Computational Materials Lab


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Group News


June 2018: Our recent work with Schiffrin group at Monash on understanding the electronic structure of metal–organic molecules on surfaces is not online at ACS Nano. [Link]


June 2018: Congratulations Yong and Vallabh for successfully completing their PhD presubmission and confirmation reviews, respectively.


March 2018: Jodie’s collaborative work with Bao group at Monash is accepted in Advanced Materials. Well done, Jodie! [Link]



See more on lab news here.

Welcome to the webpage of Computational Materials Lab at Monash University!


We are interested in investigating the physics and mechanics of nanoscale materials for optoelectronic, energy and structural applications. We employ a broad range of computational tools, including:

  1.    First principles quantum mechanical simulations

  2.    Large-scale molecular dynamics simulations

  3.    Continuum phase-field simulations, and

  4.    Continuum mechanics simulations.


Please visit publications page for more details.


Funding and Research Support


We gratefully acknowledge the following sources for providing us funding and support that makes our research possible.








ARC Discovery Projects          ARC Centre of Excellence FLEET             Phd Research Support










PhD Research Support         NCI, Pawsey and Monash High Performance Computing Facilities