Computational Materials Lab

home          group         publications         openings

Group News

Oct 2015: Our group is awarded Discovery Project funding from the Australian Research Council for investigating electrochemistry of magnesium batteries.

Oct 2015: We are delighted that Majid, our newly minted PhD, will be joining Prof. Alexandre Tkatchenko’s group at the Fritz Haber Institute of the Max Planck Society, Berlin, as a postdoctoral researcher. [Pics]

July 2015: Yuefeng’s work on physisorption of organic molecules on graphene has been accepted for publication in the Journal of Physical Chemistry C. Congratulations Yuefeng! [Link]

See more on lab news here.

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

We investigate 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.

Magnetism in nanoparticles


Mechanical properties of 2D layered materials

Electronic and transport properties of layered 2D materials


Structural and electronic properties of next generation battery materials

Electronic origins of morphological features in metals

Current Projects

Past Projects

  1.     Structural and electronic properties of graphene and related materials

  2.     Compositional patterns in alloy quantum dots

  3.     Morphological patterning on semiconductor surfaces