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


  • 4516 Citations
  • 27 h-Index
If you made any changes in Pure these will be visible here soon.

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 Fingerprint is based on mining the text of the person's scientific documents to create an index of weighted terms, which defines the key subjects of each individual researcher.

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

Network Recent external collaboration on country level. Dive into details by clicking on the dots.

Projects 2000 2015

Research Output 1994 2018

7 Citations

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

Molecular crystals
lattice energy
Crystal lattices
Crystal structure

Bond orders for intermolecular interactions in crystals: charge transfer, ionicity and the effect on intramolecular bonds

Alhameedi, K., Karton, A., Jayatilaka, D. & Thomas, S., Sep 2018, In : IUCrJ. 5, 5, p. 635-646

Research output: Contribution to journalArticle

Charge transfer
charge transfer

Covalency and Ionicity Do Not Oppose Each Other—Relationship Between Si−O Bond Character and Basicity of Siloxanes

Fugel, M., Hesse, M. F., Pal, R., Beckmann, J., Jayatilaka, D., Turner, M. J., Karton, A., Bultinck, P., Chandler, G. S. & Grabowsky, S., 12 Oct 2018, In : Chemistry - A European Journal. 24, 57, p. 15275-15286 12 p.

Research output: Contribution to journalArticle

Hydrogen bonds

Is it Reasonable to Obtain Information on the Polarizability and Hyperpolarizability only from the Electron Density?

Jayatilaka, D., Jha, K. K. & Munshi, P., 1 Jan 2018, In : Australian Journal of Chemistry. 71, 4, p. 295-306 12 p.

Research output: Contribution to journalArticle

Carrier concentration
Ground state
Density functional theory

Linear MgCp∗2 vs Bent CaCp∗2: London Dispersion, Ligand-Induced Charge Localizations, and Pseudo-Pregostic C-H⋯Ca Interactions

Pal, R., Mebs, S., Shi, M. W., Jayatilaka, D., Krzeszczakowska, J. M., Malaspina, L. A., Wiecko, M., Luger, P., Hesse, M., Chen, Y. S., Beckmann, J. & Grabowsky, S., 7 May 2018, In : Inorganic Chemistry. 57, 9, p. 4906-4920 15 p.

Research output: Contribution to journalArticle

Crystal structure