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


  • 5555 Citations
  • 29 h-Index
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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


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

Fingerprint Dive into the research topics where Dylan Jayatilaka is active. These topic labels come from the works of this person. Together they form a unique fingerprint.

  • 3 Similar Profiles
Molecular crystals Chemical Compounds
Wave functions Chemical Compounds
Carrier concentration Chemical Compounds
Molecules Chemical Compounds
Atoms Chemical Compounds
Crystals Chemical Compounds
X rays Chemical Compounds
crystals Physics & Astronomy

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Research Output 1994 2019

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

Electric fields
2 Citations (Scopus)

Metal functionalized inorganic nano-sheets as promising materials for clean energy storage

Alhameedi, K., Karton, A., Jayatilaka, D. & Hussain, T., 31 Mar 2019, In : Applied Surface Science. 471, p. 887-892 6 p.

Research output: Contribution to journalArticle

Binding energy
Energy storage
Doping (additives)
Alkali Metals

Reversible hydrogen storage properties of defect-engineered C4N nanosheets under ambient conditions

Alhameedi, K., Hussain, T., Bae, H., Jayatilaka, D., Lee, H. & Karton, A., 1 Nov 2019, In : Carbon. 152, p. 344-353 10 p.

Research output: Contribution to journalArticle

Hydrogen storage
Doping (additives)
19 Citations (Scopus)
84 Downloads (Pure)

Accurate Lattice Energies for Molecular Crystals from Experimental Crystal Structures

Thomas, S. P., Spackman, P. R., Jayatilaka, D. & Spackman, M. A., 13 Mar 2018, In : Journal of Chemical Theory and Computation. 14, 3, p. 1614-1623 10 p.

Research output: Contribution to journalArticle

Open Access
Molecular crystals
lattice energy
Crystal lattices
Crystal structure
9 Citations (Scopus)

A Variety of Bond Analysis Methods, One Answer? An Investigation of the Element-Oxygen Bond of Hydroxides HnXOH

Fugel, M., Beckmann, J., Jayatilaka, D., Gibbs, G. V. & Grabowsky, S., 20 Apr 2018, In : CHEMISTRY-A EUROPEAN JOURNAL. 24, 23, p. 6248-6261 14 p.

Research output: Contribution to journalArticle

Projects 2000 2015