Dylan Jayatilaka

Dr, Prof., BSc W.Aust., PhD Camb.

  • The University of Western Australia (M313), 35 Stirling Highway, Room 430, Bayliss Building, Perth campus

    6009 Perth


  • 7152 Citations
  • 32 h-Index
1994 …2020

Research output per year

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Personal profile


Associate Professor Dylan Jayatilaka completed his Bachelor of Science at The University of Western Australia and his PhD at Cambridge University in the United Kingdom. He was appointed at UWA in 2001.

Roles and responsibilities

Fortran programming

Current projects

I am interested in all aspects of theoretical and computational chemistry, but especially quantum chemistry. I have close links with Professor Mark Spackman and Dr Ben Correy.
My main interest now is in deriving electronic wavefunctions from scattering experiments, such as the X-ray diffraction experiment, the polarised nuetron diffraction experiment, the electron diffraction experiment, and the (e,2e) scattering experiment. The basic idea is to derive wavefunctions that exactly reproduce the results of these experiments, for more accurate modelling. Currently, in collaboration with Professor Spackman, I am interested in calculating refractive indices and non-linear optical properties for molecular crystals.
I am also interested in developing new quantum chemical calculation methods, including new methods for open shell systems, new non-orthogonal determinant methods, new integral methods, and new methods for solid state quantum chemistry. These methods will extend the type of calculations that we can do.
I am also interested in visualization and graphics. We have also developed a graphical user interface called "Crystal Explorer" for displaying and manipulating crystal structures and "Hirshfeld Surfaces". These surfaces can be used to enhance our understanding of crystal packing in molecular crystals and it has become very popular. Below is an interactive picture showing various colour coded functions mapped onto a Hirshfield interface for 3-amino phenol.

Teaching overview

CHEM3308 Industrial Chemistry (Unit Co-ordinator)
CHEM1104 Biological Inorganic and Physical Chemistry
CHEM3302 Structure Determination in Chemistry
CHEM3310 Environmental Chemistry


Theoretical and computational chemistry

Research expertise keywords

  • Theoretical and computational chemistry
  • Quantum chemistry
  • Crystal structure analysis
  • X-ray diffraction
  • Neutron diffraction
  • Scientific computing
  • Numerical analysis
  • Data analysis
  • Fortran programming

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Research Output

fragHAR: towards ab initio quantum crystallographic X-ray structure refinement for polypeptides and proteins

Bergmann, J., Davidson, M., Oksanen, E., Ryde, U. & Jayatilaka, D., Mar 2020, In : IUCrJ. 7, Part 2

Research output: Contribution to journalArticle

Open Access
  • 35 Downloads (Pure)

    Post-Hartree-Fock methods for Hirshfeld atom refinement: are they necessary? Investigation of a strongly hydrogen-bonded molecular crystal

    Wieduwilt, E. K., Macetti, G., Malaspina, L. A., Jayatilaka, D., Grabowsky, S. & Genoni, A., 5 Jun 2020, In : Journal of Molecular Structure. 1209, 127934.

    Research output: Contribution to journalArticle

  • 1 Citation (Scopus)

    Bridging Crystal Engineering and Drug Discovery by Utilizing Intermolecular Interactions and Molecular Shapes in Crystals

    Spackman, P. R., Yu, L. J., Morton, C. J., Parker, M. W., Bond, C. S., Spackman, M. A., Jayatilaka, D. & Thomas, S. P., 6 Aug 2019, In : Angewandte Chemie - International Edition.

    Research output: Contribution to journalArticle

  • 1 Citation (Scopus)

    Comment on "Inter/Intramolecular Bonds in TH5+ (T = C/Si/Ge): H-2 as Tetrel Bond Acceptor and the Uniqueness of Carbon Bonds"

    Susli, M., Alhameedi, K. & Jayatilaka, D., 24 Oct 2019, In : Journal of Physical Chemistry A. 123, 42, p. 9242-9243 2 p.

    Research output: Contribution to journalEditorial

    1 Citation (Scopus)

    Measurement of Electric Fields Experienced by Urea Guest Molecules in the 18-Crown-6/Urea (1:5) Host-Guest Complex: An Experimental Reference Point for Electric-Field-Assisted Catalysis

    Shi, M., Thomas, S., Hathwar, V. R., Edwards, A. J., Piltz, R. O., Jayatilaka, D., Koutsantonis, G., Overgaard, J., Nishibori, E., Iversen, B. & Spackman, M., 7 Mar 2019, In : Journal of the Amercian Chemical Society. 141, 9, p. 3965-3976 12 p., 10.1021/jacs.8b12927.

    Research output: Contribution to journalArticle

    Open Access
  • 7 Citations (Scopus)
    46 Downloads (Pure)