Professor Debra Bernhardt is internationally recognised for her contributions to the development of nonequilibrium statistical mechanics and thermodynamics including far-from-equilibrium fluids and confined fluids. She is a Fellow of the Royal Australian Chemical Institute and Director of the AIBN Centre for Theoretical and Computational Molecular Science. Professor Bernhardt’s 20 years of research experience includes appointments at the University of Basel, Switzerland; the Australian National University; and Griffith University, where she was founding director of the Queensland Micro- and Nanotechnology Centre. Professor Bernhardt's research interests focus on the use of a range of theoretical and computational approaches to develop a fundamental understanding of the behaviour of matter, and application of these approaches to a wide range of problems including transport in nanopores, fluctuation phenomena, design of materials, gas separation, energy storage and conversion.
Professor Bernhardt has held a research appointment at the University of Basel in Switzerland. She strong international collaborations with researchers at Politecnico di Torino, Italy; The University of Sheffield, UK; University of Leipzig, Germany; and École Normale Supérieure, France.
Research:
Theoretical and computational molecular science: nonequilibrium systems, fluids and materials.
Professor Bernhardt has played a lead role in the development of the statistical mechanics of nonequilibrium fluids including the fluctuation theorems, that lead to many results including the fact that transport coefﬁcients are positive. Predictions from the theories developed have been validated using nonequilibrium molecular dynamics simulations and experiment and the work has had international impact. For example, her work with the Evans and Sevick groups at the Australian National University resulted in the theoretical development of a fluctuation theorem that could be experimentally veriﬁed. This result was verified using computer simulations and experiment, providing the ﬁrst experimental veriﬁcation of any fluctuation theorem (Phys Rev Lett, 2002) which has been cited 374 times (Thomson ISI) and was listed by the American Institute of Physics as one of 19 notable physics developments in 2002.
Since that time fluctuation theorems have become well established area of research and is applied in a wide range of fields.
Journal Article: Effect of defects and defect distribution on Li-diffusion and elastic properties of anti-perovskite Li3OCl solid electrolyte
Baktash, Ardeshir, Demir, Baris, Yuan, Qinghong and Searles, Debra J. (2021). Effect of defects and defect distribution on Li-diffusion and elastic properties of anti-perovskite Li3OCl solid electrolyte. Energy Storage Materials, 41, 614-622. doi: 10.1016/j.ensm.2021.06.039
Journal Article: Sc, Ge Co-doping NASICON boosts solid state sodium ion batteries performance
Ran, Lingbing, Baktash, Ardeshir, Li, Ming, Yin, Yu, Demir, Baris, Lin, Tongen, Li, Meng, Rana, Masud, Gentle, Ian, Wang, Lianzhou, Searles, Debra J. and Knibbe, Ruth (2021). Sc, Ge Co-doping NASICON boosts solid state sodium ion batteries performance. Energy Storage Materials, 40, 282-291. doi: 10.1016/j.ensm.2021.05.017
Journal Article: Carbon nitrides as cathode materials for aluminium ion Batteries
Debnath, Shaikat, Horscheck-Diaz, Marcos, Searles, Debra J. and Hankel, Marlies (2021). Carbon nitrides as cathode materials for aluminium ion Batteries. Carbon, 183, 546-559. doi: 10.1016/j.carbon.2021.07.041
Towards a molecular level understanding of flow-induced physical and chemical reactions
(2021–2023) Pawsey Centre for Extreme Scale Readiness
New frontiers for nonequilibrium systems
(2020–2024) ARC Australian Laureate Fellowships
(2020–2021) Foundation for Australia-Japan Studies
Computational Modelling of Transport in Solid-State Electrolytes
Doctor Philosophy
Identification of new clean energy storage systems using molecular simulations
Doctor Philosophy
Carbon based materials for aluminium ion batteries
Doctor Philosophy
Evans, Denis James, Searles, Debra Joy and Williams, Stephen Rodney (2016). Fundamentals of Classical Statistical Thermodynamics: Dissipation, Relaxation, and Fluctuation Theorems. Weinheim, Germany: Wiley-VCH.
Ab initio variational calculations of molecular vibrational-rotational spectra
Searles, Debra J. and von Nagy-Felsobuki, Ellak I. (1993). Ab initio variational calculations of molecular vibrational-rotational spectra. Berlin, Germany: Springer. doi: 10.1007/978-3-662-05561-8
Reid, James C., Brookes, Sarah J., Evans, Denis J. and Searles, Debra J. (2014). The dissipation function: its relationship to entropy production, theorems for nonequilibrium systems and observations on its extrema. Beyond the second law: entropy production and non-equilibrium systems. (pp. 31-47) edited by Roderick C. Dewar, Charles H. Lineweaver, Robert K. Niven and Klaus Regenauer-Lieb. Heidelberg, Germany: Springer. doi: 10.1007/978-3-642-40154-1_2
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. Nonequilibrium statistical physics of small systems: fluctuation relations and beyond. (pp. 57-82) edited by Rainer Klages, Wolfram Just and Christopher Jarzynski. Weinheim, Germany: Wiley-VCH Verlag. doi: 10.1002/9783527658701.ch2
Thermodynamics of small systems
Evans, Denis J., Williams, Stephen R. and Searles, Debra J. (2010). Thermodynamics of small systems. Nonlinear dynamics of nanosystems. (pp. 75-109) Weinheim, Germany: Wiley-VCH. doi: 10.1002/9783527629374.ch2
Baktash, Ardeshir, Demir, Baris, Yuan, Qinghong and Searles, Debra J. (2021). Effect of defects and defect distribution on Li-diffusion and elastic properties of anti-perovskite Li3OCl solid electrolyte. Energy Storage Materials, 41, 614-622. doi: 10.1016/j.ensm.2021.06.039
Sc, Ge Co-doping NASICON boosts solid state sodium ion batteries performance
Ran, Lingbing, Baktash, Ardeshir, Li, Ming, Yin, Yu, Demir, Baris, Lin, Tongen, Li, Meng, Rana, Masud, Gentle, Ian, Wang, Lianzhou, Searles, Debra J. and Knibbe, Ruth (2021). Sc, Ge Co-doping NASICON boosts solid state sodium ion batteries performance. Energy Storage Materials, 40, 282-291. doi: 10.1016/j.ensm.2021.05.017
Carbon nitrides as cathode materials for aluminium ion Batteries
Debnath, Shaikat, Horscheck-Diaz, Marcos, Searles, Debra J. and Hankel, Marlies (2021). Carbon nitrides as cathode materials for aluminium ion Batteries. Carbon, 183, 546-559. doi: 10.1016/j.carbon.2021.07.041
Bandgap engineering of two-dimensional C3N bilayers
Wei, Wenya, Yang, Siwei, Wang, Gang, Zhang, Teng, Pan, Wei, Cai, Zenghua, Yang, Yucheng, Zheng, Li, He, Peng, Wang, Lei, Baktash, Ardeshir, Zhang, Quanzhen, Liu, Liwei, Wang, Yeliang, Ding, Guqiao, Kang, Zhenhui, Yakobson, Boris I., Searles, Debra J. and Yuan, Qinghong (2021). Bandgap engineering of two-dimensional C3N bilayers. Nature Electronics, 4 (7), 486-494. doi: 10.1038/s41928-021-00602-z
Rathnayake, R. M. N. M., Duignan, Timothy T., Searles, Debra J. and Zhao, X. S. (2021). Exploring the effect of interlayer distance of expanded graphite for sodium ion storage using first principles calculations. Physical Chemistry Chemical Physics, 23 (4), 3063-3070. doi: 10.1039/d0cp06134d
Demir, Baris and Searles, Debra J. (2020). Investigation of the ionic liquid graphene electric double layer in supercapacitors using constant potential simulations. Nanomaterials, 10 (11) 2181, 2181-27. doi: 10.3390/nano10112181
Sulfur-based redox chemistry for electrochemical energy storage
Huang, Xia, Luo, Bin, Chen, Peng, Searles, Debra J., Wang, Dan and Wang, Lianzhou (2020). Sulfur-based redox chemistry for electrochemical energy storage. Coordination Chemistry Reviews, 422 213445, 213445. doi: 10.1016/j.ccr.2020.213445
Diffusion of lithium ions in lithium-argyrodite solid-state electrolytes
Baktash, Ardeshir, Reid, James C., Roman, Tanglaw and Searles, Debra J. (2020). Diffusion of lithium ions in lithium-argyrodite solid-state electrolytes. npj Computational Materials, 6 (1) 162. doi: 10.1038/s41524-020-00432-1
Melisande Fischer, Julia, Hunter, Michelle, Hankel, Marlies, Searles, Debra J., Parker, Amanda J. and Barnard, Amanda S. (2020). Accurate prediction of binding energies for two-dimensional catalytic materials using machine learning. ChemCatChem, 12 (20), 5109-5120. doi: 10.1002/cctc.202000536
Structural electrolytes based on epoxy resins and ionic liquids: a molecular-level investigation
Demir, Baris, Chan, Kit-ying and Searles, Debra J. (2020). Structural electrolytes based on epoxy resins and ionic liquids: a molecular-level investigation. Macromolecules, 53 (18) acs.macromol.0c00824, 7635-7649. doi: 10.1021/acs.macromol.0c00824
Potassium‐ion storage in cellulose derived hard carbon: the role of functional groups
Nanjundan, Ashok Kumar, Gaddam, Rohit Ranganathan, Niaei, Amir H. Farokh, Annamalai, Pratheep K., Dubal, Deepak P., Martin, Darren James, Yamauchi, Yusuke, Searles, Debra J. and Zhao, Xiu Song (2020). Potassium‐ion storage in cellulose derived hard carbon: the role of functional groups. Batteries and Supercaps, 3 (9) batt.202000116, 953-960. doi: 10.1002/batt.202000116
Design of two-dimensional carbon-nitride structures by tuning the nitrogen concentration
Bu, Saiyu, Yao, Nan, Hunter, Michelle A., Searles, Debra J. and Yuan, Qinghong (2020). Design of two-dimensional carbon-nitride structures by tuning the nitrogen concentration. npj Computational Materials, 6 (1) 128. doi: 10.1038/s41524-020-00393-5
Cover Feature: Potassium‐ion storage in cellulose‐derived hard carbon: the role of functional groups
Nanjundan, Ashok Kumar, Gaddam, Rohit Ranganathan, Farokh Niaei, Amir H., Annamalai, Pratheep K., Dubal, Deepak P., Martin, Darren James, Yamauchi, Yusuke, Searles, Debra J. and Zhao, Xiu Song (2020). Cover Feature: Potassium‐ion storage in cellulose‐derived hard carbon: the role of functional groups. Batteries and Supercaps, 3 (9) batt.202000183, 791-791. doi: 10.1002/batt.202000183
Radchenko, Alexei V., Chabane, Houssém, Demir, Baris, Searles, Debra J., Duchet-Rumeau, Jannick, Gérard, Jean-François, Baudoux, Jérôme and Livi, Sébastien (2020). New epoxy thermosets derived from a bisimidazolium ionic liquid monomer: an experimental and modeling investigation. ACS Sustainable Chemistry and Engineering, 8 (32) acssuschemeng.0c03832, 12208-12221. doi: 10.1021/acssuschemeng.0c03832
Debnath, Shaikat, Phan, Calvin, Searles, Debra J. and Hankel, Marlies (2020). Graphdiyne and hydrogen-substituted graphdiyne as potential cathode materials for high-capacity aluminum-ion batteries. ACS Applied Energy Materials, 3 (8) acsaem.0c00805, 7404-7415. doi: 10.1021/acsaem.0c00805
Low-fouling fluoropolymers for bioconjugation and in vivo tracking
Fu, Changkui, Demir, Baris, Alcantara, Sheilajen, Kumar, Vinod, Han, Felicity, Kelly, Hannah, Tan, Xiao, Yu, Ye, Xu, Weizhi, Zhao, Jiacheng, Zhang, Cheng, Peng, Hui, Boyer, Cyrille, Woodruff, Trent, Kent, Stephen, Searles, Debra and Whittaker, Andrew (2020). Low-fouling fluoropolymers for bioconjugation and in vivo tracking. Angewandte Chemie International Edition, 59 (12) ange.201914119, 4729-4735. doi: 10.1002/anie.201914119
Shaping the Future of solid-state electrolytes through computational modeling
Baktash, Ardeshir, Reid, James C., Yuan, Qinghong, Roman, Tanglaw and Searles, Debra J. (2020). Shaping the Future of solid-state electrolytes through computational modeling. Advanced Materials, 32 (18) 1908041, 1908041. doi: 10.1002/adma.201908041
Low‐fouling fluoropolymers for bioconjugation and in vivo tracking
Fu, Changkui, Demir, Baris, Alcantara, Sheilajen, Kumar, Vinod, Han, Felicity, Kelly, Hannah G., Tan, Xiao, Yu, Ye, Xu, Weizhi, Zhao, Jiacheng, Zhang, Cheng, Peng, Hui, Boyer, Cyrille, Woodruff, Trent M., Kent, Stephen J., Searles, Debra J. and Whittaker, Andrew K. (2020). Low‐fouling fluoropolymers for bioconjugation and in vivo tracking. Angewandte Chemie, 132 (12), 4759-4765. doi: 10.1002/ange.201914119
Xia, Wei, Hunter, Michelle A., Wang, Jiayu, Zhu, Guoxun, Warren, Sarah J., Zhao, Yingji, Bando, Yoshio, Searles, Debra J., Yamauchi, Yusuke and Tang, Jing (2020). Highly ordered macroporous dual-element-doped carbon from metal–organic frameworks for catalyzing oxygen reduction. Chemical Science, 11 (35), 9584-9592. doi: 10.1039/d0sc02518f
Hussain, Tanveer, Searles, Debra J. and Hankel, Marlies (2020). Insights into the trapping mechanism of light metals on C2N-h2D: Utilisation as an anode material for metal ion batteries. Carbon, 160, 125-132. doi: 10.1016/j.carbon.2019.12.063
Hussain, Tanveer, Farokh Niaei, Amir H., Searles, Debra J. and Hankel, Marlies (2019). Three-dimensional silicon carbide from siligraphene as a high capacity lithium ion battery anode material. The Journal of Physical Chemistry Part C, 123 (45) acs.jpcc.9b06151, 27295-27304. doi: 10.1021/acs.jpcc.9b06151
Hunter, Michelle A., Fischer, Julia M. T. A., Yuan, Qinghong, Hankel, Marlies and Searles, Debra J. (2019). Evaluating the catalytic efficiency of paired, single-atom catalysts for the oxygen reduction reaction. ACS Catalysis, 9 (9), 7660-7667. doi: 10.1021/acscatal.9b02178
Farokh Niaei, Amir H., Roman, Tanglaw, Hussain, Tanveer and Searles, Debra J. (2019). Computational study on the adsorption of sodium and calcium on edge-functionalized graphene nanoribbons. The Journal of Physical Chemistry C, 123 (24) acs.jpcc.9b02003, 14895-14908. doi: 10.1021/acs.jpcc.9b02003
Hu, Yuxiang, Debnath, Shaikat, Hu, Han, Luo, Bin, Zhu, Xiaobo, Wang, Songcan, Hankel, Marlies, Searles, Debra J. and Wang, Lianzhou (2019). Unlocking the potential of commercial carbon nanofibers as free-standing positive electrodes for flexible aluminum ion batteries. Journal of Materials Chemistry A, 7 (25), 15123-15130. doi: 10.1039/c9ta04085d
Doping Effects on the Performance of Paired Metal Catalysts for the Hydrogen Evolution Reaction
Hunter, Michelle A., Fischer, Julia M. T. A., Hankel, Marlies, Yuan, Qinghong and Searles, Debra J. (2019). Doping Effects on the Performance of Paired Metal Catalysts for the Hydrogen Evolution Reaction. Journal of Chemical Information and Modeling, 59 (5) acs.jcim.9b00179, 2242-2247. doi: 10.1021/acs.jcim.9b00179
Asadi, Fariba, Ejtemaei, Majid, Birkett, Greg, Searles, Debra J. and Nguyen, Anh V. (2019). The link between the kinetics of gas hydrate formation and surface ion distribution in the low salt concentration regime. Fuel, 240, 309-316. doi: 10.1016/j.fuel.2018.11.146
Farokh Niaei, Amir H., Hussain, Tanveer, Hankel, Marlies and Searles, Debra J. (2018). Hydrogenated defective graphene as an anode material for sodium and calcium ion batteries: a density functional theory study. Carbon, 136, 73-84. doi: 10.1016/j.carbon.2018.04.034
Zhang, Longzhou, Fischer, Julia Melisande Theresa Agatha, Jia, Yi, Yan, Xuecheng, Xu, Wei, Wang, Xiyang, Chen, Jun, Yang, Dongjiang, Liu, Hongwei, Zhuang, Linzhou, Hankel, Marlies, Searles, Debra J., Huang, Keke, Feng, Shouhua, Brown, Christopher L. and Yao, Xiangdong (2018). Coordination of atomic Co–Pt coupling species at carbon defects as active sites for oxygen reduction reaction. Journal of the American Chemical Society, 140 (34), 10757-10763. doi: 10.1021/jacs.8b04647
How Low Nucleation Density of Graphene on CuNi Alloy is Achieved
Liu, Yifan, Wu, Tianru, Yin, Yuling, Zhang, Xuefu, Yu, Qingkai, Searles, Debra J., Ding, Feng, Yuan, Qinghong and Xie, Xiaoming (2018). How Low Nucleation Density of Graphene on CuNi Alloy is Achieved. Advanced Science, 5 (6) 1700961, 1700961. doi: 10.1002/advs.201700961
Interaction of boron nitride nanotubes with aluminum: a computational study
Rohmann, Christoph, Yamakov, Vesselin I., Park, Cheol, Fay, Catharine, Hankel, Marlies and Searles, Debra J. (2018). Interaction of boron nitride nanotubes with aluminum: a computational study. The Journal of Physical Chemistry C, 122 (27), 15226-15240. doi: 10.1021/acs.jpcc.8b00774
Influence of Constraints within a Cyclic Polymer on Solution Properties
Hossain, Md. D., Reid, James C., Lu, Derong, Jia, Zhongfan, Searles, Debra J. and Monteiro, Michael J. (2017). Influence of Constraints within a Cyclic Polymer on Solution Properties. Biomacromolecules, 19 (2), 616-625. doi: 10.1021/acs.biomac.7b01690
Capacitance-enhanced sodium-ion storage in nitrogen-rich hard carbon
Gaddam, Rohit Ranganathan, Niaei, Amir H. Farokh, Hankel, Marlies, Searles, Debra J., Kumar, Nanjundan Ashok and Zhao, X. S. (2017). Capacitance-enhanced sodium-ion storage in nitrogen-rich hard carbon. Journal of Materials Chemistry A, 5 (42), 22186-22192. doi: 10.1039/C7TA06754B
Enhanced CO2 photocatalytic reduction on alkali-decorated graphitic carbon nitride
Sun, Zhuxing, Fischer, Julia Melisande Theresa Agatha, Li, Qian, Hu, Jing, Tang, Qijun, Wang, Haiqiang, Wu, Zhongbiao, Hankel, Marlies, Searles, Debra J. and Wang, Lianzhou (2017). Enhanced CO2 photocatalytic reduction on alkali-decorated graphitic carbon nitride. Applied Catalysis B-Environmental, 216, 146-155. doi: 10.1016/j.apcatb.2017.05.064
Hussain, Tanveer, Hankel, Marlies and Searles, Debra J. (2017). Improving sensing of sulfur-containing gas molecules with ZnO monolayers by implanting dopants and defects. Journal of Physical Chemistry C, 121 (44), 24365-24375. doi: 10.1021/acs.jpcc.7b04923
Ergodicity of non-hamiltonian equilibrium systems
Evans, Denis J., Williams, Stephen R., Rondoni, Lamberto and Searles, Debra J. (2017). Ergodicity of non-hamiltonian equilibrium systems. Computational Methods in Science and Technology, 23 (3), 175-184. doi: 10.12921/cmst.2016.0000068
Semiclathrate hydrates of methane + tetraalkylammonium hydroxides
Su, Yuan, Searles, Debra J. and Wang, Liguang (2017). Semiclathrate hydrates of methane + tetraalkylammonium hydroxides. Fuel, 203, 618-626. doi: 10.1016/j.fuel.2017.05.005
PFPE-Based Polymeric 19F MRI Agents: A New Class of Contrast Agents with Outstanding Sensitivity
Zhang, Cheng, Moonshi, Shehzahdi Shebbrin, Han, Yanxiao, Puttick, Simon, Peng, Hui, Magoling, Bryan John Abel, Reid, James C., Bernardi, Stefano, Searles, Debra J., Král, Petr and Whittaker, Andrew K. (2017). PFPE-Based Polymeric 19F MRI Agents: A New Class of Contrast Agents with Outstanding Sensitivity. Macromolecules, 50 (15), 5953-5963. doi: 10.1021/acs.macromol.7b01285
Hussain, Tanveer, Hankel, Marlies and Searles, Debra J. (2017). Graphenylene monolayers doped with alkali or alkaline earth metals: promising materials for clean energy storage. Journal of Physical Chemistry C, 121 (27), 14393-14400. doi: 10.1021/acs.jpcc.7b02191
Biphenylene and phagraphene as lithium ion battery anode materials
Ferguson, David, Searles, Debra J. and Hankel, Marlies (2017). Biphenylene and phagraphene as lithium ion battery anode materials. ACS Applied Materials & Interfaces, 9 (24), 20577-20584. doi: 10.1021/acsami.7b04170
Gasification of diosgenin solid waste for hydrogen production in supercritical water
Cao, Wen, Cao, Changqing, Guo, Liejin, Jin, Hui, Dargusch, Matthew, Bernhardt, Debra and Yao, Xiangdong (2017). Gasification of diosgenin solid waste for hydrogen production in supercritical water. International Journal of Hydrogen Energy, 42 (15), 9448-9457. doi: 10.1016/j.ijhydene.2017.03.115
Sodium-intercalated bulk graphdiyne as an anode material for rechargeable batteries
Farokh Niaei, Amir H., Hussain, Tanveer, Hankel, Marlies and Searles, Debra J. (2017). Sodium-intercalated bulk graphdiyne as an anode material for rechargeable batteries. Journal of Power Sources, 343, 354-363. doi: 10.1016/j.jpowsour.2017.01.027
Switched photocurrent on tin sulfide-based nanoplate photoelectrodes
Chen, Hongjun, Lyu, Miaoqiang, Zhang, Meng, Feron, Krishna, Searles, Debra J., Dargusch, Matthew, Yao, Xiangdong and Wang, Lianzhou (2017). Switched photocurrent on tin sulfide-based nanoplate photoelectrodes. ChemSusChem, 10 (4), 670-674. doi: 10.1002/cssc.201601603
Han, Kuk Nam, Bernardi, Stefano, Wang, Lianzhou and Searles, Debra J. (2017). Water Structure and Transport in Zeolites with Pores in One or Three Dimensions from Molecular Dynamics Simulations. Journal of Physical Chemistry C, 121 (1), 381-391. doi: 10.1021/acs.jpcc.6b10316
Hydrogen production from supercritical water gasification of chicken manure
Cao, Wen, Cao, Changqing, Guo, Liejin, Jin, Hui, Dargusch, Matthew, Bernhardt, Debra and Yao, Xiangdong (2016). Hydrogen production from supercritical water gasification of chicken manure. International Journal of Hydrogen Energy, 41 (48), 22722-22731. doi: 10.1016/j.ijhydene.2016.09.031
A derivation of the gibbs equation and the determination of change in gibbs entropy from calorimetry
Evans, Denis J., Searles, Debra J. and Williams, Stephen R. (2016). A derivation of the gibbs equation and the determination of change in gibbs entropy from calorimetry. Australian Journal of Chemistry, 69 (12), 1413-1419. doi: 10.1071/CH16447
Equilibrium binding energies from fluctuation theorems and force spectroscopy simulations
Hodges, Emma, Cooke, B. M., Sevick E.M., Searles, Debra J., Dunweg, B. and Prakash, J. Ravi (2016). Equilibrium binding energies from fluctuation theorems and force spectroscopy simulations. Soft Matter, 12 (48), 9803-9820. doi: 10.1039/C6SM02549H
Hussain, Tanveer, Hankel, Marlies and Searles, Debra J. (2016). Computational evaluation of lithium-functionalized carbon nitride (g-C6N8) monolayer as an efficient hydrogen storage material. Journal of Physical Chemistry C, 120 (44), 25180-25188. doi: 10.1021/acs.jpcc.6b06182
On typicality in nonequilibrium steady states
Evans, Denis J., Williams, Stephen R., Searles, Debra J. and Rondoni, Lamberto (2016). On typicality in nonequilibrium steady states. Journal of Statistical Physics, 164 (4), 842-857. doi: 10.1007/s10955-016-1563-3
Ion-responsive 19F MRI contrast agents for the detection of cancer cells
Zhang, Cheng, Moonshi, Shehzahdi Shebbrin, Peng, Hui, Puttick, Simon, Reid, James, Bernardi, Stefano, Bernhardt, Debra J. and Whittaker, Andrew K. (2016). Ion-responsive 19F MRI contrast agents for the detection of cancer cells. ACS Sensors, 1 (6), 757-765. doi: 10.1021/acssensors.6b00216
Effect of carbon chain length of organic salts on the thermodynamic stability of methane hydrate
Su, Yuan, Bernardi, Stefano, Searles, Debra J. and Wang, Liguang (2016). Effect of carbon chain length of organic salts on the thermodynamic stability of methane hydrate. Journal of Chemical and Engineering Data, 61 (5), 1952-1960. doi: 10.1021/acs.jced.6b00185
Hussain, Tanveer, Searles, Debra J. and Takahashi, Keisuke (2016). Reversible hydrogen uptake by BN and BC3 monolayers functionalized with small Fe clusters: a route to effective energy storage. Journal of Physical Chemistry A, 120 (12), 2009-2013. doi: 10.1021/acs.jpca.5b12739
Interaction of Al, Ti, and Cu atoms with boron nitride nanotubes: a computational investigation
Rohmann, Christoph, Sun, Qiao and Searles, Debra J. (2016). Interaction of Al, Ti, and Cu atoms with boron nitride nanotubes: a computational investigation. Journal of Physical Chemistry C, 120 (6), 3509-3518. doi: 10.1021/acs.jpcc.5b10698
Yang, Yannan, Bernardi, Stefano, Song, Hao, Zhang, Jun, Yu, Meihua, Reid, James C., Strounina, Ekaterina, Searles, Debra J. and Yu, Chengzhong (2016). Anion assisted synthesis of large pore hollow dendritic mesoporous organosilica nanoparticles: understanding the composition gradient. Chemistry of Materials, 28 (3), 704-707. doi: 10.1021/acs.chemmater.5b03963
Zhang, Cheng, Peng, Hui, Li, Wen, Liu, Lianxiao, Puttick, Simon, Reid, James, Bernardi, Stefano, Searles, Debra J., Zhang, Afang and Whittaker, Andrew K. (2016). Conformation transitions of thermoresponsive dendronized polymers across the lower critical solution temperature. Macromolecules, 49 (3), 900-908. doi: 10.1021/acs.macromol.5b02414
Lithium storage on carbon nitride, graphenylene and inorganic graphenylene
Hankel, Marlies and Searles, Debra J. (2016). Lithium storage on carbon nitride, graphenylene and inorganic graphenylene. Physical Chemistry Chemical Physics, 18 (21), 14205-14215. doi: 10.1039/c5cp07356a
Bernardi, Stefano and Searles, Debra J. (2016). Local response in nanopores. Molecular Simulation, 42 (6-7), 463-473. doi: 10.1080/08927022.2015.1049174
Computational Studies of the Interaction of Carbon Dioxide with Graphene-Supported Titanium Dioxide
Fischer, Julia M.T.A., Hankel, Marlies and Searles, Debra J. (2015). Computational Studies of the Interaction of Carbon Dioxide with Graphene-Supported Titanium Dioxide. Journal of Physical Chemistry C, 119 (52), 29044-29051. doi: 10.1021/acs.jpcc.5b10692
Ye, Delai, Zeng, Guang, Nogita, Kazuhiro, Ozawa, Kiyoshi, Hankel, Marlies, Searles, Debra J and Wang, Lianzhou (2015). Understanding the Origin of Li2MnO3 Activation in Li-Rich Cathode Materials for Lithium-Ion Batteries. Advanced Functional Materials, 25 (48), 7488-7496. doi: 10.1002/adfm.201503276
Lithium and sodium storage on graphitic carbon nitride
Hankel, Marlies, Ye, Delai, Wang, Lianzhou and Searles, Debra J. (2015). Lithium and sodium storage on graphitic carbon nitride. Journal of Physical Chemistry C, 119 (38), 21921-21927. doi: 10.1021/acs.jpcc.5b07572
Han, Kuk Nam, Bernardi, Stefano, Wang, Lianzhou and Searles, Debra J. (2015). Water diffusion in zeolite membranes: molecular dynamics studies on effects of water loading and thermostat. Journal of Membrane Science, 495, 322-333. doi: 10.1016/j.memsci.2015.08.033
Zhang, Cheng, Peng, Hui, Puttick, Simon, Reid, James, Bernardi, Stefano, Searles, Debra J. and Whittaker, Andrew K. (2015). Conformation of Hydrophobically Modified Thermoresponsive Poly(OEGMA-co-TFEA) across the LCST Revealed by NMR and Molecular Dynamics Studies. Macromolecules, 48 (10), 3310-3317. doi: 10.1021/acs.macromol.5b00641
System size effects on calculation of the viscosity of extended molecules
Bernardi, Stefano, Brookes, Sarah J. and Searles, Debra J. (2015). System size effects on calculation of the viscosity of extended molecules. Chemical Engineering Science, 121, 236-244. doi: 10.1016/j.ces.2014.08.040
Sieving of H2 and D2 through end-to-end nanotubes
Dasgupta, Devagnik, Searles, Debra J., Rondoni, Lamberto and Bernardi, Stefano (2014). Sieving of H2 and D2 through end-to-end nanotubes. Communications in Theoretical Physics, 62 (4), 541-549. doi: 10.1088/0253-6102/62/4/11
Electronic coupling and catalytic effect on H 2 evolution of MoS 2 /graphene nanocatalyst
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 (1) 6256, 6256.1-6256.7. doi: 10.1038/srep06256
A computational study of carbon dioxide adsorption on solid boron
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
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
Applicability of optimal protocols and the Jarzynski equality
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) 048002, 048002. doi: 10.1088/0031-8949/89/04/048002
Carbon dioxide capture and gas separation on B80 fullerene
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
Jin, Hui, Wang, Lianzhou, 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
Williams, Stephen R., Searles, Debra J. and Evans, Denis J. (2014). On the relationship between dissipation and the rate of spontaneous entropy production from linear irreversible thermodynamics. Molecular Simulation, 40 (1-3), 208-217. doi: 10.1080/08927022.2013.843175
Origin of the visible light absorption of boron/nitrogen Co-doped anatase TiO2
Sun, Chenghua and Searles, Debra J. (2013). Origin of the visible light absorption of boron/nitrogen Co-doped anatase TiO2. Journal of Physical Chemistry C, 117 (50), 26454-26459. doi: 10.1021/jp408858u
Local fluctuation theorem for large systems
Michel, Guillaume and Searles, Debra J. (2013). Local fluctuation theorem for large systems. Physical Review Letters, 110 (26) 260602. doi: 10.1103/PhysRevLett.110.260602
Charge-controlled switchable CO2 capture on boron nitride nanomaterials
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
Time reversibility, correlation decay and the steady state fluctuation relation for dissipation
Searles, Debra J., Johnston, Barbara M., Evans, Denis J. and Rondoni, Lamberto (2013). Time reversibility, correlation decay and the steady state fluctuation relation for dissipation. Entropy, 15 (5), 1503-1515. doi: 10.3390/e15051503
Free energy calculations with reduced potential cutoff radii
Davie, Stuart J., Reid, James C. and Searles, Debra J. (2013). Free energy calculations with reduced potential cutoff radii. Journal of Chemical Theory and Computation, 9 (4), 2083-2089. doi: 10.1021/ct300953u
Graphyne and graphdiyne: versatile catalysts for dehydrogenation of light metal complex hydrides
Yu, Huize, Du, Aijun, Song, Y. and Searles, Debra J. (2013). Graphyne and graphdiyne: versatile catalysts for dehydrogenation of light metal complex hydrides. Journal of Physical Chemistry C, 117 (42), 21643-21650. doi: 10.1021/jp406081v
Talaei, Zahra, Reid, James C. and Searles, Debra J. (2012). A local dissipation theorem. Journal of Chemical Physics, 137 (21) 214110, 214110.1-214110.5. doi: 10.1063/1.4768897
Lithium storage on graphdiyne predicted by DFT calculations
Sun, Chenghua and Searles, Debra J. (2012). Lithium storage on graphdiyne predicted by DFT calculations. Journal of Physical Chemistry C, 116 (50), 26222-26226. doi: 10.1021/jp309638z
Response theory for confined systems
Bernardi, Stefano, Brookes, Sarah J., Searles, Debra J. and Evans, Denis J. (2012). Response theory for confined systems. Journal of Chemical Physics, 137 (7) 074114, 074114.1-074114.7. doi: 10.1063/1.4746121
Davie, Stuart J., Reid, James C. and Searles, Debra J. (2012). The free energy of expansion and contraction: treatment of arbitrary systems using the Jarzynski equality. Journal of Chemical Physics, 136 (17) 174111 doi: 10.1063/1.4707348
Contribution of the stochastic forces to the fluctuation theorem
Michel, Guillaume and Searles, Debra J. (2012). Contribution of the stochastic forces to the fluctuation theorem. Physical Review E, 85 (4) 042102 doi: 10.1103/PhysRevE.85.042102
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) 021101 doi: 10.1063/1.3675847
Fine tuning the teaching methods used for second year university mathematics
Lim, L. L., Thiel, D. V. and Searles, Debra J. (2012). Fine tuning the teaching methods used for second year university mathematics. International Journal of Mathematical Education in Science and Technology, 43 (1), 1-9. doi: 10.1080/0020739X.2011.582171
Nonequilibrium umbrella sampling and the functional crooks fluctuation theorem
Williams, Stephen R., Evans, Denis J. and Searles, Debra J. (2011). Nonequilibrium umbrella sampling and the functional crooks fluctuation theorem. Journal of Statistical Physics, 145 (4), 831-840. doi: 10.1007/s10955-011-0281-0
On the entropy of relaxing deterministic systems
Evans, Denis J., Williams, Stephen R. and Searles, Debra J. (2011). On the entropy of relaxing deterministic systems. Journal of Chemical Physics, 135 (19) 194107 doi: 10.1063/1.3660203
Transient Violation of Le Chatelier's Principle for a Network of Water Molecules
Dasmeh, P., Ajloo, D. and Searles, D. J. (2011). Transient Violation of Le Chatelier's Principle for a Network of Water Molecules. Journal of the Iranian Chemical Society, 8 (2), 424-432. doi: 10.1007/BF03249076
A proof of Clausius' theorem for time reversible deterministic microscopic dynamics
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) 204113 doi: 10.1063/1.3592531
Planar mixed flow and chaos: Lyapunov exponents and the conjugate-pairing rule
Bernardi, Stefano, Frascoli, Federico, Searles, Debra J. and Todd, B. D. (2011). Planar mixed flow and chaos: Lyapunov exponents and the conjugate-pairing rule. Journal of Chemical Physics, 134 (11) 114112 doi: 10.1063/1.3567095
Different approaches for evaluating exponentially weighted nonequilibrium relations
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) 154108 doi: 10.1063/1.3486196
Evans, Denis J., Searles, Debra J. and Williams, Stephen R. (2010). Musings on thermostats. Journal of Chemical Physics, 133 (10) 104106 doi: 10.1063/1.3486092
The covariant dissipation function for transient nonequilibrium states
Evans, Denis J., Searles, Debra J. and Williams, Stephen R. (2010). The covariant dissipation function for transient nonequilibrium states. Journal of Chemical Physics, 133 (5) 054507 doi: 10.1063/1.3463439
Lyapunov spectra and conjugate-pairing rule for confined atomic fluids
Bernardi, Stefano, Todd, B. D., Hansen, J. S., Searles, Debra J. and Frascoli, Federico (2010). Lyapunov spectra and conjugate-pairing rule for confined atomic fluids. Journal of Chemical Physics, 132 (24) 244508 doi: 10.1063/1.3446809
Thermostating highly confined fluids
Bernardi, Stefano, Todd, B. D. and Searles, Debra J. (2010). Thermostating highly confined fluids. Journal of Chemical Physics, 132 (24) 244706 doi: 10.1063/1.3450302
Applying bi-directional Jarzynski methods to quasi-equilibrium states
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
Evans, Denis J., Searles, Debra J. and Williams, Stephen R. (2010). On the probability of violations of Fourier's law for heat flow in small systems observed for short times. Journal of Chemical Physics, 132 (2) 024501 doi: 10.1063/1.3279124
Dasmeh, Pouria, Searles, Debra J., Ajloo, Davood, Evans, Denis J. and Williams, Stephen R. (2009). On violations of Le Chatelier's principle for a temperature change in small systems observed for short times. Journal of Chemical Physics, 131 (21) 214503, 214503.1-214503.7. doi: 10.1063/1.3261849
Dissipation and the relaxation to equilibrium
Evans, Denis J., Searles, Debra J. and Williams, Stephen R. (2009). Dissipation and the relaxation to equilibrium. Journal of Statistical Mechanics-Theory and Experiment, 2009 (7) P07029, P07029.1-P07029.11. doi: 10.1088/1742-5468/2009/07/P07029
The effect of confinement and wall structure on the kinetics of isomerisation of n-butane
Brookes, Sarah J., Searles, Debra J. and Travis, Karl P. (2009). The effect of confinement and wall structure on the kinetics of isomerisation of n-butane. Molecular Simulation, 35 (1-2), 172-185. doi: 10.1080/08927020802350935
The glass transition and the Jarzynski equality
Williams, Stephen R., Searles, Debra J. and Evans, Denis J. (2008). The glass transition and the Jarzynski equality. Journal of Chemical Physics, 129 (13) 134504, 134504.1-134504.12. doi: 10.1063/1.2982172
Nonequilibrium free-energy relations for thermal changes
Williams, Stephen R., Searles, Debra J. and Evans, Denis J. (2008). Nonequilibrium free-energy relations for thermal changes. Physical Review Letters, 100 (25) 250601, 250601.1-250601.4. doi: 10.1103/PhysRevLett.100.250601
Chaotic properties of isokinetic-isobaric atomic systems under planar shear and elongational flows
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) 056217 doi: 10.1103/PhysRevE.77.056217
Paneni, Carlo, Searles, Debra J. and Rondoni, Lamberto (2008). Temporal asymmetry of fluctuations in nonequilibrium steady states: links with correlation functions and nonlinear response. Journal of Chemical Physics, 128 (16) 164515, 164515. doi: 10.1063/1.2894471
Fluctuation relations, free energy calculations and irreversibility
Searles, Debra J. and Evans, Denis J. (2008). Fluctuation relations, free energy calculations and irreversibility. Chemical Modelling: Applications and Theory, 5, 182-207. doi: 10.1039/b608839m
Sevick, E. M., Prabhakar, R., Williams, Stephen R. and Searles, Debra J. (2008). Fluctuation theorems. Annual Review of Physical Chemistry, 59, 603-633. doi: 10.1146/annurev.physchem.58.032806.104555
On the fluctuation theorem for the dissipation function and its connection with response theory
Evans, Denis J., Searles, Debra J. and Williams, Stephen R. (2008). On the fluctuation theorem for the dissipation function and its connection with response theory. Journal of Chemical Physics, 128 (1) 014504, 014504.1-014504.6. doi: 10.1063/1.2812241
The steady state fluctuation relation for the dissipation function
Searles, Debra J., Rondoni, Lamberto and Evans, Denis J. (2007). The steady state fluctuation relation for the dissipation function. Journal of Statistical Physics, 128 (6), 1337-1363. doi: 10.1007/s10955-007-9372-3
Boundary condition independence of molecular dynamics simulations of planar elongational flow
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) 066702. doi: 10.1103/PhysRevE.75.066702
Bratschi, Christoph, Huber, Hanspeter and Searles, Debra J. (2007). Non-Hamiltonian molecular dynamics implementation of the Gibbs ensemble method. II. Molecular liquid-vapor results for carbon dioxide. Journal of Chemical Physics, 126 (16) 164105, 164105.1-164105.8. doi: 10.1063/1.2720835
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
Effect of terminal amino acids on the stability and specificity of PNA-DNA hybridisation
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
Effect of solvation and confinement on the trans-gauche isomerization reaction in n-butane
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) 164501. doi: 10.1063/1.2363380
Numerical study of the steady state fluctuation relations far from equilibrium
Williams, 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. doi: 10.1063/1.2196411
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) 046206. doi: 10.1103/PhysRevE.73.046206
Temporal asymmetry of fluctuations in nonequilibrium steady states
Paneni, Carlo, Searles, Debra J. and Rondoni, Lamberto (2006). Temporal asymmetry of fluctuations in nonequilibrium steady states. Journal of Chemical Physics, 124 (11) 114109. doi: 10.1063/1.2171964
Moller-Plesset perturbation theory calculations of the pK(a) values for a range of carboxylic acids
Namazian, 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
Todd, B. D. and Searles, D. J. (2006). Simulation of Liquids. Chemical Modelling: Applications and Theory, Vol 4, 4, 324-404.
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, 056120.1-056120.12. doi: 10.1103/PhysRevE.71.056120
Bright, 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
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
Independence of the transient fluctuation theorem to thermostatting details
Williams, 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
Reversibility in nonequilibrium trajectories of an optically trapped particle
Reid, 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
Calculation of the deuteron quadrupole relaxation rate in a mixture of water and dimethyl sulfoxide
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
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), 140601.1-140601.4. doi: 10.1103/PhysRevLett.92.140601
Fluctuations relations for nonequilibrium systems
Searles, Debra J. and Evans, Denis J. (2004). Fluctuations relations for nonequilibrium systems. Australian Journal of Chemistry, 57 (12), 1119-1123. doi: 10.1071/CH04115
Modeling molecular transport in slit pores
Jepps, 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
The fluctuation theorem and Lyapunov weights
Jepps, 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
Hardy, 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
Wall mediated transport in confined spaces: Exact theory for low density
Jepps, 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
Evans, Denis J. and Searles, Debra J. (2002). The fluctuation theorem. Advances in Physics, 51 (7), 1529-1585. doi: 10.1080/00018730210155133
Wang, 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), 050601.1-050601.4. doi: 10.1103/PhysRevLett.89.050601
Is there an iceberg effect in the water/DMSO mixture? Some information from computational chemistry
Huber, 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
Isobaric-isothermal fluctuation theorem
Mittag, 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
Electric field gradients are highly pair-additive
Muller, 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
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
Fluctuation theorem for Hamiltonian systems: Le Chatelier's principle
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
Fluctuation theorem for heat flow
Searles, DJ and Evans, DJ (2001). Fluctuation theorem for heat flow. International Journal of Thermophysics, 22 (1), 123-134. doi: 10.1023/A:1006759703505
Note on the Kaplan-Yorke dimension and linear transport coefficients
Evans, D. J., Cohen, E. G. D., Searles, D. J. and Bonetto, F. (2000). Note on the Kaplan-Yorke dimension and linear transport coefficients. Journal of Statistical Physics, 101 (1-2), 17-34. doi: 10.1023/A:1026449702528
Ensemble dependence of the transient fluctuation theorem
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
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
The fluctuation theorem and Green-Kubo relations
Searles, DJ and Evans, DJ (2000). The fluctuation theorem and Green-Kubo relations. Journal of Chemical Physics, 112 (22), 9727-9735. doi: 10.1063/1.481610
Fluctuation theorem for stochastic systems
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
Kinetic energy conserving integrators for Gaussian thermostatted SLLOD
Zhang, F., Searles, D. J., Evans, D. J., Hansen, J. S. D. and Isbister, D. J. (1999). Kinetic energy conserving integrators for Gaussian thermostatted SLLOD. Journal of Chemical Physics, 111 (1), 18-26. doi: 10.1063/1.479358
On the wavevector dependent shear viscosity of a simple fluid
Travis, Karl P., Searles, Debra J. and Evans, Denis J. (1999). On the wavevector dependent shear viscosity of a simple fluid. Molecular Physics, 97 (3), 415-422. doi: 10.1080/00268979909482841
Strain rate dependent properties of a simple fluid
Travis, K. P., Searles, D. J. and Evans, D. J. (1998). Strain rate dependent properties of a simple fluid. Molecular Physics, 95 (2), 195-202. doi: 10.1080/00268979809483151
The conjugate-pairing rule for non-Hamiltonian systems
Searles, D. J., Evans, D. J. and Isbister, D. J. (1998). The conjugate-pairing rule for non-Hamiltonian systems. Chaos, 8 (2), 337-349. doi: 10.1063/1.166315
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
Non-equilibrium molecular dynamics integrators using Maple
Searles, D. J., Isbister, D. J. and Evans, D. J. (1998). Non-equilibrium molecular dynamics integrators using Maple. Mathematics and Computers in Simulation, 45 (1-2), 147-162. doi: 10.1016/S0378-4754(97)00091-8
Simulations of the thermal conductivity in the vicinity of the critical point
Searles, D. J., Evans, D. J., Hanley, H. J. M. and Murad, S. (1998). Simulations of the thermal conductivity in the vicinity of the critical point. Molecular Simulation, 20 (6), 385-395. doi: 10.1080/08927029808022045
Symplectic properties of algorithms and simulation methods
Isbister, D. J., Searles, D. J. and Evans, D. J. (1997). Symplectic properties of algorithms and simulation methods. Physica A, 240 (1-2), 105-114. doi: 10.1016/S0378-4371(97)00134-9
The number dependence of the maximum Lyapunov exponent
Searles, D. J., Evans, D. J. and Isbister, D. J. (1997). The number dependence of the maximum Lyapunov exponent. Physica A, 240 (1-2), 96-104. doi: 10.1016/S0378-4371(97)00133-7
Causality, response theory, and the second law of thermodynamics
Evans, D. J. and Searles, D. J. (1996). Causality, response theory, and the second law of thermodynamics. Physical Review E, 53 (6), 5808-5815. doi: 10.1103/PhysRevE.53.5808
On the lifetimes of antisteady states
Searles, D. J. and Evans, D. J. (1996). On the lifetimes of antisteady states. Australian Journal of Physics, 49 (1), 39-49.
Steady states, invariant measures, and response theory
Evans, DJ and Searles, DJ (1995). Steady states, invariant measures, and response theory. Physical Review E, 52 (6), 5839-5848. doi: 10.1103/PhysRevE.52.5839
Equilibrium Microstates Which Generate 2Nd Law Violating Steady-States
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
Eggenberger, R, Gerber, S, Huber, H, Searles, D and Welker, M (1993). The Use of Molecular-Dynamics Simulations with Ab-Initio Scf Calculations for the Determination of the O-17 Quadrupole Coupling-Constant in Liquid Water. Molecular Physics, 80 (5), 1177-1182. doi: 10.1080/00268979300102961
Eggenberger, R., Gerber, S., Huber, H., Searles, D. and Welker, M. (1993). 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 (11), 9163-9169. doi: 10.1063/1.465530
Eggenberger, R, Gerber, S, Huber, H, Searles, D and Welker, M (1993). 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 (12), 1553-1560. doi: 10.1002/jcc.540141218
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
Abinitio Calculation of the Deuterium Quadrupole Coupling in Liquid Water
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
Variational Calculations of Rotationally Resolved Infrared Properties of Li2Na+, Lina2+ and Klina+
Wang, F, Searles, DJ and Vonnagyfelsobuki, EI (1992). Variational Calculations of Rotationally Resolved Infrared Properties of Li2Na+, Lina2+ and Klina+. Journal of Molecular Structure, 272 (C), 73-93. doi: 10.1016/0022-2860(92)80025-D
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
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
SVD Analysis in Fitting Property Surfaces
Wang, F., Searles, D. J. and Vonnagyfelsobuki, E. I. (1992). SVD Analysis in Fitting Property Surfaces. Journal of the Chinese Chemical Society, 39 (4), 339-341.
Ab initio Rotationally Resolved Infrared-Spectrum of K2Li+
Wang, F., Searles, D. J. and Vonnagyfelsobuki, E. I. (1992). Ab initio Rotationally Resolved Infrared-Spectrum of K2Li+. Journal of Physical Chemistry, 96 (15), 6158-6165. doi: 10.1021/j100194a014
Moller-Plesset Perturbative Abinitio Calculations of the Ne2 Potential - Comment
Eggenberger, R., Gerber, S., Huber, H. and Searles, D. (1992). Moller-Plesset Perturbative Abinitio Calculations of the Ne2 Potential - Comment. Journal of Physical Chemistry, 96 (14), 6104-6104. doi: 10.1021/j100193a084
Calculations of O-17 Nuclear-Quadrupole Coupling-Constants
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
A Fitting Program for Potential-Energy Surfaces of Bent Triatomic-Molecules
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
Abinitio Calculation of the 2Nd Virial-Coefficient of Neon and the Potential-Energy Curve of Ne2
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
Basis Set Superposition Errors in Intermolecular Structures and Force-Constants
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
Searles, D. J. and Vonnagyfelsobuki, E. I. (1991). Ab initio 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
Abinitio Potential-Energy Surface of Lih2+ and its Analytical Representation
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
Vibrational Band Origins of Li-7(2)Li-6(+) and Li-6(2)Li-7(+)
Searles, D. J. and Vonnagyfelsobuki, E. I. (1989). Vibrational Band Origins of Li-7(2)Li-6(+) and Li-6(2)Li-7(+). Australian Journal of Chemistry, 42 (5), 737-739. doi: 10.1071/CH9890737
Numerical Experiments in Quantum Physics - Finite-Element Method
Searles, DJ and Vonnagyfelsobuki, EI (1988). Numerical Experiments in Quantum Physics - Finite-Element Method. American Journal of Physics, 56 (5), 444-448. doi: 10.1119/1.15575
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
Potential-Energy Surface and Vibrational Band Origins of the Triatomic Lithium Cation
Searles, DJ, Dunne, SJ and Vonnagyfelsobuki, EI (1988). Potential-Energy Surface and Vibrational Band Origins of the Triatomic Lithium Cation. Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy, 44 (5), 505-515. doi: 10.1016/0584-8539(88)80038-2
Abinitio Model of the Raman-Spectrum of Li-3+ - Breathe Mode Frequencies
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
Polymer viscosities from molecular simulation: Application to polymers for 3D printing
Roman, Tanglaw, Rogers, Jarrod, Lee, Nyeunwoo, Kim, Jaehee, Reid, James, Khan, Ishrat, Sapateh, Genefine, Berry, Rajiv and Bernhardt, Debra (2019). Polymer viscosities from molecular simulation: Application to polymers for 3D printing. National Meeting of the American-Chemical-Society (ACS), Orlando Fl, Mar 31-Apr 04, 2019. WASHINGTON: AMER CHEMICAL SOC.
Interaction of carbon and boron nitride nanotubes with metals
Rohmann, Christoph, Searles, Debra and Zwolak, Michael (2018). Interaction of carbon and boron nitride nanotubes with metals. 255th National Meeting and Exposition of the American Chemical Society (ACS) - Nexus of Food, Energy, and Water, New Orleans, LA, United States, 18-22 March, 2018. Washington, DC United States: American Chemical Society.
Su, Yuan, Bernardi, Stefano, Searles, Debra J. and Wang, Liguang (2016). Phase Equilibria and Gas Storage Capacity of Clathrate Hydrates of Methane + Quaternary Ammonium Salts. Chemeca Conference, Adelaide, Australia, 25-28 September 2016. Melbourne, Australia: Engineers Australia.
The Conformation of Hydrophobically-Modified Thermo-responsive Polymers of Poly (OEGMA-co-TFEA)
Zhang, Cheng , Reid, James , Bernardi, Stefano , Bernhardt, Debra , Peng, Hui and Whittaker, Andrew (2015). The Conformation of Hydrophobically-Modified Thermo-responsive Polymers of Poly (OEGMA-co-TFEA). 35th Australasian Polymer Symposium, Gold Coast, QLD, Australia, 12-15 July 2015.
CO2 activation and conversion on majority and minority faces of TiO2 anatase
Rohmann, Christoph, Sun, Chenghua and Searles, Debra (2014). CO2 activation and conversion on majority and minority faces of TiO2 anatase. 247th National Spring Meeting of the American Chemical Society (ACS), Dallas, TX United States, 16-20 March 2014. Washington, DC United States: American Chemical Society.
The fluctuation theorem and dissipation theorem for Poiseuille flow
Brookes, Sarah J., Reid, James C., Evans, Denis J. and Searles, Debra J. (2011). The fluctuation theorem and dissipation theorem for Poiseuille flow. STATPHYS-Kolkata VII: International Conference on Statistical Physics 2010, Kolkata, India, 26-30 November 2010. Bristol, United Kingdom: Institute of Physics Publishing. doi: 10.1088/1742-6596/297/1/012017
Fluctuation theorems and the relaxation to equilibrium
Evans, Denis J., Searles, Debra J. and Williams, Stephen R. (2010). Fluctuation theorems and the relaxation to equilibrium. *, *, *. AMER CHEMICAL SOC.
Identification of asymmetric current fluctuations in small systems
Paneni, Carlo, Searles, Debra J. and Rondoni, Lamberto (2006). Identification of asymmetric current fluctuations in small systems. International Conference on Nanoscience and Nanotechnology, Brisbane Australia, Jul 03-07, 2006. Piscataway NJ, United States: I E E E. doi: 10.1109/ICONN.2006.340713
Towards determining the interaction of fluids with nanostructured carbons
Cunning, Benjamin V., Searles, Debra J. and Bhatia, Suresh K. (2006). Towards determining the interaction of fluids with nanostructured carbons. International Conference on Nanoscience and Nanotechnology, Brisbane Australia, 3-7 July 2006. Piscataway NJ, United States: I E E E. doi: 10.1109/ICONN.2006.340711
The fluctuation theorem and Lyapunov weights
Jepps, 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
Generalised fluctuation formula
Searles, DJ, Ayton, G and Evans, DJ (2000). Generalised fluctuation formula. 3rd Tohwa University International Conference on Statistical Physics, Fukuoka Japan, Nov 09-12, 1999. AMER INST PHYSICS. doi: 10.1063/1.1291568
Colour Diffusion implementation in CP2K
Reid, James, Kahl, Emily, Baktash, Ardeshir and Bernhardt, Debra (2020). Colour Diffusion implementation in CP2K. The University of Queensland. (Dataset) doi: 10.14264/fa2163e
Towards a molecular level understanding of flow-induced physical and chemical reactions
(2021–2023) Pawsey Centre for Extreme Scale Readiness
New frontiers for nonequilibrium systems
(2020–2024) ARC Australian Laureate Fellowships
(2020–2021) Foundation for Australia-Japan Studies
Promoting new reaction pathways with nonequilibrium flow
(2019–2022) ARC Discovery Projects
(2019–2022) Australian National University
Fellow of Australian Academy of Science
(2019) Australian Academy of Science
Design of Polymers for 3D Printing via Non-equilibrium Molecular Dynamics Simulation
(2017–2019) Asian Office of Aerospace Research and Development
(2016–2018) Australian National University
(2014–2018) ARC Discovery Projects
Properties of nonequilibrium steady states
(2014–2016) ARC Discovery Projects
FlashLite: A High Performance Machine for Data Intensive Science
(2014–2015) ARC Linkage Infrastructure, Equipment and Facilities
A parallel computer facility for modelling and simulation
(2014) UQ Major Equipment and Infrastructure
Composite Reinforcement using Boron Nitride Nanotubes
(2013–2016) Asian Office of Aerospace Research and Development
Computational studies of melting and the solvation properties of ionic liquids
(2012–2013) ARC Discovery Projects
Dissipation and Relaxation in Statistical Mechanics
(2012–2013) ARC Discovery Projects
Computational Modelling of Transport in Solid-State Electrolytes
Doctor Philosophy — Principal Advisor
Identification of new clean energy storage systems using molecular simulations
Doctor Philosophy — Principal Advisor
Other advisors:
Carbon based materials for aluminium ion batteries
Doctor Philosophy — Principal Advisor
Computational Studies of Transport Properties in Nanomaterials
Doctor Philosophy — Principal Advisor
Other advisors:
Rational Design of Materials for Energy Applications using Computational Methods
Doctor Philosophy — Principal Advisor
Computational studies of asymmetric catalytic reactions
Doctor Philosophy — Associate Advisor
Other advisors:
Prediction of new electrolytes for improved electrical energy storage.
Doctor Philosophy — Associate Advisor
Other advisors:
New technology for computational prediction of chemical reaction outcomes
Doctor Philosophy — Associate Advisor
Other advisors:
Computational study of graphite-based electrode materials for sodium ion batteries
Doctor Philosophy — Associate Advisor
Other advisors:
Enhancement of the performance of rechargeable batteries by proposing new materials
(2019) Doctor Philosophy — Principal Advisor
(2018) Doctor Philosophy — Principal Advisor
(2017) Doctor Philosophy — Joint Principal Advisor
Other advisors:
Adsorption of soluble surfactants at the air-water interface
(2021) Doctor Philosophy — Associate Advisor
Other advisors:
(2021) Doctor Philosophy — Associate Advisor
Experimental and Computational Studies of Gas Hydrate Formation and Dissociation
(2017) Doctor Philosophy — Associate Advisor
Other advisors:
Computational Molecular and Chemical Engineering of a Stimuli-responsive Biosurfactant
(2016) Doctor Philosophy — Associate Advisor