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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 Book Chapter Molecular Dynamics and NMR Parameter CalculationsSearles, Debra J. and Huber, Hanspeter (2004). Molecular Dynamics and NMR Parameter Calculations. Calculation of NMR and EPR Parameters. (pp. 175-189) Weinheim, Germany: Wiley. doi: 10.1002/3527601678.ch11 |
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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 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 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 Conference Publication The fluctuation theorem and Lyapunov weightsJepps, Owen, Evans, Denis J. and Searles, Debra J. (2004). The fluctuation theorem and Lyapunov weights. International Workshop and Seminar on Microscopic Chaos and Transport in Many-Particle Systems, Dresden, Germany, 5-25 August 2002. doi: 10.1016/j.physd.2003.09.019 |
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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 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 |
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2002 Journal Article The fluctuation theoremEvans, Denis J. and Searles, Debra J. (2002). The fluctuation theorem. Advances in Physics, 51 (7), 1529-1585. doi: 10.1080/00018730210155133 |
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2002 Journal Article Experimental demonstration of violations of the second law of thermodynamics for small systems and short time scalesWang, G. M., Sevick, E. M., Mittag, E., Searles, D. J. and Evans, D. J. (2002). Experimental demonstration of violations of the second law of thermodynamics for small systems and short time scales. Physical Review Letters, 89 (5) 050601, 050601.1-050601.4. doi: 10.1103/PhysRevLett.89.050601 |
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2002 Journal Article Is there an iceberg effect in the water/DMSO mixture? Some information from computational chemistryHuber, Hanspeter, Kirchner, Barbara and Searles, Debra J. (2002). Is there an iceberg effect in the water/DMSO mixture? Some information from computational chemistry. Journal of Molecular Liquids, 98-9, 71-77. doi: 10.1016/S0167-7322(01)00310-5 |
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2002 Journal Article Isobaric-isothermal fluctuation theoremMittag, Emil, Searles, Debra J. and Evans, Denis J. (2002). Isobaric-isothermal fluctuation theorem. Journal of Chemical Physics, 116 (16), 6875-6879. doi: 10.1063/1.1462043 |
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2001 Journal Article Electric field gradients are highly pair-additiveMuller, Markus G., Kirchner, Barbara, Vogt, Patrick S., Huber, Hanspeter and Searles, Debra J. (2001). Electric field gradients are highly pair-additive. Chemical Physics Letters, 346 (1-2), 160-162. doi: 10.1016/S0009-2614(01)00949-6 |
