Computational Materials Lab

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Lab News

March 2014: Our recent paper on plasmon resonance in 2D MoO3 is accepted for publication in Advanced Materials. [Link]

December 2013: Our work on selective CO2 capture using porous metal organic frameworks is accepted for publication in the Journal of Physical Chemistry C. [Link]

November 2013: Our recent paper on kinetics of Li in graphene scaffolds is accepted for publication in ACS Applied Materials and Interfaces. [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.

Open Positions

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