Research

Dr. Mondal and co-workers have so far worked on structure, bonding, reactivity, and dynamics of clathrate hydrates, cage like molecules (C12N12 isomers and their metal doped systems, fullerene cage, etc.), ionic systems (like Be32-), boron based helical moieties etc. Mainly, they are working on the density functional theory (DFT) based studies as well as on the ab initio molecular dynamics (AIMD) simulations. Calculation of conceptual density functional theory (CDFT) based reactivity descriptors and the employment of associated electronic structure principles help to understand the stability of reported systems and their H2 trapped analogues. Using classical molecular dynamics study the stability and hydrogen trapping ability of sI clathrate hydrate crystals were revealed. Replacement of one water molecule by HF affects the structure, stability, and reactivity of unit hydrate cage structures, were also reported. With the same/similar HF doped systems, the interaction of molecular hydrogen, methane and noble gases (He, Ne and Ar) were also studied and reported. A series of molecular moieties were explored to model planar and non-planar 10-π-electron aromatic systems containing main group elements. Moreover, they are working on a few aromaticity driven phenomena. In addition to these, they have been exploring a few organometallic systems to answer underlying pertinent questions. In a postdoctoral project Dr. Mondal tried to explore the interactions of multiply doped faceted anatase TiO₂ with Polycyclic π-Molecular Systems. Currently, Dr. Mondal is working on the hydrogen trapping potential of polysaccharides and their derivatives.