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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 56   36 Cited 23 times in Scopus23 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 53   64 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 65   9 Cited 5 times in Scopus5 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 65   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 50   20 Cited 12 times in Scopus12 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 46   30 Cited 24 times in Scopus24 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 46   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 53   12 Cited 6 times in Scopus6 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 50   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 35   2 Cited 2 times in Scopus2 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 50   15 Cited 10 times in Scopus10 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 35   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 18   32 Cited 31 times in Scopus31 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 73   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 25 3 43 Cited 48 times in Scopus48 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 32   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 38   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 21   29 Cited 20 times in Scopus20 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 26 3 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 19   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 13   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 Cited 30 times in Scopus30 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 55   9 Cited 6 times in Scopus6 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 22   49 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 20 3 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 32 3 10 Cited 11 times in Scopus11 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 114   28 Cited 26 times in Scopus26 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 10   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 45   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 64   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 40 17 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 57   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 20   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 19   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 23   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 26   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 18   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 52   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 12   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 75   2 Cited 2 times in Scopus2 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 21   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 58 times in Scopus58 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 28   402 Cited 396 times in Scopus396 3
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 40 2 445 23
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 49   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 25 4 139 Cited 115 times in Scopus115 0
Searles, DJ and Evans, DJ (2004) Fluctuations relations for nonequilibrium systems. Australian Journal of Chemistry, 57 12: 1119-1123. doi:10.1071/CH04115 15   26 Cited 26 times in Scopus26 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 21   26 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 15   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 39   54 0

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