Welcome to the Computational Inorganic Chemistry Group

Visit our new group website 

    

 

Research areas:

 

Density Functional Theory

Physical Chemistry

Computational Inorganic chemistry

Theory and Computational Science

Organometallic catalysis

Non 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
E-mail: k.vanka@ncl.res.in

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