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Eggenberger, R, Gerber, S, Huber, H and Searles, D (1991) Abinitio Calculation of the 2Nd Virial-Coefficient of Neon and the Potential-Energy Curve of Ne2. Chemical Physics, 156 3: 395-401. doi:10.1016/0301-0104(91)89008-X 54   36 0
Eggenberger, R, Gerber, S, Huber, H, Searles, D and Welker, M (1992) Abinitio Calculation of the Deuterium Quadrupole Coupling in Liquid Water. Journal of Chemical Physics, 97 8: 5898-5904. doi:10.1063/1.463749 52   63 0
Eggenberger, R, Gerber, S, Huber, H, Searles, D and Welker, M (1992) Abinitio Calculation of the Shear Viscosity of Neon in the Liquid and Hypercritical State Over a Wide Pressure and Temperature-Range. Chemical Physics, 164 3: 321-329. doi:10.1016/0301-0104(92)87071-G 62   9 0
Eggenberger, R, Gerber, S, Huber, H, Searles, D and Welker, M (1992) Abinitio Calculation of the Thermal-Conductivity of Neon in the Liquid and Hypercritical State Over a Wide Pressure Range. Molecular Physics, 76 5: 1213-1219. doi:10.1080/00268979200101991 59   10 0
Dunne, SJ, Searles, DJ and Vonnagyfelsobuki, EI (1987) Abinitio Model of the Raman-Spectrum of Li-3+ - Breathe Mode Frequencies. Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy, 43 5: 699-701. doi:10.1016/0584-8539(87)80154-X 48   20 0
Searles, DJ and Vonnagyfelsobuki, EI (1991) Abinitio Potential-Energy Surface of Lih2+ and its Analytical Representation. Physical Review a, 43 7: 3365-3372. doi:10.1103/PhysRevA.43.3365 43   30 Cited 23 times in Scopus23 0
Wang, F, Searles, DJ and Vonnagyfelsobuki, EI (1992) Abinitio Rotationally Resolved Infrared-Spectrum of K2Li+. Journal of Physical Chemistry, 96 15: 6158-6165. doi:10.1021/j100194a014 45   15 0
Searles, DJ, Dunne, SJ and Vonnagyfelsobuki, EI (1988) Abinitio Transition-Probabilities, Band Strengths and Lifetimes for the Lowest-Lying Vibrational-States of Li-3+. Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy, 44 10: 985-989. doi:10.1016/0584-8539(88)80217-4 50   12 0
Searles, DJ and Vonnagyfelsobuki, EI (1991) Abinitio Variational Calculations of the Vibrational Properties of Li-3+, Li2Na+, Lina2+, and Klina+. Journal of Chemical Physics, 95 2: 1107-1120. doi:10.1063/1.461140 49   26 0
Sun, 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 27   0 Cited 1 times in Scopus1 0
Searles, DJ and Vonnagyfelsobuki, EI (1992) A Fitting Program for Potential-Energy Surfaces of Bent Triatomic-Molecules. Computer Physics Communications, 67 3: 527-536. doi:10.1016/0010-4655(92)90057-6 49   15 0
Talaei, Zahra, Reid, James C. and Searles, Debra J. (2012) A local dissipation theorem. Journal of Chemical Physics, 137 21: 214110.1-214110.5. doi:10.1063/1.4768897 32   0 Cited 0 times in Scopus0 0
Ayton, G, Evans, DJ and Searles, DJ (2001) A local fluctuation theorem. Journal of Chemical Physics, 115 5: 2033-2037. doi:10.1063/1.1385158 16   31 Cited 30 times in Scopus30 0
Davie, 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: . doi:10.1088/0031-8949/89/04/048002 33   1 Cited 2 times in Scopus2 1
Evans, 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: 056120.1-056120.12. doi:10.1103/PhysRevE.71.056120 20   42 Cited 40 times in Scopus40 0
Reid, James C., Williams, Stephen R. and Searles, Debra J. (2010) Applying bi-directional Jarzynski methods to quasi-equilibrium states. Australian Journal of Chemistry, 63 3: 357-362. doi:10.1071/CH09458 29   1 Cited 1 times in Scopus1 0
Evans, 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: . doi:10.1063/1.3592531 35   5 Cited 7 times in Scopus7 0
Eggenberger, R, Gerber, S, Huber, H and Searles, D (1991) Basis Set Superposition Errors in Intermolecular Structures and Force-Constants. Chemical Physics Letters, 183 3-4: 223-226. doi:10.1016/0009-2614(91)80054-2 19   29 0
Frascoli, 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: . doi:10.1103/PhysRevE.75.066702 23   1 Cited 2 times in Scopus2 0
Muller, 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 17   14 Cited 12 times in Scopus12 0
Eggenberger, R, Gerber, S, Huber, H, Searles, D and Welker, M (1993) Calculation of Transport-Properties of Neon in the Liquid, Supercritical, and Gaseous State by Molecular-Dynamics Simulations Applying An Abinitio Pair Potential. Journal of Physical Chemistry, 97 9: 1980-1984. doi:10.1021/j100111a041 10   12 0
Eggenberger, R, Gerber, S, Huber, H, Searles, D and Welker, M (1992) Calculations of O-17 Nuclear-Quadrupole Coupling-Constants. Journal of Molecular Spectroscopy, 151 2: 474-481. doi:10.1016/0022-2852(92)90580-H 14   34 0
Sun, 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 51   5 Cited 5 times in Scopus5 0
Evans, DJ and Searles, DJ (1996) Causality, response theory, and the second law of thermodynamics. Physical Review E, 53 6: 5808-5815. doi:10.1103/PhysRevE.53.5808 18   48 0
Frascoli, 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: . doi:10.1103/PhysRevE.77.056217 17   3 Cited 3 times in Scopus3 0
Frascoli, 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: . doi:10.1103/PhysRevE.73.046206 28   9 Cited 10 times in Scopus10 0
Sun, 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 87   19 Cited 20 times in Scopus20 23
Evans, DJ, Searles, DJ, Hoover, WG, Hoover, CG, Holian, BL, Posch, HA and Morriss, GP (1998) Comment on "Modified nonequilibrium molecular dynamics for fluid flows with energy conservation" [J. Chem. Phys. 106, 5615 (1997)]. Journal of Chemical Physics, 108 10: 4351-4352. doi:10.1063/1.475843 9   18 0
Reid, 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: . doi:10.1063/1.3675847 44   3 Cited 3 times in Scopus3 0
Jin, Hui, Wang, L., 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 45   0 Cited 0 times in Scopus0 0
Michel, Guillaume and Searles, Debra J. (2012) Contribution of the stochastic forces to the fluctuation theorem. Physical Review E, 85 4: . doi:10.1103/PhysRevE.85.042102 38 11 1 Cited 1 times in Scopus1 1
Williams, 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 56   10 Cited 9 times in Scopus9 0
Reid, James C., Cunning, Benjamin V. and Searles, Debra J. (2010) Different approaches for evaluating exponentially weighted nonequilibrium relations. Journal of Chemical Physics, 133 15: . doi:10.1063/1.3486196 19   4 Cited 5 times in Scopus5 0
Kirchner, B, Searles, DJ, Dyson, AJ, Vogt, PS and Huber, H (2000) Disproving the iceberg effect? A study of the deuteron quadrupole coupling constant of water in a mixture with dimethyl sulfoxide via computer simulations. Journal of the American Chemical Society, 122 22: 5379-5383. doi:10.1021/ja994526z 18   23 Cited 23 times in Scopus23 0
Evans, Denis J., Searles, Debra J. and Williams, Stephen R. (2009) Dissipation and the relaxation to equilibrium. Journal of Statistical Mechanics-Theory and Experiment, 7: P07029.1-P07029.11. doi:10.1088/1742-5468/2009/07/P07029 18   17 Cited 10 times in Scopus10 0
Travis, 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: . doi:10.1063/1.2363380 24   10 Cited 10 times in Scopus10 0
Silvester, 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 17   5 Cited 4 times in Scopus4 0
Jepps, 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 48   5 Cited 5 times in Scopus5 0
Muller, MG, Kirchner, B, Vogt, PS, Huber, H and Searles, DJ (2001) Electric field gradients are highly pair-additive. Chemical Physics Letters, 346 1-2: 160-162. doi:10.1016/S0009-2614(01)00949-6 10   6 Cited 6 times in Scopus6 0
Liao, 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 6256.1-6256.7. doi:10.1038/srep06256 49   1 Cited 1 times in Scopus1 0
Sun, 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 15   0 Cited 0 times in Scopus0 0
Searles, DJ and Evans, DJ (2000) Ensemble dependence of the transient fluctuation theorem. Journal of Chemical Physics, 113 9: 3503-3509. doi:10.1063/1.1287424 17   56 Cited 56 times in Scopus56 0
Evans, DJ and Searles, DJ (1994) Equilibrium Microstates Which Generate 2Nd Law Violating Steady-States. Physical Review E, 50 2: 1645-1648. doi:10.1103/PhysRevE.50.1645 22   396 Cited 386 times in Scopus386 0
Wang, GM, Sevick, EM, Mittag, E, Searles, DJ and Evans, DJ (2002) Experimental demonstration of violations of the second law of thermodynamics for small systems and short time scales. Physical Review Letters, 89 5: . doi:10.1103/PhysRevLett.89.050601 31   430 21
Reid, James C., Williams, Stephen R., Searles, Debra J., Rondoni, Lamberto and Evans, Denis J. (2013). Fluctuation relations and the foundations of statistical thermodynamics: a deterministic approach and numerical demonstration. In Rainer Klages, Wolfram Just and Christopher Jarzynski (Ed.), Nonequilibrium statistical physics of small systems: fluctuation relations and beyond (pp. 57-82) Weinheim, Germany: Wiley-VCH Verlag. doi:10.1002/9783527658701.ch2 43   Cited 0 times in Scopus0 0
Carberry, 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: 140601-1. doi:10.1103/PhysRevLett.92.140601 19   137 Cited 114 times in Scopus114 0
Searles, DJ and Evans, DJ (2004) Fluctuations relations for nonequilibrium systems. Australian Journal of Chemistry, 57 12: 1119-1123. doi:10.1071/CH04115 14   24 Cited 24 times in Scopus24 0
Evans, DJ, Searles, DJ and Mittag, E (2001) Fluctuation theorem for Hamiltonian systems: Le Chatelier's principle. Physical Review E, 63 5: . doi:10.1103/PhysRevE.63.051105 19   25 0
Searles, DJ and Evans, DJ (2001) Fluctuation theorem for heat flow. International Journal of Thermophysics, 22 1: 123-134. doi:10.1023/A:1006759703505 14   14 Cited 13 times in Scopus13 0
Searles, D. J. and Evans, D. J. (1999) Fluctuation theorem for stochastic systems. Physical Review E, 60 1: 159-164. doi:10.1103/PhysRevE.60.159 38   54 0

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