The University of Western Australia
Assoc/Prof Dylan Jayatilaka
Associate Professor
Contact details
| Address | Chemistry The University of Western Australia (M313) 35 Stirling Highway CRAWLEY WA 6009 Australia |
|---|---|
| Phone | 6488 3138 |
| Fax | 6488 1005 |
| dylan.jayatilaka@uwa.edu.au | |
| Personal homepage | http://www.theochem.uwa.edu.au/people/DylanJayatilaka/ |
Location
Room 430, Molecular and Chemical Sciences Building, Crawley campus
Biography
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
Major research interests
- Computational chemistry
- Theoretical chemistry
- Crystal structure analysis
- X-ray diffraction analysis
Qualifications
BSc W.Aust., PhD Cantab.
Publications
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)
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
Teaching
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.
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
