MECSim Publications

MECSim Publications

Gareth F. Kennedy, Alan M. Bond, Alexandr N. Simonov: Modelling ac voltammetry with MECSim: facilitating simulation-experiment comparisons Current Opinion in Electrochemistry, 1, 1, 140-147 (2017)

Gareth F. Kennedy, Jie Zhang and Alan M. Bond: Automatically identifying electrode reaction mechanisms using deep neural networks. Anal. Chem. 91, 19, 12220-12227 (2019)

Luke Gundry, Gareth F. Kennedy, Jonathan Keith, Martin Robinson, David Gavaghan, Alan M. Bond, Jie Zhang: A Comparison of Bayesian Inference Strategies for Parameterisation of Large Amplitude AC Voltammetry Derived from Total Current and Fourier Transformed Versions ChemElectroChem 8 (12), 2238-2258 (2021)

Luke Gundry, Gareth F. Kennedy, Alan M. Bond, Jie Zhang: Inclusion of multiple cycling of potential in the deep neural network classification of voltammetric reaction mechanisms Faraday Discussions 233, 44-57 (2022)

Luke Gundry, Gareth F. Kennedy, Alan M. Bond, Jie Zhang: Establishing zone regions in cyclic voltammetry using unsupervised machine learning Journal of Electroanalytical Chemistry 942, 117551 (2023)

Known publications using MECSim

Jiezhen Li, Gareth F. Kennedy, Luke Gundry, Alan M. Bond, and Jie Zhang: Application of Bayesian Inference in Fourier-Transformed Alternating Current Voltammetry for Electrode Kinetic Mechanism Distinction. Anal. Chem., 91, 8, 5303-5309 (2019)

Jiezhen Li, Gareth F. Kennedy, Alan M. Bond, and Jie Zhang: Demonstration of Superiority of the Marcus–Hush Electrode Kinetic Model in the Electrochemistry of Dissolved Decamethylferrocene at a Gold-Modified Electrode by Fourier-Transformed Alternating Current Voltammetry. J. Phys. Chem. C, 122 (16), 9009–9014 (2018)

Tom Peachey, Elena Mashkina, Chong-Yong Lee, Colin Enticott, David Abramson, Alan M. Bond, Darrell Elton, David J. Gavaghan, Gareth P. Stevenson, Gareth F. Kennedy: Leveraging e-Science infrastructure for electrochemical research Philos. Transact. A Math. Phys. Eng. Sci. 369, 3336 (2011)

Chong-Yong Lee, John P. Bullock, Gareth F. Kennedy, Alan M. Bond: Effects of Coupled Homogeneous Chemical Reactions on the Response of Large - Amplitude AC Voltammetry: Extraction of Kinetic and Mechanistic Information by Fourier Transform Analysis of Higher Harmonic Data J. Phys. Chem. A, 114, 10122 (2010)

Muhammad J. A. Shiddiky, Angel. A. J. Torriero, Chuan Zhao, Iko Burgar, Gareth Kennedy, Alan M. Bond: Nonadditivity of Faradaic Currents and Modification of Capacitance Currents in the Voltammetry of Mixtures of Ferrocene and the Cobaltocenium Cation in Protic and Aprotic Ionic Liquids J. AM. CHEM. SOC., 131, 7976 (2009)

Anastassija Konash, Alexander R. Harris, Jie Zhang, Darrell Elton, Mark Hyland, Gareth Kennedy, Alan M. Bond: Theoretical and experimental evaluation of screen - printed tubular carbon ink disposable sensor well electrodes by dc and Fourier transformed ac voltammetry J Solid State Electrochem, 13, 551 (2009)

A. M. Bond, E. A. Mashkina, A. N. Simonov, “A Critical Overview of Methods Available for Quantitative Evaluation of Electrode Kinetics at Stationary Macrodisk Electrodes” in: Developments in Electrochemistry – Science Inspired by Martin Fleischmann, Editor: D. Pletcher, Z.-Q. Tian, D. E Williams, John Wiley & Sons, Ltd.: Chichester, 2014; pp. 21-47.

A. N. Simonov, J. K. Holien, J. C. I. Yeung, A. D. Nguyen, C. J. Corbin, J. Zheng, V. L. Kuznetsov, R. J. Auchus, A. J. Conley, A. M. Bond, M. W. Parker, R. J. Rodgers, L. L. Martin. Mechanistic scrutiny identifies a kinetic role for cytochrome b5 regulation of human cytochrome P450c17. PLoS One 2015. In press.

H. Adamson, A. N. Simonov, M. Kierzek, R. Rothery, J. Weiner, A. M. Bond, A. Parkin, Electrochemical Evidence that Pyranopterin Redox Chemistry Plays a Vital Role in Controlling the Catalysis of a Sulfite Oxidase Fold Enzyme. Proc. Natl. Acad. Sci. 2015. DOI: 10.1073/pnas.1516869112.

A. M. Bond, D. Elton, S. Guo, E. A. Mashkina, A. N. Simonov, J. Zhang, An integrated instrumental and theoretical approach to quantitative electrode kinetic studies based on Large Amplitude Fourier Transformed a.c. Voltammetry: a mini-review. Electrochem. Comm. 2015, 57, 78-83. DOI: 10.1016/j.elecom.2015.04.017.

A. N. Simonov, J. F. Boas, M. A. Skidmore, E. A. Mashkina, C. M. Forsyth, M. Bown, A. M. Bond. Redox levels of a closo-osmaborane: A Density Functional Theory, Electron Paramagnetic Resonance and Electrochemical Study. Inorg. Chem. 2015. DOI: 10.1021/ic503027g.

A. N. Simonov, E. A. Mashkina, P. J. Mahon, K. B. Oldham, A. M. Bond. Determination of diffusion coefficients from semiintegrated d.c. and a.c. voltammetric data: Overcoming the edge effect at macrodisc electrodes. J. Electroanal. Chem. 2015, 744, 110–116. DOI: 10.1016/j.jelechem.2015.02.020.

A. N. Simonov, G. P. Morris, E. A. Mashkina, B. Bethwaite, K. Gillow, R. E. Baker, D. J. Gavaghan, A. M. Bond. Inappropriate use of the quasi-reversible electrode kinetic model in simulation-experiment comparisons of voltammetric processes that approach the reversible limit. Anal. Chem. 2014, 86, 8408-8417. DOI: 10.1021/ac5019952.

E. A. Mashkina, A. N. Simonov, A. M. Bond, Optimisation of windowing for harmonic recovery in Large-Amplitude Fourier Transformed a.c. voltammetry. J. Electroanal. Chem. 2014, 732, 86-92. DOI: 10.1016/j.jelechem.2014.08.028.

A. N. Simonov, P. Kemppinen, C. Pozo, A. Bilic, J. F. Boas, A. Scully, A. Attia, E. Mashkina, K. N. Winzenberg, S. E. Watkins, A. M. Bond. Aggregation of a Dibenzo[b,def]chrysene Based Organic Photovoltaic Material in Solution. J. Phys. Chem. B 2014, 118, 6839−6849. DOI: 10.1021/jp501220v.

K. B. Oldham, J. C. Myland, A. M. Bond, E. A. Mashkina, A. N. Simonov. The aperiodic current, and its semiintegral, in reversible a.c. voltammetry: Theory and experiment. J. Electroanal. Chem. 2014, 719, 113-121. DOI: 10.1016/j.jelechem.2014.01.036.

A. N. Simonov, W. Grosse, E. A. Mashkina, B. Bethwaite, J. Tan, D. Abramson, G. G. Wallace, S. E. Moulton, A. M. Bond. New insights into the analysis of the electrode kinetics of flavin adenine dinucleotide redox centre of glucose oxidase immobilized on carbon electrodes. Langmuir 2014, 30, 3264-3273. DOI: 10.1021/la404872p.

O. Abdul-Rahim, A. N. Simonov, J. F. Boas, T. Rüther, D. J. Collins, P. Perlmutter, A. M. Bond, “Studies on the nuances of the electrochemically induced room temperature isomerization of cis‑stilbene in acetonitrile and ionic liquids”. J. Phys. Chem. B 2014, 118, 3183-3191. DOI: 10.1021/jp500786j.

G. P. Morris, A. N. Simonov, E. A. Mashkina, R. Bordas, K. Gillow, R. E. Baker, D. J. Gavaghan, A. M. Bond. A Comparison of Fully Automated Methods of Data Analysis and Computer Assisted Heuristic Methods in an Electrode Kinetic Study of the Pathologically Variable [Fe(CN)6]3−/4− Process by AC Voltammetry. Anal. Chem. 2013, 85, 11780−11787. DOI: 10.1021/ac4022105.

O. Abdul-Rahim, A. N. Simonov, T. Rüther, J. F. Boas, A. A. J. Torriero, D. J. Collins, P. Perlmutter, A. M. Bond, “The Observation of Dianions Generated by Electrochemical Reduction of trans-Stilbenes in Ionic Liquids at Room Temperature”. Anal. Chem. 2013, 85, 6113-6120. DOI: 10.1021/ac400915z.

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