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  • Theoretical computations of global warming potential of gaseous species.

  • Theoretical methods based on ab initio computations are used to study molecules and clusters in vacuum and solution phases.

  • The optimised structures and conformations of the molecules and clusters are predicted.

  • Spectroscopic parameters such as infrared, Raman and NMR spectra are predicted.

  • The energetic of molecules and clusters are also studied leading to estimation of ionization energies and electron affinity among physical parameters.

  • The reactions involving these molecules and clusters are also probed with the objectives of shedding more light into mechanisms, activation barriers, thermodynamic properties and rate constants.

  • Studies are extended to novel, yet not synthesized, molecules and clusters.

    1. Quote from Shakespeare

“What's in a name? That which we call a rose By any other name would smell as sweet”

However if we change the conformation of the molecule in rose responsible for the sweetness, a rose will no more be sweet.

Therefore, studying conformations of molecules is very important and investigation behaviour new molecules, made easier using theoretical methods, lead to more avenues.

Recently, Prof Roald Hoffmann mentioned that “Science is a marvelous quest for reliable knowledge. Knowing is a pleasure in and of itself. So is creation. Predicting new molecules is simply great fun.”

Last Updated on Thursday, 25 July 2013 06:08