Structure-property relations in molecular crystals

Exploring the world of crystalline materials


The stability and properties of these materials are directly linked to the structure and interactions in crystals. Advanced crystallographic techniques allow us to probe structure of crystalline materials at extreme conditions of pressure and temperature as well as to probe subtle features of electron/orbital densities and bonding in molecules.

To explore the physical chemistry molecular solids, this project will bridge two areas of research: Quantum crystallography and Crystal engineering. Quantum crystallography is an emerging area developed in UWA, which provides a way to experimentally obtain quantum chemical wavefunctions of molecules in crystals – termed as X-ray wavefunctions.

Crystal engineering is an area of research where the detailed knowledge of intermolecular interactions is utilized for the design and formulation of new crystalline forms with useful properties. By combining these two techniques, the project will explore both fundamental and application-oriented research problems relevant to molecular materials.



The research in our group will involve both experimental and computational work with a major component of X-ray and neutron diffraction data analysis and computational modelling.

Project goals:

  • explore the structure-stability-property relations for molecular crystals
  • develop methods in quantum crystallography for applications in crystal engineering

The successful PhD applicant will be involved with:

  • cutting-edge crystallographic experiments (high resolution X-ay and neutron diffraction) 
  • computational modelling related to quantum crystallography research
  • design new solid-state forms of crystalline materials ranging from drugs to organic semiconductor materials

For more information visit my personal homepage.

Suggested readings

  • S. Grabowsky, A. Genoni, H-B. Bürgi, Chem. Sci., 2017,8, 4159-4176.
  • Sajesh P. Thomas, K. Satheeshkumar, G. Mugesh and T. N. Guru Row, Chem. Eur. J., 2015, 21, 6793.
  • Sajesh P. Thomas, Ming W. Shi, George A. Koutsantonis, Dylan Jayatilaka, Alison J Edwards, Mark A Spackman, Angewandte Chemie, 2017, 56, 8468.
  • Sajesh P. Thomas, A. Grosjean, G. R. Flematti, A. Karton, A. N. Sobolev, A. J. Edwards, R. O. Piltz, B. B. Iversen, G. A. Koutsantonis, M. A. Spackman, Angewandte Chemie, 2019, 131, 10361.


Research team leader: Dr Sajesh Thomas

I am an experimental physical chemist and crystallographer.
I will start my research at School of Molecular Sciences as an ARC-DECRA fellow by March 2021. My research focus is on structure-property relations in molecular crystals using high resolution X-ray quantum crystallography and crystal engineering approaches. I am interested in understanding and manipulating intermolecular interactions in crystals towards the design of efficient solid forms of drugs and functional materials.


Funding and Collaborations


  • Discovery Early Career Researcher Awards (DECRA) by ARC - $393,116 over three years (2021-2024)

External Collaborators:


How to Apply 

Check criteria
  • To be accepted into the Doctor of Philosophy, an applicant must demonstrate they have sufficient background experience in independent supervised research to successfully complete, and provide evidence of English language proficiency
  • Requirements specific to this project:
    • Motivated students interested in physical chemistry (experimental and computational)
    • Background in computational chemistry/analytical chemistry is an advantage
    • Basic computational skills - familiarity with Unix-like OS (such as Linux), and programming languages such as MATLAB or Python will be an advantage (but not essential)
Submit enquiry to research team leader 
  • Contact the research team leader by submitting an Expression of Interest form via the button below
  • After you have discussed your project with the research team leader, contact [email protected] to proceed with your application


Scholarship specific to this project
  • a $5,000p.a. top-up scholarship from ARC may also be awarded to the successful applicant
Domestic students

All domestic students may apply for Research Training Program and University Postgraduate Awards (UPA) scholarships

International students

A range of scholarships are available from international organisations and governments. The full list, organised by country, is available on the Future Students website.

In addition, all international students may apply for International Research Training Program scholarships.

Indigenous students
Indigenous students are encouraged to apply for Indigenous Postgraduate Research Supplementary Scholarships.
Forrest Foundation scholarships
All international and Australian students who wish to study towards the degree of Doctor of Philosophy (PhD) at The University of Western Australia may apply for Forrest Scholarships.