Associate Professor Debra Bernhardt
B Science, M Medical Science, D Education, PhD
Associate Professor, School of Biomolecular and Physical Sciences
Contact details for Associate Professor Debra Bernhardt
Research Expertise
- Calculation of liquid properties
- Study of nonequilibrium liquids via statistical mechanics; nonequilibrium molecular dynamics; dynamical systems theory; chaos theory
- The fluctuation theorem
- Simulation of fluids in nanoporous and microporous materials
- Development of algorithms for molecular dynamics simulations
- Combining molecular dynamics simulations with quantum mechanical calculations to determine properties of liquids
Current Teaching Areas
- 1001SCE Chemistry 1A
- 3141SCE Computational Quantum Chemistry
- 6177SCE Structure
- 6179SCE Physical Chemistry
Publications
Books
1. Debra J. Searles and Ellak I. von Nagy-Felsobuki, "Ab initio Variational Calculations of Molecular Vibrational-Rotational Spectra", Lecture Notes in Chemistry, Springer-Verlag, Heidelberg, (December, 1993) 186 pages.
Reviews/Chapters
2. Debra J. Searles and Ellak I. von Nagy-Felsobuki, "Ab initio calculations of vibrational band origins", Vibrational Spectra and Structure, 19, Editor: J. R. Durig, Elsevier, Amsterdam, Chapter 4, 151-213 (1991).
3. Debra J. Searles and Hanspeter Huber, "Accurate determination of nuclear quadrupole coupling constants and other NMR parameters in liquids from the combination of molecular dynamics simulations and ab initio calculations", Encyclopedia of Nuclear Magnetic Resonance: A Supplement, Editors: David M. Grant and Robin K. Harris, John Wiley & Sons, Ltd, Chichester, 9, 215-226 (2002).
4. Denis J. Evans and Debra J. Searles, "The Fluctuation Theorem", Advances in Physics, 51, 1529 - 1585 (2002).
5. Debra J. Searles and Hanspeter Huber, "Molecular dynamics and NMR parameter calculations", Quantum Chemical Calculation of Magnetic Resonance Properties, Editors: M. Kaupp, M. Bühl, V. G. Malkin, John Willey & Sons, (2004).
6. Debra J. Searles and Hanspeter Huber, "Ground state properties of rare gas fluids and their microscopic foundations" Electronic Excitations in Liquefied Rare Gases, Editors: W. F. Schmidt and E. Illenberger, American Scientific Publications, (2005).
7. B. D. Todd and Debra J. Searles, "Simulation of Liquids" Specialist Periodic Reports of the RSC: Chemical modelling applications and theory, Vol. 4, Editor: A. Hinchliffe, Royal Society of Chemistry, (2006).
Refereed Papers
8. Simon J. Dunne, Debra J. Searles and Ellak I. von Nagy-Felsobuki, "Ab initio model of the Raman spectrum of Li3+: Breathe mode frequencies", Spectrochimica Acta, 43A, 699-701 (1987).
9. Debra J. Searles, Simon J. Dunne and Ellak I. von Nagy-Felsobuki, "Potential energy surface and vibrational band origins of the triatomic lithium cation", Spectrochimica Acta, 44A, 505-515 (1988).
10. Debra J. Searles, Simon J. Dunne and Ellak I. von Nagy-Felsobuki, "Ab initio transition probabilities, band strengths and lifetimes of the lowest-lying vibrational states of Li3+", Spectrochimica Acta, 44A, 985-989 (1988).
11. Debra J. Searles and Ellak I. von Nagy-Felsobuki, "Numerical experiments in quantum physics: Finite-element method", American Journal of Physics, 56, 444-448 (1988).
12. Debra J. Searles and Ellak I. von Nagy-Felsobuki, "Vibrational band origins of 7Li26Li+ and 6Li27Li+", Australian Journal of Chemistry, 42, 737-739 (1989).
13. Debra J. Searles and Ellak I. von Nagy-Felsobuki, "Ab initio variational calculations of the vibrational properties of Li3+, Li2Na+, LiNa2+ and KLiNa+", Journal of Chemical Physics, 95, 1107-1120 (1991).
14. Debra J. Searles and Ellak I. von Nagy-Felsobuki, "Ab initio potential-energy surface of LiH2+ and its analytical representation", Physical Review A, 43, 3365-3372 (1991).
15. Rolf Eggenberger, Stefan Gerber, Hanspeter Huber and Debra Searles, "Basis set superposition errors in intermolecular structures and force constants", Chemical Physics Letters, 183, 223-226 (1991).
16. Rolf Eggenberger, Stefan Gerber, Hanspeter Huber and Debra Searles, "Ab initio calculation of the second virial coefficient of neon and the potential energy curve of Ne2", Chemical Physics, 156, 395-401 (1991).
17. Debra J. Searles and Ellak I. von Nagy-Felsobuki, "A fitting program for potential energy surfaces of bent triatomic molecules", Computer Physics Communications, 67, 527-536 (1992).
18. Feng Wang, Debra J. Searles and Ellak I. von Nagy-Felsobuki, "Variational calculations of rotationally resolved infrared properties of Li2Na+, LiNa2+ and KLiNa+", Journal of Molecular Structure, 272, 73-93 (1992).
19. Feng Wang, Debra J. Searles and Ellak I. von Nagy-Felsobuki, "SVD analysis in fitting property surfaces", Journal of the Chinese Chemical Society, 39, 339-341 (1992).
20. Rolf Eggenberger, Stefan Gerber, Hanspeter Huber and Debra Searles, Comment on "Møller-Plesset Perturbative ab initio calculations of the Ne2 Potential", Journal of Physical Chemistry, 96, 6104 (1992).
21. Feng Wang, Debra J. Searles and Ellak I. von Nagy-Felsobuki, "Ab initio rotationally resolved infrared spectrum of K2Li+", Journal of Physical Chemistry, 96, 6158-6165 (1992).
22. Rolf Eggenberger, Stefan Gerber, Hanspeter Huber, Debra Searles and Marc Welker, "Ab initio calculation of the shear viscosity of neon in the liquid and hypercritical state over a wide pressure and temperature range", Chemical Physics, 164, 321-329 (1992).
23. Rolf Eggenberger, Stefan Gerber, Hanspeter Huber, Debra Searles and Marc Welker, "Ab initio calculation of the thermal conductivity of neon in the liquid and hypercritical state over a wide pressure range", Molecular Physics, 76, 1213-1219 (1992).
24. Rolf Eggenberger, Stefan Gerber, Hanspeter Huber, Debra Searles and Marc Welker, "Calculations of 17O nuclear quadrupole coupling constants", Journal of Molecular Spectroscopy, 151, 474-481 (1992).
25. Rolf Eggenberger, Stefan Gerber, Hanspeter Huber, Debra Searles and Marc Welker, "Ab initio calculation of the deuterium quadrupole coupling in liquid water", Journal of Chemical Physics, 97, 5898-5904 (1992).
26. Rolf Eggenberger, Stefan Gerber, Hanspeter Huber, Debra Searles and Marc Welker, "Calculation of transport properties of neon in the liquid, supercritical and gaseous state by molecular dynamics simulations applying an ab initio pair potential", Journal of Physical Chemistry, 97, 1980-1984 (1993).
27. Rolf Eggenberger, Stefan Gerber, Hanspeter Huber, Debra Searles and Marc Welker, "The use of molecular dynamics simulations with ab initio SCF calculations for the determination of the oxygen-17 quadrupole coupling constant in liquid water", Molecular Physics, 80, 1177-1182 (1993).
28. Rolf Eggenberger, Stefan Gerber, Hanspeter Huber, Debra Searles and Marc Welker, "Thermodynamical and structural properties of neon in the liquid and supercritical states obtained from ab initio calculations and molecular dynamics simulations", Journal of Chemical Physics, 99, 9163-9169 (1993).
29. Rolf Eggenberger, Stefan Gerber, Hanspeter Huber, Debra Searles and Marc Welker, "Use of molecular dynamics simulations with ab initio SCF calculations for the determination of the deuterium quadrupole coupling constant in liquid water and bond lengths in ice", Journal of Computational Chemistry, 14, 1553-1560 (1993).
30. Denis J. Evans and Debra J. Searles, "Equilibrium microstates which generate second law violating steady states", Physical Review E, 50, 1645-1648 (1994).
31. Denis J. Evans and Debra J. Searles, "Steady sates, invariant measures and response theory", Physical Review E, 52, 5839, (1995).
32. Debra J. Searles and Denis J. Evans, "On the lifetimes of antisteady states", Australian Journal of Physics, 49, 39 (1996).
33. Denis J. Evans and Debra J. Searles, "Causality, response theory and the Second Law of Thermodynamics", Physical Review E, 53, 5808 (1996).
34. D. J. Evans and D. J. Searles, "Causality and Response Theory", Proceedings of 1st Tohwa University Statistical Physics Meeting 1995, Butsusei Kenkyu, 66, 452 (1996).
35. Debra J. Searles, Denis J. Evans and Dennis J. Isbister, "The number dependence of the maximum Lyapunov exponent", Physica A, 240, 96-104 (1997).
36. Dennis J. Isbister, Debra J. Searles and Denis J. Evans, "Symplectic properties of algorithms and simulation methods", Physica A, 240, 105-114 (1997).
37. Debra J. Searles, Dennis J. Isbister and Denis J. Evans, "Nonequilibrium Molecular Dynamics Integrators Using Maple", Mathematics and Computers in Simulation: Non-Standard Applications of Computer Science, 45, 147-162 (1998).
38. Denis J. Evans, Debra J. Searles, Wm. G. Hoover, C. G. Hoover, B. L. Holian, H. A. Posch and G. P. Morriss, Comment on: "Modified nonequilibrium molecular dynamics for fluid flows with energy conservation", Journal of Chemical Physics, 108, 4351-4352 (1998).
39. Debra J. Searles, Denis J. Evans, Howard J. M. Hanley and Sohail Murad, "Simulations of the Thermal Conductivity in the Vicinity of the Critical Point", Molecular Simulation, 20, 385-395 (1998).
40. Karl P. Travis, Debra J. Searles and Denis J. Evans, "Strain-rate Dependent Properties of a Simple Fluid", Molecular Physics, 95, 195-202 (1998).
41. Debra J. Searles, Denis J. Evans and Dennis J. Isbister, "The Conjugate Pairing Rule for Non-Hamiltonian Systems", Chaos: An Interdisciplinary Journal of Nonlinear Science, 8, 337-349 (1998).
42. Karl P. Travis, Debra J. Searles and Denis J. Evans, "On the wavevector dependent shear viscosity of a simple fluid", Molecular Physics, 97, 415-422 (1999).
43. Fei Zhang, Debra J. Searles, Denis J. Evans, Jan S. den Toom Hansen, and Dennis J. Isbister, "Kinetic energy conserving integrators for Gaussian thermostatted Sllod", Journal of Chemical Physics, 111, 18-26 (1999).
44. Debra J. Searles and Denis J. Evans, "The fluctuation theorem for stochastic systems", Physical Review E, 60, 159-164 (1999).
45. Debra J. Searles and Denis J. Evans, "The fluctuation theorem and Green-Kubo relations", Journal of Chemical Physics, 112, 9727-9735 (2000).
46. Barbara Kirchner, Debra J. Searles, Anthony J. Dyson, Patrick S. Vogt and Hanspeter Huber, "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, 5379-5383 (2000).
47. Debra J. Searles and Denis J. Evans, "Ensemble dependence of the transient fluctuation theorem", Journal of Chemical Physics, 113, 3503-3509 (2000).
48. Debra J. Searles, Gary Ayton and Denis J. Evans, "Generalised fluctuation formula", Proceedings of the 3rd Tohwa University International Conference of Statistical Physics, Nov 8-12 1999, AIP Conference Series, 519, 271-280, (2000).
49. Denis J. Evans, E. G. D. Cohen, Debra J. Searles and Federico Bonetto, "Note on the Kaplan-Yorke dimension and linear transport coefficients", Journal of Statistical Physics, 101, 17-34, (2000).
50. Debra J. Searles and Denis J. Evans, "A fluctuation theorem for heat flow", International Journal of Thermophysics, 22, 123-134 (2001).
51. Gary Ayton, Denis J. Evans and Debra J. Searles, "A local fluctuation theorem", Journal of Chemical Physics, 115, 2033-2037 (2001).
52. Denis J. Evans, Debra J. Searles and Emil Mittag, "Fluctuation Theorem for Hamiltonian Systems - Le Chatelier's Principle", Physical Review E, 63, 051105(4) (2001).
53. Markus G. Müller, Barbara Kirchner, Patrick S. Vogt, Hanspeter Huber and Debra J. Searles, "Electric field gradients are highly pair-additive", Chemical Physics Letters, 346, 160-162 (2001).
54. Hanspeter Huber, Barbara Kirchner and Debra J. Searles, "Is there an iceberg effect in the water/DMSO mixture? Some information from computational chemistry", Journal of Molecular Liquids, 98-99, 71-77 (2002).
55. Emil Mittag, Debra J. Searles and Denis J. Evans, "Isobaric-isothermal Fluctuation Theorem", Journal of Chemical Physics, 116, 6879-6879 (2002).
56. G. M. Wang, E. M. Sevick, Emil Mittag, Debra J. Searles and Denis J. Evans, "Experimental demonstration of violations of the Second Law of Thermodynamics", Physical Review Letters, 89, 050601 (2002).
57. Owen G. Jepps, Suresh K. Bhatia and Debra J. Searles, "Wall mediated transport in confined spaces: Exact theory", Physical Review Letters, 91, 126102/1-126102/4 (2003).
58. Edme H. Hardy, Markus G. Müller, Patrick S. Vogt, Christoph Brätschi, Barbara Kirchner, Hanspeter Huber and Debra J. Searles, "How approximate is the experimental evaluation of quadrupole coupling constants in liquids? A novel computational study", Journal of Chemical Physics, 119 6184-6193 (2003). Also selected for the September 15, 2003 issue of the Virtual Journal of Biological Physics Research: an edited compilation of links to articles from participating publishers. See www.vjbio.org
59. Owen Jepps, Denis J. Evans and Debra J. Searles, "The fluctuation theorem and Lyapunov weights", Physica D, 187, 326-337 (2004).
60. Owen G. Jepps, Suresh K. Bhatia and Debra J. Searles, "Modeling diffusion transport in slit pores", Journal of Chemical Physics, 120, 5396-5406 (2004).
61. D. M. Carberry, J. C. Reid, G. M. Wang, E. M. Sevick, Debra J. Searles and Denis J. Evans, "Fluctuations and irreversibility: An experimental demonstration of a Second Law-like theorem", Physical Review Letters, 92, 140601/1-4 (2004).
62. Markus G. Müller, Edme H. Hardy, Patrick S. Vogt, Christoph Brätschi, Barbara Kirchner, Hanspeter Huber and Debra J. Searles, "Calculation of the deuteron quadrupole relaxation rate in a mixture of water and dimethyl sulfoxide", Journal of the American Chemical Society, 126, 4704-4710 (2004).
63. J. C. Reid, D. C. Carberry, G. M. Wang, E. M. Sevick, Debra J. Searles and Denis J. Evans, "Reversibility in nonequilibrium trajectories of an optically trapped particle", Physical Review E, 70, 016111/1-9 (2004).
64. Debra J. Searles and Denis J. Evans, "Fluctuation relations for nonequilibrium systems", Australian Journal of Chemistry, 57, 1119-1123 (2004).
65. Stephen R. Williams, Debra J. Searles and Denis J. Evans, "Thermostat invariance of the transient fluctuation theorem", Physical Review E, 70, 066113/1-6 (2004).
66. Denis J. Evans, Debra J. Searles and Lamberto Rondoni, "On the application of the Gallavotti-Cohen Fluctuation Relation to thermostatted steady states near equilibrium", Physical Review E, 71, 056120/1-13 (2005)
67. Joanne N. Bright, Denis J. Evans and Debra J. Searles, "New observations regarding deterministic, time reversible thermostats and Gauss's principle of least constraint", Journal of Chemical Physics, 122, 194106/1-8, (2005).
68. Owen G. Jepps, Suresh K. Bhatia and Debra J. Searles, "Effects of the juxtaposition of carbonaceous slit-pores on the overall transport behaviour of adsorbed fluids", Langmuir, 21, 229-239 (2005).
69. Mansoor Namazian, Forogh Kalantary-Fotooh, Mohammad R. Noorbala, Debra J. Searles and Michelle L. Coote "Møller-Plesset perturbation theory calculations of the pKa values for a range of carboxylic acids ", Journal of Molecular Structure: THEOCHEM, 758, 275-278 (2006).
70. Carlo Paneni, Debra J. Searles and Lamberto Rondoni "Temporal asymmetry of fluctuations in nonequilibrium steady states", Journal of Chemical Physics, 124, 114109/1-8, (2006).
71. Federico Frascoli, Debra J. Searles and B. D. Todd "Chaotic properties of planar elongational flows and planar shear flows: Lyapunov exponents, conjugate-pairing rule and phase space contraction", Physical Review E, 73, 046206/1-12 (2006).
72. Stephen R. Williams, Debra J. Searles and Denis J. Evans, "Numerical study of the steady state fluctuation relations far from equilibrium", Journal of Chemical Physics, 124, 194102/1-9 (2006).
73. Karl P. Travis and Debra J. Searles, "Effect of solvation and confinement on the trans-gauche isomerisation reaction in n-butane", Journal of Chemical Physics, 125, 164501/1-15 (2006).
74. Nicole C. Silvester, G. R. Bushell, Debra J. Searles and Christopher L. Brown, "Effect of terminal amino acids on the stability and specificity of PNA/DNA hybridisation", in press Organic and Biomolecular Chemistry (January 2007), DOI: 10.1039/b615567G.
75. Stephen R. Williams, Debra J. Searles and Denis J. Evans, "Deterministic Derivation of NonEquilibrium Free Energy Theorems for Natural Isothermal Isobaric Systems", in press Molecular Physics, (February 2007), also available at Los Alamos National Laboratory e-Print archive, cond-mat/0611541.
76. Christoph Brätschi, Hanspeter Huber and Debra J. Searles, "Non-Hamiltonian molecular dynamics implementation of the Gibbs ensemble method. II. Molecular liquid-vapor results for carbon dioxide", submitted, Journal of Chemical Physics (2006).
77. Debra J. Searles, Lamberto Rondoni and Denis J. Evans, "On The Steady State Fluctuation Relation for the Dissipation Function", submitted Journal of Statistical Physics (2006).
78. Denis J. Evans and Debra J. Searles, "On the Fluctuation Theorem for the Dissipation Function and the connection with Response Theory" submitted Physical Review Letters (2006).
79. Federico Frascoli, B. D. Todd and Debra J. Searles, "Boundary condition independence of molecular dynamics simulations of planar elongational flow", submitted Physical Review E (2007).
Full Refereed Conference Papers
80. Benjamin V. Cunning, Debra J. Searles and Suresh K. Bhatia, "Towards determining the interaction of fluids with nanostructured carbons", Proceedings of the 2006 International Conference on Nanoscience and Nanotechnology, Brisbane, Australia, Ed. C. Jagadish and G. Q. M. Lu, (IEEE, 2006), 689-692.
81. Carlo Paneni, Debra J. Searles and Lamberto Rondoni, "Identification of asymmetric current fluctuations in small systems", Proceedings of the 2006 International Conference on Nanoscience and Nanotechnology, Brisbane, Australia, Ed. C. Jagadish and G. Q. M. Lu, (IEEE, 2006), 697-700.
Other Major Publications
Editor of Conference Proceedings
82. Abstracts of World Chemistry Congress, Ed. Debra J. Bernhardt, (2001), approximately 1,050 abstracts; 677 pages.
83. Abstracts of the 1st Australian-Italian Conference on Statistical Physics, Edited by Debra J. Searles and Sarah J. Brookes, Griffith University, Australia, February 2006, 27 pages.