The University of Western Australia

UWA Staff Profile

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Dylan Jayatilaka

Assoc/Prof Dylan Jayatilaka

Associate Professor
Molecular Sciences, School of

Contact details
School of Molecular Sciences
The University of Western Australia (M313)
35 Stirling Highway
+61 8 6488 3138
+61 8 6488 1005
Personal homepage
Room 430, Bayliss Building, Perth campus
BSc W.Aust., PhD Camb.
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.
Key research
Theoretical and computational chemistry
Together with Dr. Daniel Grimwood and Dr. Stephen Wolff I actively developed Tonto, a free computer package for doing theoretical chemistry calculations. It is written in an object oriented language ( foo) which translates into Fortran 95, and Crystal Explorer, which allows you to view Hirshfeld surfaces in crystals.

The following books may be of interest:

"Photochemistry---A Short Course", by Dylan Jayatilaka (62 pages)

"Computational Chemistry", by Dylan Jayatilaka (120 pages)

"TONTO: A System for Computational Chemistry", by Dylan Jayatilaka (242 pages)
Roles, responsibilities and expertise
Fortran programming

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

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Last updated:
Tuesday, 3 November, 2015 2:39 PM