The University of Queensland

Fundamentals of Classical Statistical Thermodynamics: Dissipation, Relaxation, and Fluctuation Theorems

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

The dissipation function: its relationship to entropy production, theorems for nonequilibrium systems and observations on its extrema

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

Fluctuation relations and the foundations of statistical thermodynamics: a deterministic approach and numerical demonstration

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

Molecular Dynamics and NMR Parameter Calculations

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

Cathode Atomic Structures and Their Electrolyte Interfaces in Lithium‐sulfur Batteries

Duivenvoorden, Tanika, Sanderson, Stephen and Searles, Debra J. (2023). Cathode Atomic Structures and Their Electrolyte Interfaces in Lithium‐sulfur Batteries. Batteries & Supercaps. doi: 10.1002/batt.202300324

Molecular Insights on Optimizing Nanoporous Carbon-based Supercapacitors with Various Electrolytes

Lin, Xiaobo, Tee, Shern R., Searles, Debra J. and Cummings, Peter T. (2023). Molecular Insights on Optimizing Nanoporous Carbon-based Supercapacitors with Various Electrolytes. Electrochimica Acta, 474 143500, 143500. doi: 10.1016/j.electacta.2023.143500

Local surface dynamics in the adsorbed film of pentane isomers on graphite

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, 119359. doi: 10.1016/j.ces.2023.119359

Machine learning a time-local fluctuation theorem for nonequilibrium steady states

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

Relationship between graphene nucleation density and epitaxial growth orientation on Cu(111) surfaces

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, 101612. doi: 10.1016/j.mtchem.2023.101612

Fluoropolymer-MOF hybrids with switchable hydrophilicity for 19F MRI-monitored cancer therapy

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

Constant potential and constrained charge ensembles for simulations of conductive electrodes

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

Effect of fluoro and hydroxy analogies of diglyme on sodium-ion storage in graphite: a computational study

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

Ultra-stable all-solid-state sodium metal batteries enabled by perfluoropolyether-based electrolytes

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

Back Cover: Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries (Angew. Chem. Int. Ed. 25/2022)

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

New framework for computing a general local self-diffusion coefficient using statistical mechanics

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

Rücktitelbild: Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries (Angew. Chem. 25/2022)

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

Fully periodic, computationally efficient constant potential molecular dynamics simulations of ionic liquid supercapacitors

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

Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries

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

Heterocyclic conjugated polymer nanoarchitectonics with synergistic redox‐active sites for high‐performance aluminium organic batteries

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

Equilibrium distribution functions: connection with microscopic dynamics

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

Thermoresponsive supramolecular assemblies from dendronized amphiphiles to form fluorescent spheres with tunable chirality

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

High-performance supercapacitor materials based on hierarchically porous carbons derived from Artocarpus heterophyllus seed

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

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

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

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

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

Dendronized polydiacetylenes via photo-polymerization of supramolecular assemblies showing thermally tunable chirality

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

Exploring the effect of interlayer distance of expanded graphite for sodium ion storage using first principles calculations

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

Investigation of the ionic liquid graphene electric double layer in supercapacitors using constant potential simulations

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

Accurate prediction of binding energies for two-dimensional catalytic materials using machine learning

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

New epoxy thermosets derived from a bisimidazolium ionic liquid monomer: an experimental and modeling investigation

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

Graphdiyne and hydrogen-substituted graphdiyne as potential cathode materials for high-capacity aluminum-ion batteries

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), 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

Highly ordered macroporous dual-element-doped carbon from metal–organic frameworks for catalyzing oxygen reduction

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

Insights into the trapping mechanism of light metals on C2N-h2D: Utilisation as an anode material for metal ion batteries

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

Three-dimensional silicon carbide from siligraphene as a high capacity lithium ion battery anode material

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

Evaluating the catalytic efficiency of paired, single-atom catalysts for the oxygen reduction reaction

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

Computational study on the adsorption of sodium and calcium on edge-functionalized graphene nanoribbons

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

Unlocking the potential of commercial carbon nanofibers as free-standing positive electrodes for flexible aluminum ion batteries

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

The link between the kinetics of gas hydrate formation and surface ion distribution in the low salt concentration regime

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

Hydrogenated defective graphene as an anode material for sodium and calcium ion batteries: a density functional theory study

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

Coordination of atomic Co–Pt coupling species at carbon defects as active sites for oxygen reduction reaction

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

Improving sensing of sulfur-containing gas molecules with ZnO monolayers by implanting dopants and defects

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

Graphenylene monolayers doped with alkali or alkaline earth metals: promising materials for clean energy storage

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

Water structure and transport in zeolites with pores in one or three dimensions from molecular dynamics simulations

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

Computational evaluation of lithium-functionalized carbon nitride (g-C6N8) monolayer as an efficient hydrogen storage material

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

Reversible hydrogen uptake by BN and BC3 monolayers functionalized with small Fe clusters: a route to effective energy storage

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

Anion assisted synthesis of large pore hollow dendritic mesoporous organosilica nanoparticles: understanding the composition gradient

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

Conformation transitions of thermoresponsive dendronized polymers across the lower critical solution temperature

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

Local response in nanopores

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

Understanding the Origin of Li2MnO3 Activation in Li-Rich Cathode Materials for Lithium-Ion Batteries

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

Water diffusion in zeolite membranes: molecular dynamics studies on effects of water loading and thermostat

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

Conformation of Hydrophobically Modified Thermoresponsive Poly(OEGMA-co-TFEA) across the LCST Revealed by NMR and Molecular Dynamics Studies

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

Electronics, vacancies, optical properties, and band engineering of red photocatalyst SrNbo3: a computational investigation

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

Comparison of the effect of hydrogen incorporation and oxygen vacancies on the properties of anatase TiO2: electronics, optical absorption, and interaction with water

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

On the relationship between dissipation and the rate of spontaneous entropy production from linear irreversible thermodynamics

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

A local dissipation theorem

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

The free energy of expansion and contraction: treatment of arbitrary systems using the Jarzynski equality

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

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

Communication: beyond Boltzmann's H-theorem: demonstration of the relaxation theorem for a non-monotonic approach to equilibrium

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

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, 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, 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, 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, 154108. doi: 10.1063/1.3486196

Musings on thermostats

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

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, 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, 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, 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

On the probability of violations of Fourier's law for heat flow in small systems observed for short times

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

On violations of Le Chatelier's principle for a temperature change in small systems observed for short times

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

Temporal asymmetry of fluctuations in nonequilibrium steady states: links with correlation functions and nonlinear response

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

Fluctuation theorems

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

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

Non-Hamiltonian molecular dynamics implementation of the Gibbs ensemble method. II. Molecular liquid-vapor results for carbon dioxide

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

Accurate Determination of Nuclear Quadrupole Coupling Constants and other NMR Parameters in Liquids from the Combination of Molecular Dynamics Simulations and ab initio Calculations

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

Deterministic derivation of non-equilibrium free energy theorems for natural isothermal isobaric systems

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, 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, 194102. doi: 10.1063/1.2196411

Chaotic properties of planar elongational flow and planar shear flow: lyapunov exponents, conjugate-pairing rule, and phase space contraction

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, 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

Simulation of Liquids

Todd, B. D. and Searles, D. J. (2006). Simulation of Liquids. Chemical Modelling: Applications and Theory, Vol 4, 4, 324-404.

Application of the Gallavotti-Cohen fluctuation relation to thermostated steady states near equilibrium

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

New observations regarding deterministic, time-reversible thermostats and Gauss's principle of least constraint

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

Effects of the juxtaposition of carbonaceous slit pores on the overall transport behavior of adsorbed fluids

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

Fluctuations and irreversibility: An experimental demonstration of a second-law-like theorem using a colloidal particle held in an optical trap

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

How approximate is the experimental evaluation of quadrupole coupling constants in liquids? A novel computational study

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

The fluctuation theorem

Evans, Denis J. and Searles, Debra J. (2002). The fluctuation theorem. Advances in Physics, 51 (7), 1529-1585. doi: 10.1080/00018730210155133

Experimental demonstration of violations of the second law of thermodynamics for small systems and short time scales

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

A local fluctuation theorem

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

Disproving the iceberg effect? A study of the deuteron quadrupole coupling constant of water in a mixture with dimethyl sulfoxide via computer simulations

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

Comment on "Modified nonequilibrium molecular dynamics for fluid flows with energy conservation" [J. Chem. Phys. 106, 5615 (1997)]

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

The Use of Molecular-Dynamics Simulations with Ab-Initio Scf Calculations for the Determination of the O-17 Quadrupole Coupling-Constant in Liquid Water

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

Thermodynamical and Structural-Properties of Neon in the Liquid and Supercritical States Obtained From Ab-Initio Calculations and Molecular-Dynamics Simulations

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

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

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

Calculation of Transport-Properties of Neon in the Liquid, Supercritical, and Gaseous State by Molecular-Dynamics Simulations Applying An Abinitio Pair Potential

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

Abinitio Calculation of the Shear Viscosity of Neon in the Liquid and Hypercritical State Over a Wide Pressure and Temperature-Range

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

Abinitio Calculation of the Thermal-Conductivity of Neon in the Liquid and Hypercritical State Over a Wide Pressure Range

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

Ab initio Variational Calculations of the Vibrational Properties of Li-3+, Li2Na+, Lina2+, and Klina+

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

Abinitio Transition-Probabilities, Band Strengths and Lifetimes for the Lowest-Lying Vibrational-States of Li-3+

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.

Phase Equilibria and Gas Storage Capacity of Clathrate Hydrates of Methane + Quaternary Ammonium Salts

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

Source code for USER-CONP2 add-on for LAMMPS

Tee, Shern and Bernhardt, Debra (2022). Source code for USER-CONP2 add-on for LAMMPS. The University of Queensland. (Dataset) doi: 10.48610/6b1122a

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