilibrium systems. Australian Journal of Chemistry, 57 (12), 1119-1123. doi: 10.1071/CH04115 |
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2003 Journal Article How approximate is the experimental evaluation of quadrupole coupling constants in liquids? A novel computational studyHardy, Edme H., Muller, Markus G., Vogt, Patrick S., Bratschi, Christoph, Kirchner, Barbara, Huber, Hanspeter and Searles, Debra J. (2003). How approximate is the experimental evaluation of quadrupole coupling constants in liquids? A novel computational study. Journal of Chemical Physics, 119 (12), 6184-6193. doi: 10.1063/1.1602071 |
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2003 Journal Article Wall mediated transport in confined spaces: Exact theory for low densityJepps, O. G., Bhatia, S. K. and Searles, D. J. (2003). Wall mediated transport in confined spaces: Exact theory for low density. Physical Review Letters, 91 (12) 126102, 126102. doi: 10.1103/PhysRevLett.91.126102 |
