Dylan Jayatilaka

Associate Professor/ ARC Senior Research Fellow B.Sc. (UWA, Perth) Ph.D. (Cambridge, UK) Reappointed at UWA 2001 Phone: +61 08 6488 3138 Mobile : +61 0407704767 Fax: +61 08 6488 1005 Room: 430 E-mail: dylan@theochem.uwa.edu.au

Research interests

I am interested in all aspects of computational chemistry, but especially quantum chemistry.

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.

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.

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.

Software

Together with Dr. Daniel Grimwood and Dr. Stephen Wolff I actively develop the following software :

• Tonto

  is a free computer package for doing theoretical chemistry calculations. It is written in an object oriented language ( foo) which translates into Fortran 95.

• Crystal Explorer

  allows you to view Hirshfeld surfaces in crystals.

Group web page

Our group web page is www.theochem.uwa.edu.au.

Our members are: Dr. Daniel Grimwood, Dr. Stephen Wolff, Dr. Ben Corry, A/Prof. Graham Chandler, Dr. Brian Clare, and Mr. Petr Vorobyev.

Check us out.

Chem 3xx course notes

The latest copy of the lectures from the Chem 3xx Computational Chemistry course (in PDF format) can be dowloaded from here . IMPORTANT: These notes are not final until the end of the course. ALSO: the notes from the first lecture are not available just yet.

Books

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)

Publications

See our group publications page for more info.