Dr. N. Sathyamurthy

     Professor (Chemistry)
     IISER Mohali
     Knowledge city, Sector 81, SAS Nagar
     Manauli PO 140306

     Email: nsath[at]
     Tel & Fax: +91-172-2240266 (O)

Research Area: Molecular Reaction Dynamics and electronic structure calculations for diatomic anions and atomic and molecular clusters, pattern formation

Our research group has done a lot of work, computing quality ab initio potential energy surfaces for a few elementary reactions, representing them in an analytical form and investigating the reaction dynamics using the time-dependent quantum mechanical wave packet approach. Some of our favourite systems have been (He, H2+) and (H-, H2). These are prototypical reactions and also are of fundamental interest.

In recent years, we have been investigating the electronic excitation in several systems including certain carboxylic acids using the time-dependent density functional theory and examining the influence of dimer formation and hydration on the absorption maximum.

We have spent a lot of effort in studying hydrogen bonded clusters and the properties of atoms and molecules in a confined environment. Particularly worth mentioning are the studies on endohedral fullerenes and host-guest interactions therein. One of our recent discoveries has been the blue shift in stretching frequencies of molecules inside a fullerene cage. We have also demonstrated that the guest species can stabilise a cage as in CH4@(H2O)20 or in H+@C20.

Very recently, we have computed ground and excited potential energy curves for diatomic anions containing at least one hydrogen atom: H2,CH-,NH-and OH-.

We are investigating symmetry and pattern formation in flowers!

Selected Publications

  • Structure, Energetics and Reactivity of Boric Acid Nanotubes: A Molecular Tailoring Approach. M. Elango, V. Subramanian, A. P. Rahalkar, S. R. Gadre, N.Sathyamurthy, J. Phys. Chem. A 112(2008)7699-7704.
  • Host-guest interaction in endohedral fullerenes. C. N. Ramachandran, D. Roy and N. Sathyamurthy, Chem. Phys. Lett. 461(2008)87-92.
  • Importance of Coriolis coupling in isotopic branching in (He, HD+) collisions. A. K. Tiwari, S. Kolakkandy and N. Sathyamurthy, J. Phys. Chem. A 113(2009)9568-9574.
  • Stacking and spreading interaction in N-heteroaromatic systems. B. K. Mishra, J. S. Arey and N. Sathyamurthy, J. Phys. Chem. A 114(2010)9606-9616.
  • Density functional theoretic studies of host-guest interaction in gas hydrates, P. Kumar, B. K. Mishra and N. Sathyamurthy, Computational and Theoretical Chemistry 1029(2014)26-32.

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