Professor Debra Bernhardt
BSc. PhD (University of Newcastle), Chemistry
Australian Institute for Bioengineering and Nanotechnology (75), Room 233
Primary research interest
Theoretical and Computational Molecular Science
About me
I am an ARC Australian Laureate Fellow. I joined The University of Queensland as a Professor in 2012 and have a joint appointment between the School of Chemistry & Molecular Biosciences (SCMB) and the Australian Institute for Bioengineering and Nanotechnology (AIBN) where I am a Senior Group Leader. I am also a Chief Investigator in the ARC Centre of Excellence for Green Electrochemical Transformation of Carbon Dioxide (GetCO2). Previously I was at Griffith University, where I was the founding Director of the Queensland Micro- and Nanotechnology Centre. I have held research appointments at the University of Basel in Switzerland, the Australian National University and The University of Queensland. I did my PhD in quantum chemistry at The University of Newcastle and have since use a wide range of theoretical and computational methods to address fundamental and applied research questions. I mostly publish using my birth name, Debra J. Searles.
Research focus and collaborations
Using theoretical and computational methods, Debra Bernhardt and her group aim to study new materials and fluids and to develop theories that can be applied to understand and predict the behaviour of these systems. This research involves use and development of classical simulation methods as well as quantum mechanical calculations. With her research group, Debra’s studies provide the know-how for understanding and developing improved devices, materials and fluids with particular interesting in sustainable energy applications.
Current research projects include:
- Theory and simulation of nonequilibrium fluids
- Transport in nanoporous materials
- Fluctuation theorems for nanoscale systems
- Using computational methods for advancing energy storage and conversion
- Developing algorithms for advanced theoretical modelling methods.
Funded projects
- ARC Centre of Excellence for Green Electrochemical Conversion of Carbon Dioxide (GetCO2) (2024-2030)
- ARC Research Hub for Photovoltaic Solar Panel Recycling and Sustainability (PVRS) (2024-2028)
- ARC Research Hub for Zero-emission Power Generation for Carbon Neutrality (2024-2029)
- ARC Australian Laureate Fellowship "New frontiers for nonequilibrium systems" (2020-2025)
- ARC Linkage Project "Integrated solar to chemical production and membrain concentration system" (2023-2026)
Teaching interests
- CHEM3011 Modelling Molecular Behaviour
- CHEM2056 Physical Chemistry for Engineering
Awards and achievements
- RACI Margaret Sheil Award for Leadership (2023)
- RACI Citation for Contributions to Chemistry (2022)
- ARC Australian Laureate Fellow (2019)
- Fellow of the Australian Academy of Science (2019)
- Elected Member of the European Academy of Sciences and Arts (2018)
- Association of Molecular Modellers of Australasia Medal (2017)
- Vice Chancellors’ Research Excellence Award for Research Leadership, Griffith University (2011)
- Science, Environment, Engineering and Technology Pro Vice Chancellor Award for Research Leadership, Griffith University (2011)
- Highly Commended, Research Scientists Category, Smart Women - Smart State Awards (2004)
- Australian Journal of Chemistry award for Innovative Work in Physical Chemistry by a Younger Scientist (2004)
- Fellow of the Royal Australian Chemical Institute (admitted 2001)
- Member of the International Association of Mathematical Physics (1997 - present)
- Member of the American Chemical Society (2006 – present)
Featured publications
A full list of my publications is available here.
Researcher biography
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 Australian Academy of Science and the Royal Australian Chemical Institute and an ARC Australian Laureate Fellow. Professor Bernhardt's 30 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.
Publications
Books
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.
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
Book Chapters
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
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
Searles, Debra J. and Huber, Hanspeter (2004). Molecular Dynamics and NMR Parameter Calculations. Calculation of NMR and EPR Parameters. (pp. 175-189) Weinheim, Germany: Wiley. doi: 10.1002/3527601678.ch11
Journal Articles
Sanderson, Stephen, Tee, Shern R. and Searles, Debra J. (2024). Local Temperature Measurement in Molecular Dynamics Simulations with Rigid Constraints. Journal of Chemical Theory and Computation, 20 (23), 10615-10624. doi: 10.1021/acs.jctc.4c00957
Zhang, Junji, Searles, Debra J. and Duignan, Timothy (2024). A Method for Efficiently Predicting the Radial Distribution Function and Osmotic Coefficients of Aqueous Electrolyte Solutions. Journal of Chemical Theory and Computation, 20 (15), 6957-6970. doi: 10.1021/acs.jctc.4c00363
Loi, Quang K. and Searles, Debra J. (2024). Reaction dynamics of CO2 hydrogenation on iron catalysts using ReaxFF molecular dynamics simulation. Langmuir, 40 (35), 18430-18438. doi: 10.1021/acs.langmuir.4c01212
Chen, Hongwen, Iyer, Jayendran, Liu, Yue, Krebs, Simon, Deng, Fuli, Jentys, Andreas, Searles, Debra J., Haider, M. Ali, Khare, Rachit and Lercher, Johannes A. (2024). Mechanism of electrocatalytic H2 evolution, carbonyl hydrogenation, and carbon–carbon coupling on Cu. Journal of the American Chemical Society, 146 (20), 13949-13961. doi: 10.1021/jacs.4c01911
Alosious, Sobin, Tee, Shern R. and Searles, Debra J. (2024). Interfacial thermal transport and electrical performances of supercapacitors with graphene/carbon nanotube composite electrodes. The Journal of Physical Chemistry C, 128 (5), 2190-2204. doi: 10.1021/acs.jpcc.3c07299
Lin, Xiaobo, Tee, Shern R., Kent, Paul R. C., Searles, Debra J. and Cummings, Peter T. (2024). Development of heteroatomic constant potential method with application to MXene-based supercapacitors. Journal of Chemical Theory and Computation, 20 (2), 651-664. doi: 10.1021/acs.jctc.3c00940
Lin, Xiaobo, Tee, Shern R., Searles, Debra J. and Cummings, Peter T. (2024). Molecular insights on optimizing nanoporous carbon-based supercapacitors with various electrolytes. Electrochimica Acta, 474 143500, 1-9. doi: 10.1016/j.electacta.2023.143500
Duivenvoorden, Tanika, Sanderson, Stephen and Searles, Debra J. (2024). Cathode atomic structures and their electrolyte interfaces in lithium‐sulfur batteries. Batteries and Supercaps, 7 (1) e202300324, 1-13. doi: 10.1002/batt.202300324
Loi, Quang K. and Searles, Debra J. (2023). Local surface dynamics in the adsorbed film of pentane isomers on graphite. Chemical Engineering Science, 282 119359. doi: 10.1016/j.ces.2023.119359
Sanderson, Stephen, Petersen, Charlotte F. and Searles, Debra J. (2023). Machine learning a time-local fluctuation theorem for nonequilibrium steady states. Progress of Theoretical and Experimental Physics, 2023 (8) ptad102. doi: 10.1093/ptep/ptad102
Rathnayake, R. M. N. M., Searles, Debra J., Duignan, Timothy T. and Zhao, X. S. (2023). Effect of fluoro and hydroxy analogies of diglyme on sodium-ion storage in graphite: a computational study. Physical Chemistry Chemical Physics, 25 (28), 19106-19115. doi: 10.1039/d3cp00903c
Bu, Saiyu, Chen, Yao, Searles, Debra J. and Yuan, Qinghong (2023). Relationship between graphene nucleation density and epitaxial growth orientation on Cu(111) surfaces. Materials Today Chemistry, 31 101612, 1-8. doi: 10.1016/j.mtchem.2023.101612
Wang, Qiaoyun, Yu, Ye, Chang, Yixin, Xu, Xin, Wu, Min, Ediriweera, Gayathri R., Peng, Hui, Zhen, Xu, Jiang, Xiqun, Searles, Debra J., Fu, Changkui and Whittaker, Andrew K. (2023). Fluoropolymer-MOF hybrids with switchable hydrophilicity for 19F MRI-monitored cancer therapy. ACS Nano, 17 (9), 8483-8498. doi: 10.1021/acsnano.3c00694
Tee, Shern R. and Searles, Debra J. (2023). Constant potential and constrained charge ensembles for simulations of conductive electrodes. Journal of Chemical Theory and Computation, 19 (10), 2758-2768. doi: 10.1021/acs.jctc.3c00153
Wang, Xiaoen, Zhang, Cheng, Sawczyk, Michal, Sun, Ju, Yuan, Qinghong, Chen, Fangfang, Mendes, Tiago C., Howlett, Patrick C., Fu, Changkui, Wang, Yiqing, Tan, Xiao, Searles, Debra J., Král, Petr, Hawker, Craig J., Whittaker, Andrew K. and Forsyth, Maria (2022). Ultra-stable all-solid-state sodium metal batteries enabled by perfluoropolyether-based electrolytes. Nature Materials, 21 (9), 1057-1065. doi: 10.1038/s41563-022-01296-0
Peng, Xiyue, Xie, Yuan, Baktash, Ardeshir, Tang, Jiayong, Lin, Tongen, Huang, Xia, Hu, Yuxiang, Jia, Zhongfan, Searles, Debra J., Yamauchi, Yusuke, Wang, Lianzhou and Luo, Bin (2022). Back Cover: Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries (Angew. Chem. Int. Ed. 25/2022). Angewandte Chemie International Edition, 61 (25) e202206432. doi: 10.1002/anie.202206432
Hunter, Michelle A., Demir, Baris, Petersen, Charlotte F. and Searles, Debra J. (2022). New framework for computing a general local self-diffusion coefficient using statistical mechanics. Journal of Chemical Theory and Computation, 18 (6), 3357-3363. doi: 10.1021/acs.jctc.2c00207
Peng, Xiyue, Xie, Yuan, Baktash, Ardeshir, Tang, Jiayong, Lin, Tongen, Huang, Xia, Hu, Yuxiang, Jia, Zhongfan, Searles, Debra J., Yamauchi, Yusuke, Wang, Lianzhou and Luo, Bin (2022). Rücktitelbild: Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries (Angew. Chem. 25/2022). Angewandte Chemie, 134 (25) e202206432. doi: 10.1002/ange.202206432
Tee, Shern Ren and Searles, Debra J. (2022). Fully periodic, computationally efficient constant potential molecular dynamics simulations of ionic liquid supercapacitors. The Journal of Chemical Physics, 156 (18) 184101, 1-12. doi: 10.1063/5.0086986
Peng, Xiyue, Xie, Yuan, Baktash, Ardeshir, Tang, Jiayong, Lin, Tongen, Huang, Xia, Hu, Yuxiang, Jia, Zhongfan, Searles, Debra J., Yamauchi, Yusuke, Wang, Lianzhou and Luo, Bin (2022). Heterocyclic conjugated polymer nanoarchitectonics with synergistic redox‐active sites for high‐performance aluminium organic batteries. Angewandte Chemie International Edition, 61 (25) e202203646, e202203646. doi: 10.1002/anie.202203646
Peng, Xiyue, Xie, Yuan, Baktash, Ardeshir, Tang, Jiayong, Lin, Tongen, Huang, Xia, Hu, Yuxiang, Jia, Zhongfan, Searles, Debra J., Yamauchi, Yusuke, Wang, Lianzhou and Luo, Bin (2022). Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries. Angewandte Chemie, 134 (25). doi: 10.1002/ange.202203646
Petersen, Charlotte F. and Searles, Debra J. (2022). Equilibrium distribution functions: connection with microscopic dynamics. Physical Chemistry Chemical Physics, 24 (11), 6383-6392. doi: 10.1039/d1cp05316g
Liu, Yanjun, Cao, Yuexin, Zhang, Xiacong, Lin, Yaodong, Li, Wen, Demir, Baris, Searles, Debra J., Whittaker, Andrew K. and Zhang, Afang (2021). Thermoresponsive supramolecular assemblies from dendronized amphiphiles to form fluorescent spheres with tunable chirality. ACS Nano, 15 (12) acsnano.1c07764, 20067-20078. doi: 10.1021/acsnano.1c07764
Maji, Subrata, Chaudhary, Rashma, Shrestha, Rekha Goswami, Shrestha, Ram Lal, Demir, Baris, Searles, Debra J., Hill, Jonathan P., Yamauchi, Yusuke, Ariga, Katsuhiko and Shrestha, Lok Kumar (2021). High-performance supercapacitor materials based on hierarchically porous carbons derived from Artocarpus heterophyllus seed. ACS Applied Energy Materials, 4 (11) acsaem.1c02051, 12257-12266. doi: 10.1021/acsaem.1c02051
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
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
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
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
Liu, Yanjun, Lin, Yaodong, Cao, Yuexin, Zhi, Aomiao, Chen, Jiabei, Li, Wen, Demir, Baris, Searles, Debra J., Whittaker, Andrew K. and Zhang, Afang (2021). Dendronized polydiacetylenes via photo-polymerization of supramolecular assemblies showing thermally tunable chirality. Chemical Communications, 57 (95), 12780-12783. doi: 10.1039/d1cc05358b
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
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
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
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
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
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
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
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), 4729-4735. doi: 10.1002/anie.201914119
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
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
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
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, 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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Bernardi, Stefano and Searles, Debra J. (2016). Local response in nanopores. Molecular Simulation, 42 (6-7), 463-473. doi: 10.1080/08927022.2015.1049174
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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, 174111. doi: 10.1063/1.4707348
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, 021101. doi: 10.1063/1.3675847
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
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, 194107. doi: 10.1063/1.3660203
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
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
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, 204113. doi: 10.1063/1.3592531
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, 114112. doi: 10.1063/1.3567095
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, 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, 104106. doi: 10.1063/1.3486092
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, 054507. doi: 10.1063/1.3463439
Bernardi, Stefano, Todd, B. D. and Searles, Debra J. (2010). Thermostating highly confined fluids. Journal of Chemical Physics, 132 (24) 244706, 244706. doi: 10.1063/1.3450302
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, 244508. doi: 10.1063/1.3446809
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, 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
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
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
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
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
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
Sevick, E. M., Prabhakar, R., Williams, Stephen R. and Searles, Debra J. (2008). Fluctuation theorems. Annual Review of Physical Chemistry, 59 (1), 603-633. doi: 10.1146/annurev.physchem.58.032806.104555
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
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
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
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
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
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
Searles, Debra J. and Huber, Hanspeter (2007). Accurate Determination of Nuclear Quadrupole Coupling Constants and other NMR Parameters in Liquids from the Combination of Molecular Dynamics Simulations and ab initio Calculations. eMagRes, 2007. doi: 10.1002/9780470034590.emrstm0003
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, 164501. doi: 10.1063/1.2363380
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, 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
Paneni, Carlo, Searles, Debra J. and Rondoni, Lamberto (2006). Temporal asymmetry of fluctuations in nonequilibrium steady states. Journal of Chemical Physics, 124 (11) 114109, 114109. doi: 10.1063/1.2171964
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.
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
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
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
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
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
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, 140601.1-140601.4. doi: 10.1103/PhysRevLett.92.140601
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
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
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
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
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
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, 050601.1-050601.4. doi: 10.1103/PhysRevLett.89.050601
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
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
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
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
Searles, DJ and Evans, DJ (2001). Fluctuation theorem for heat flow. International Journal of Thermophysics, 22 (1), 123-134. doi: 10.1023/A:1006759703505
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Searles, D. J. and Evans, D. J. (1996). On the lifetimes of antisteady states. Australian Journal of Physics, 49 (1), 39-49.
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
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). 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). 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). 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
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 Deuterium Quadrupole Coupling in Liquid Water. Journal of Chemical Physics, 97 (8), 5898-5904. doi: 10.1063/1.463749
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
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.
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. 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
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
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
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
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
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
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
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
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). 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
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
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
Conference Papers
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.
Cheng Zhang, Wen Li, Lianxiao Liu, James Reid, Stefano Bernardi, Debra J. Searles, Hui Peng, Afang Zhang and Andrew K. Whittaker (2018). Solution properties of thermally sensitive macromolecules studied by high resolution NMR and MD simulations. 255th ACS National Meeting & Exposition, New Orleans, LA, 18-22 March 2018. WASHINGTON: AMER CHEMICAL SOC.
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.
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.
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.
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
Evans, Denis J., Searles, Debra J. and Williams, Stephen R. (2010). Fluctuation theorems and the relaxation to equilibrium. *, *, *. AMER CHEMICAL SOC.
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
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
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
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
Data Collections
Tee, Shern and Bernhardt, Debra (2022). Source code for USER-CONP2 add-on for LAMMPS. The University of Queensland. (Dataset) doi: 10.48610/6b1122a
Reid, James, Kahl, Emily, Baktash, Ardeshir and Bernhardt, Debra (2020). Colour Diffusion implementation in CP2K. The University of Queensland. (Dataset) doi: 10.14264/fa2163e