Computational Chemical and Materials Sciences

Computational Chemical and Materials Sciences

The Computational Chemical and Materials Sciences (CCMS) group develops and applies modern computational and mathematical capabilities for the understanding, prediction and control of chemical and physical processes ranging from the molecular to the nanoscale, to full-size engineering applications, using a multidisplinary approach that integrates chemistry, physics, materials science, mechanical engineering, and biology. Additionally, the CCMS group is the core of the Nanomaterials Theory Institute at the Center for Nanophase Materials Sciences, where work is focused toward using theory and multiscale simulations and modeling for providing interpretive and predictive frameworks for virtual design and understanding of novel nanoscale materials with specific and/or emergent properties.


Mixed electrochemical–ferroelectric states in nanoscale ferroelectrics

Ferroelectricity on the nanoscale has been the subject of much fascination in condensed-matter physics for over half a century. In recent years, multiple reports claiming ferroelectricity in...

Amidine-Functionalized Poly(2-vinyl-4,4-dimethylazlactone) for Selective and Efficient CO2 Fixing

Development of novel polymeric materials capable of efficient CO2 capture and separation under ambient conditions is crucial for cost-effective and practical industrial applications. Here we report...

Control of electronic properties of 2D carbides (MXenes) by manipulating their transition metal layers

In this study, a transition from metallic to semiconducting-like behavior has been demonstrated in two-dimensional (2D) transition metal carbides by replacing titanium with molybdenum in the outer...


  • Ab-initio materials simulation
  • Applied mathematics
  • Bio-nano science
  • Computational biology and biophysics
  • Correlated electron materials
  • Energy storage materials
  • Engineering and transportation technology
  • Magnetisim and magnetrotransport in nanostructures
  • Mechanics of materials
  • Mesoscale models of deformation and dislocation
  • Nanoscale charge transport
  • Soft materials (polymers)
  • Superconductivity