The AIBN Centre for Theoretical and Computational Molecular Science (CTCMS) brings together leading researchers developing and using theories and computational techniques for molecular science from across The University of Queensland (UQ).

The four main research themes of the Centre are:

  • Theory and Algorithm Development
  • Theory and Computation: Materials
  • Theory and Computation: Fluids
  • Theory and Computation: Biomolecular Systems

Contact us

For all enquiries, please use the contact details below. +61 7 3346 3949 +61 7 3346 3992 Location: Level 2 West, AIBN (Building 75)

CTCMS aims to reply to all enquiries within 1-2 working days. If you do not receive a reply within this time, please call us.

CTCMS Members

CTCMS is a virtual centre and members participate in the CTCMS, while holding their substantial positions in relevant Schools, Institutes and Centres within UQ. UQ has a notable strength in the area of theoretical and computational molecular science (TCMS), and CTCMS membership includes world leaders with a wide range of expertise.

Centre members collaborate in a range of research projects that span development of new theory, development of algorithms and their implementation, application of new and established techniques to problems in chemistry, physics, biomolecular systems and materials science and engineering. Membership of CTCMS provides a forum for engaging with leaders in the field; networking, communication, mentoring and collaboration. It is proactive in identifying opportunities that will benefit researchers in the field including involvement in national and international initiatives and facilitation of joint applications. It also plays a role in the development and delivery of courses in TCMS.

Members contribute to the Centre through involvement in activities, communication of opportunities and organisation and/or delivery of theoretical and computational molecular science conferences, workshops and courses.

UQ academic staff who are interested in being part of the Centre should contact Debra Bernhardt

Participating group leaders


  • Bernardi, Stefano
  • Bui, Ann
  • Connors, Natalie
  • Corbett, Michael
  • Hussain, Tanveer
  • Kassal, Ivan
  • Middelberg, Anton
  • Rohmann, Christoph
  • Schaller, Andrea

Steering Commitee

  • Debra Bernhardt
  • Marlies Hankel
  • Veronica Martinez
  • Cheng Zhang
  • Michael Yu
  • Ben Powell
  • Alan Mark
  • Suresh Bhatia