Material functionalities at the macroscale are often determined by the synergistic and complex interplay among many elementary microscopic processes. To correctly account such microscopic interplay, and to determine the corresponding macroscopic properties a range of spatial and temporal scales need to be coupled. Theories at the microscopic level namely ab-initio quantum chemical calculations require to be coupled appropriately with the mesoscale and macroscale theories for predictive materials modeling. My interest evolves mainly with ab-initio investigation of microscopic processes, and connecting them to the concepts and techniques from thermodynamics and statistical mechanics to predict macroscale behavior.

Seclected Publications # S. Ganguly, Mukul Kabir*, B. Sanyal, and A. Mookerjee Unusual structure and magnetism in manganese oxide nanoclusters Physical Review B (Rapid Communication) 83, 020411 (2011). * Corresponding author [PRB Online] This paper was featured in Virtual Journal of Nanoscale Science & Technology, Vol-23, Issue-6 (2011). # Mukul Kabir, Timothy T. Lau, David Rodney, Sidney Yip, and Krystyn J. Van Vliet Predicting dislocation climb and creep from explicit atomistic details Physical Review Letters 105, 095501 (2010). [PRL Online] # Mukul Kabir, Timothy T. Lau, Xi Lin, Sidney Yip, and Krystyn J. Van Vliet Effects of vacancy-solute clusters on diffusivity in metastable Fe-C alloys Physical Review B 82, 134112 (2010). [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). * Corresponding author [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] This paper was featured in Virtual Journal of Nanoscale Science & Technology, Vol-14, Issue-2 (2006).