12 citations · 16 across the 7 of their papers we have counts for
3 papers · 1 filter
Thermodynamic calculations using reverse Monte Carlo: A computational workflow for accelerated construction of phase diagrams for metal hydrides
Swati Rana, Dayadeep S. Monder, Abhijit Chatterjee
Metal hydrides are promising candidates for hydrogen storage applications. From a materials discovery perspective, an accurate, efficient computational workflow is urgently require…
Thermodynamic calculations using reverse Monte Carlo: Simultaneously tuning multiple short-range order parameters for 2D lattice adsorption problem
Suhail Haque, Abhijit Chatterjee
Lattice simulations are an important class of problems in crystalline solids, surface science, alloys, adsorption, absorption, separation, catalysis, to name a few. We describe a f…
Reduced collinearity, low-dimensional cluster expansion model for adsorption of halides (Cl, Br) on Cu(100) surface using principal component analysis
Bibek Dash, Suhail Haque, Abhijit Chatterjee
The cluster expansion model (CEM) provides a powerful computational framework for rapid estimation of configurational properties in disordered systems. However, the traditional CEM…