Computer-aided chemical design

We work in the fast-growing field of computer-aided chemical design. We use state-of-the-art quantum chemistry calculations to identify and explain the mechanism, kinetics and thermodynamics of complicated multi-step chemical processes - information that is difficult (often impossible) to obtain via experiment alone. We then use this information to design in silico new chemical reagents to improve the efficiency of an existing process or, in some cases, allow new chemical products to be made. We are currently involved in investigating the effects of electric fields on chemical reactions, studying the extraordinary catalytic power of enzymes, designing materials with tuneable debonding properties and improved stability to degradation, and designing reagents to control stereochemistry of polymers produced in free radical polymerization. We work in close collaboration with many experimental groups (including industry), who put our chemical designs into practice, and we are members of the ARC Centre of Excellence for Electromaterials Science. We have also established an experimental laboratory specializing polymer chemistry for testing our theoretical predictions in house.


Selected publications

  • Gryn'ova G., Marshall D.L., Blanksby S.J., & Coote M.L. (2013) Switching Radical Stability By pH-Induced Orbital Conversion Nature Chem., 5, pp. 474-481..
  • Gryn’ova G., Coote M.L. (2013) Origin and scope of long-range stabilizing interactions and associated SOMO-HOMO conversion in distonic radical anions J. Am. Chem. Soc., 135, pp. 15392-15403.
  • Lee R., Coote M.L. (2013) New insights into 1,2,4-trioxolane stability and the crucial role of ozone in promoting polymer degradation Phys. Chem. Chem. Phys., 15, pp. 16428-16431.
  • Noble B.B., Coote M.L. (2013) First Principles Modelling of Free-Radical Polymerization Kinetics Int. Rev. Phys. Chem., 32, 467-512.
  • Gryn'ova G., Lin C.Y., Coote M.L. (2013) Which Side-Reactions Compromise Nitroxide Mediated Polymerization? Polym. Chem., 4, 3744-3754.
  • Guimard N.K., Ho J., Brandt J., Lin C.Y., Namazian M., Mueller J.O., Oehlenschlager K.K., Hilf S., Lederer A., Schmidt F.G., Coote M.L., & Barner-Kowollik C (2013) Harnessing Entropy to Direct the Bonding/Debonding of Polymer Systems Based on Reversible Chemistry Chem. Sci., 4, 2752-2759.
  • Noble B. B., Smith L. M., & Coote M.L., The Effect of LiNTf2 on the Propagation Rate Coefficient of Methyl Methacrylate Polym. Chem., (2014), 5, 4974-4983
  • Oehlenschlaeger, K. K., Mueller, J. O., Brandt, J., Hilf, S., Lederer, A., Wilhelm, M., Graf, R., Coote, M. L., Schmidt, F. G., & Barner-Kowollik, C. (2014) Adaptable Hetero Diels-Alder Networks for Fast Self-Healing under Mild Conditions Adv. Mater., 26, 3561-3566.
  • Marenich A.V., Ho J., Coote M.L., Cramer C.J., & Truhlar D. G., Computational Electrochemistry: Prediction of Liquid-Phase Reduction Potentials (2014) Phys. Chem. Chem. Phys., (2014), 16, 15068-15106.
  • Bloch, W.M., Burgun, A., Coghlan, C.J., Lee, R., Coote, M.L., Doonan, C.J., & Sumby, C.J. (2014) Capturing Snapshots of Inorganic Chemistry in Metal-Organic Frameworks Nature Chem., 6, 906-912.
  • For an up to date list see

Updated:  28 March 2017/Responsible Officer:  Director, RSC/Page Contact:  Web Admin, RSC