Computational Materials Lab


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Group News


Dec 2019: Our recent work on magnesium battery electrolytes is now accepted in the Journal of Physical Chemistry Letters. Congratulations to Vallabh, Mingchao and Jodie, well done! [Link]


Nov 2019: We say goodbye to Aayush after he successfully defended his thesis, and now moving to U Penn, USA, as a postdoc. Really proud of his research.


Oct 2019: Our recent work with Schiffrin group at Monash on electric field control of molecular charge states in 2D nanoarrays is now online at ACS Nano. [Link]


Our collaborative work on rechargeable magnesium batteries, with Reza Shahbazian-Yassar’s group at University of Illinois, Chicago, is accepted in ACS Applied Energy Materials. [Link]


Aug 2019: Well done, Dr Yuefeng for publishing his spin texture work in npj Quantum Materials. A top journal for the top work! [Link]


Zezhong’s great work on resolving FCC/HCP interfaces in Alumimium alloys is now online at Acta Materialia. [Link]


See more on group 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