Our group focuses on an unified understanding of phenomena at various length and time scales using techniques based on ab-initio and extended quantum mechanical methods. This group has contributed towards two – dimensional systems like silicene and other graphene analogues and provided a relationship between electronic structure and ground state properties. We study various aspects of both homogeneous and heterogeneous catalysis and examine the role of metal particles. Quantum mechanical tunneling including carbon tunneling is investigated in various chemical transformations. Modeling of terahertz (THz) spectra of crystal polymorphs is studied through solid – state DFT phonon calculations. Optoelectronic properties of organic molecules for Singlet Fission is actively pursued for extremely high LED efficiency. Dynamical behavior of these systems at finite temperatures are captured using approximate methods like ab-initio MD or classical MD or even reactive MD depending on the time-scale of the chemical or physical phenomenon of interest. Recent interest have been to study solvent phase exfoliation of two-dimensional materials from their bulk van der Waals state of aggregation. One of our long-term interest lies in exploring rare and unusual interactions in chemistry like nc-2e bonds or ultrashort H...H non-bonded contacts and even hypervalent species in constained environments. While, these structures have at best, fleeting existence at ambient conditions many new phases of molecules/solids remain yet to be discovered particularly in the emerging area of high pressure chemistry.

Though computational chemistry is evolving and improving, we do realize that quantitative numbers are model dependent. Hence, most importantly, to gain a qualitative picture, we are always eager to work very closely with experimentalists to refine, reframe and even refute predictions. 

         1,4- Dithiine Derivative                               Blue Phosporene                              Black Phosporene

Recent Research News 

Graphene analogues like T-graphene and tri-graphene are predicted to show very high negative thermal expansion. They contract on heating! JACS-2022 (10.1021/jacs.2c05942)

At 2 GPa, a four coordinated Fe(II) complex, Fe(CO)4 becomes square-planar with d8 configuration! (Inorg. Chem, 2022)

Post-transition state dynamics of ring-opening and N-inversion (Chem. Sci. 2022)

Molecular stiching of small fragments to produce massive 2D surfaces using Kinetic Monte-Carlo simulations and DFT, J. Phys. Chem. Lett. 2021, 12, 5, 1396–1406

Our recent research on Ultralong C-C bonds has appeared in JACS in Feb-2020 (DOI: https://pubs.acs.org/doi/10.1021/jacs.0c00181)

Alongwith the group of Prof. Vivek Poshittiwar, we found the mechanism of CO2 conversion to methane on Defective Nanosilicon (PNAS, 2020, doi: 10.1073/pnas.1917237117)

Ayan Datta awarded the B. M. Birla Science Prize for 2017 in Chemical Sciences. 

Strain Induced Topological Insulators in Methyl Decorated SiGe Films JPC Young Scientists Issue J. Phys. Chem. C, 122, 25127 (DOI: 10.1021/acs.jpcc.8b08485)