Roy L. Johnston

Position: Professor of Computational Chemistry

Office: Haworth 204n

School of Chemistry, University of Birmingham, Edgbaston, Birmingham, B15 2TT.

+44 (0)121 414 7477

+44 (0)121 414 4403

Curriculum Vitae

My Official Web Pages

Research Area: Theoretical Chemistry

Research Summary

1. Biologically-Inspired Computational Chemistry

2. Theory and Simulation of Clusters and Nanoparticles

3. Model Studies of Protein Folding

4. Empirical Potential Energy Functions for Modelling Materials

5. Theoretical Structural Chemistry

Research Presentations


Contributor to RSC Book: The Age of the Molecule

Author of Book: Atomic and Molecular Clusters

Author of Dalton Perspective: Evolving better nanoparticles: Genetic algorithms for optimising cluster geometries

Editor of Volume: Applications of Evolutionary Computation in Chemistry (Structure & Bonding, Volume 110).

Co-editor of Volume: Nanoalloys: From Theory to Application (Faraday Discussions, Volume 138).

Co-author of Review: Nanoalloys: From Theory to Applications of Alloy Clusters and Nanoparticles
(Chem. Rev. 2008, 108, 845-910.)

Local Research Links

Theoretical Chemistry Group

Birmingham Centre for Fuel Cell and Hydrogen Research

Research and Training Centre in Physical Sciences for Health (Sci-Phy)

Nanoscale Physics Research Laboratory

Natural Computation Group

Current & Recent Research Grants

  • EPSRC Grant (EP/G070326/1) "Towards an Atomic-scale Understanding of the 3D Structure of Size-selected Clusters on Surfaces" (2009-13) - with Dr Ziyou Li & Prof. Richard E. Palmer (Nanoscale Physics, Birmingham) and Prof. Jun Yuan (York).
  • EPSRC Programme Grant (EP/I001352/1) "Simulation of Self-Assembly" (2010-15) - with Prof. Daan Frenkel, Prof. David Wales & Dr Mark Miller (Cambridge) and Dr Jonathan Doye (Oxford).
  • EPSRC Critical Mass Grant (EP/J010804/1) "TOUCAN: TOwards an Understanding of CAtalysis on Nanoalloys" (2012-17) - with Dr Gabor Csanyi and Prof. David Wales (Cambridge), Dr Francesca Baletto (Kings College London), Dr Jon Doye (Oxford) and Prof. Chris. Pickard (University College London).
  • EPSRC E-infrastructure Grant (EP/K000128/1, EP/K000233/1) "MidPlus: A Centre of Excellence for Computational Science, Engineering and Mathematics" (2012-13) - with Prof. Mark Rodger (Warwick), Prof. Jonathan Hirst (Nottingham) and Prof. Martin Dove (Queen Mary, London).
  • EPSRC Software Infrastructure Grant (EP/K038958/1) "Knowledge Led Structure Prediction for Nanostructures" (2013-18) - with Dr Scott Woodley and Dr Martijn Zwijnenburg (University College London).
  • Member of the EPSRC-funded UK Materials Chemistry HPC Consortium - coordinated by Prof. Richard Catlow and Dr. Scott Woodley (University College London).


  • COST Action MP0903 "NANOALLOY - Nanoalloys as Advanced Materials: From Structure to Properties and Applications" (2010-14). Vice Chair and Working Group Leader.
  • Host of Marie Curie Intra-European Fellow [Dr Ivailo Atanasov] (PIEF-GA-2010-272790) "PhDBiNA: Computing Phase Diagrams of Binary Nanoalloys" (2011-13).
  • HPC-Europa2 Transnational Access Programme - cpu allocations and travel funds for collaborations with: R. Ferrando (Genoa, Italy); A. Fortunelli (Pisa, Italy); J. Akola (Tempere, Finland); H. Arslan (Zonguldac, Turkey); J. C. Schoen (Stuttgart, Germany).

    Co-workers and Collaborators

    Johnston group (August 2017)
    Johnston group (December 2012)
    Johnston group (2009)
    Johnston group (2004)
    Johnston and Knowles groups (1997)

    Current Group Members

    Former Group Members

    Graduation Pictures

    Giles Turner (2002)
    Graham Cox and Gareth Rylance (2007)
    Oliver Paz-Borbon (2009)
    Lewis Smeeton & Jack Davis (2015)

    Past Visitors

    Collaborators at the University of Birmingham

    International Collaborators

    Current Teaching


    Organization of Conferences etc.

    Some Chemistry Links