Computational Materials Lab


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Group News


Dec 2018: Congratulations to Dr. Mingchao Wang for his work on Mg batteries published in ACS Applied Materials and Interfaces. [Link]


Dec 2018: PhD student Chutian Wang wins a unique Video Outreach Award and postdoc Dr. Yuefeng Yin wins a poster award at the recent ARC CoE FLEET annual workshop.


Oct 2018: Mahdi’s first paper on graphene-polymer composites is now online at Physical Chemistry Chemical Physics, well done Mahdi! [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