Most material functionalities are determined by the complex interplay of many elementary processes, and not only by the individual properties of each process alone. To correctly account the interplay a large range of length and time scales need to be described. Therefore, theories at the microscopic level namely ab-initio quantum chemical calculations require to be linked appropriately with mesoscale and macroscale theories for predictive materials modeling. My interest evolves mainly with ab-initio investigation of materials, and in cases, connecting them with the concepts and techniques from statistical mechanics and thermodynamics to predict macroscale behavior. To accomplish this, I use a range of theories like - Density Functional Theory (DFT), Nudged Elastic Band (NEB) method and kinetic Monte Carlo (kMC) etc.

Seclected Publications # S. Datta, M. Kabir, S. Ganguly, B. Sanyal, T. Saha-Dasgupta, and A. Mookerjee Structure, bonding, and magnetism of cobalt clusters from first-principles calculations Physical Review B 76, 014429 (2007). [PRB Online] # Mukul Kabir, D. G. Kanhere and Abhijit Mookerjee Emergence of noncollinear magnetic ordering in small magnetic clusters: Mn_n and As@Mn_n Physical Review B 75, 214433 (2007). [PRB Online] # Mukul Kabir, Abhijit Mookerjee and D. G. Kanhere Structure, electronic properties, and magnetic transition in manganese clusters Physical Review B 73, 224439 (2006). [PRB Online] # Mukul Kabir, D.G. Kanhere, and Abhijit Mookerjee Large magnetic moments and anomalous exchange coupling in As-doped Mn clusters Physical Review B 73, 075210 (2006). [PRB Online] # Mukul Kabir, Abhijit Mookerjee and A. K. Bhattacharya Structure and stability of Copper clusters : A tight-binding molecular dynamics study. Physical Review A 69, 043203 (2004). [PRA Online]