12 citations · 16 across the 7 of their papers we have counts for
7 papers
Beyond second-long trajectory of the Trp-cage peptide generated using a Kinetic Monte Carlo model derived from molecular dynamics
Abhijit Chatterjee, Rishav Deb, Gauri Thapa +1
We present a kinetic Monte Carlo (KMC) modeling approach to describe the stochastic dynamics of a peptide molecule spanning nanosecond to second timescales. The dynamics of protein…
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…
Accelerated calculation of configurational free energy using a combination of reverse Monte Carlo and neural network models: Adsorption isotherm for 2D square and triangular lattices
Akash Kumar Ball, Swati Rana, Gargi Agrahari +1
We demonstrate the application of artificial neural network (ANN) models to reverse Monte Carlo based thermodynamic calculations. Adsorption isotherms are generated for 2D square a…
Relaxation dynamics in reverse Monte Carlo
Akash Kumar Ball, Suhail Haque, Abhijit Chatterjee
The reverse Monte Carlo (RMC) method is widely used in structural modelling and analysis of experimental data. More recently, RMC has been applied to the calculation of equilibrium…
Morphology dependent surface properties of nanostructured GaN films grown by molecular beam epitaxy
Abhijit Chatterjee, S. P. Swathi, S. M. Shivaprasad
The effect of film morphology on its surface chemistry and band structure has been analyzed for gallium nitride epitaxial films grown by molecular beam epitaxy. The film morphology…