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Dr John Kendrick
Project Leader
  • Telephone: +44 (0) 1274 236101
  • Email: j.kendrick@bradford.ac.uk

Dr Kendrick is a member of the IPI Molecular and Solid State Modelling Group.

John Kendrick obtained a PhD in theoretical chemistry from the University of Manchester. After working in Berlin at the Hahn Meitner Institute and at the EPSRC, Daresbury Laboratories, he joined ICI to work on the application of theory and modelling to industrial problems in catalysis, polymers, energetic materials and dispersants. He is a member of the American Chemical Society and a Fellow of the Royal Society of chemistry. He is treasurer for the Molecular Modelling Group of the RSC. He joined the IPI in 2005 and he is a member of the Crystal Engineering Cluster and the Computational Group.

Research interests include:

  • Theoretical Chemistry

  • Molecular Modelling

  • Crystal Structure Prediction

    • Current projects include:

  • Prediction of Crystal Structure from First Principles

  • Prediction of Infrared Spectra for Organic Molecules

  • Understanding conduction in ceramic electrolyte materials

  • Interpretation of Terahertz Spectra

  • Application of Molecular Dynamics to Phase Changes

    • The pictures illustrate possible proton migration pathways around a tetrahedra, and the associated oxygen movement calculated from density functional theory. The atoms are coloured green(Ba), red (O), turquoise
    (Ga) and grey (H).




    Recent Research papers include:

    Cooperative mechanisms of fast-ion conduction in gallium-based oxides with tetrahedral moieties
    Emma Kendrick, John Kendrick, Kevin S. Knight, M. Saiful Islam and Peter R. Slater
    Nature Materials, Letter.
    Published online: 21 October 2007
    DOI:10.1038/nmat2039

    Broadband terahertz time-domain and raman spectroscopy of explosives
    A.D. Burnett, W. Fan, P. Upadhya, J. Cunningham, H. Edwards, J. Kendrick, T. Munshi, M. Hargreaves, A.G. Davies
    Defense & Security Symposium, Orlando, Florida, USA, 9-13 April 2007. 2007

    Terahertz for Military and Security Applications V
    Editors James O. Jensen, Hong-Liang Cui
    ISBN: 0819466719
    Paperback
    SPIE Press

    Asymmetric crystal growth of alpha-resorcinol from the vapor phase: surface reconstruction and conformational Change are the Culprits
    Angewandte Chemie Int. Ed. 46 (2007) 1-5
    Jamshed Anwar, Jittima Chatchawalsaisin and John Kendrick
    DOI: 10.1002/anie.200701127

    Application of molecular modelling to determine the surface energy of mannitol
    International Journal of Pharmaceutics, 343 (2007), 173-180
    A. Saxena, I. Grimsey and J. Kendrick

    Conformational analysis of ephedrine using molecular mechanical, semi-empirical and ab initio quantum mechanical methods
    Journal of Molecular Structure: THEOCHEM 809 (2007) 11–20
    M.D. Gourlay, J. Kendrick, F.J.J. Leusen

    Vibrational spectroscopic study of budesonide
    H.G.M. Edwards , H.R.H. Ali , T. Munshi , J. Kendrick and I.J. Scowen .
    J. Raman Spectroscopy, 38 ( 2007) 903-908.

    Concerted molecular displacements in a thermally-induced solid-state transformation in crystals of DL-Norleucine
    J. Anwar, S.C. Tuble, and J. Kendrick
    J. Am. Chem. Soc. 129 (2007) 2542-2547

    Rationalization of racemate resolution: predicting spontaneous resolution through crystal structure prediction.
    Matthew D. Gourlay, John Kendrick and Frank J.J. Leusen.
    Crystal Growth & Design, 7 (2007) 56 – 63

    The GAMESS-UK electronic structure package: algorithms, developments and applications.
    M.F. Guest, I.J. Bush, H.J. Van Dam, P. Sherwood, J.M.H Thomas, J.H. Van Lenthe, R.W.A. Havenith, J. Kendrick.
    Molecular Physics, 103,719, (2005)

    Energetic Materials Chapter: Crystallization,
    A vd Heijden, J ter Horst, J. Kendrick, K-J Kim, H Krober, F. Simon, U Teipel,
    Edited by U Teipel.
    Publ Wiley ISBN 3-527-30240-9 pages 53-157, (2005).

    QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis
    P. Sherwood; A.H. de Vries, M.F. Guest, G. Schreckenbach, C.R.A. Catlow, S.A. French, A.A. Sokol, S.T. Bromley, W. Thiel, A.J. Turner, S. Billeter, F. Terstegen, S. Thiel, J. Kendrick, S.C. Rogers, J. Casci, M. Watson, F. King, E. Karlsen, M. Sjovoll, A. Fahmi, A/ Schaefer, C.J. Lennartz,
    Molecular Structure (Theochem), 632 (2003) 1-28

    Full publication list

    Invited Speaker:


  • RSC, Spring Solid State Group Meeting on Functional Oxides, UCL, London
    14-16 April 2008

  • Chemical Innovation Knowledge Transfer Meeting on Process Modelling, Runcorn, May 12 2008

  • Invited Talk to the CCP5 Meeting 2006