Welcome to the Computational Inorganic Chemistry Group


       From left Jugal Kumawat, Vipin Raj K, Subhrashis Banerjee,Mrityunjay Tiwari, Shantanu Kadam,  Dr.Kumar Vanka,Yuvraj Dangat , Tamal Das, Manoj Mane, Amrita Pal and Shailja Jain


We Investigate Chemical Phenomena With Molecular Modeling and mainly use Density Functional Theory and Ab Initio Nanoreactor Dynamics


Research areas


  •    Physical Chemistry

  •  Computational Inorganic chemistry
  •  Theory and Computational Science
  •  Organometallic catalysis
  •  Covalent Interactions
  •  Small molecule activation
  •  Ab Initio Nanoreactor Dynamics
  • We work in the field of theoretical and computational chemistry, employing full quantum mechanical methods such as density functional theory (DFT) to understand processes occurring in Inorganic systems. The effective means for small molecule activation using inorganic complexes, new insights into mechanisms for organometallic catalysts, and the design of new systems that can exhibit metal-ligand cooperativity are some of the problems that we are currently interested in finding answers to. Our group also does work in developing methods for doing effective stochastic simulations of chemical systems. We also started Ab Initio molecular dynamics with the help of newly developed nanoreactor approach!!


  • Dr. Kumar Vanka
    Office: "Convergence" Molecular Synthesis and Modeling Building
    National Chemical Laboratory
    Dr. Homi Bhabha Road
    Pune 411008, India
    Phone +91 20 2590 2083
    Fax +91 20 2590 2636