Theoretical and Computational Chemistry Group

The research group at Department of Chemistry was started by Professor Shridhar Gadre about 21 years ago. Now, also been contributed by Dr. Shridhar Gejji. The group is actively engaged in research and has expertise in the following fields:

The group is having collaborative research projects with Mahindra British Telecom (MBT), C-DAC. It involves the development of various software packages (sequential and parallel version) viz. ab initio package INDMOL, the property calculation package INDPROP, modules (including simulated annealing, genetic algorithm etc methods of optimization) of an electrostatics based model, EPIC to study weak intermolecular interactions.

Molecular and the property visualization is the most crucial step in understanding the structure, similarity and the reactivity of any atomic and molecular system. The group has its own in-house developed package UNIVIS-2000, an indigenous software for molecule and property visualization. UNIVIS-2000 runs on Windows-95, 98 and NT platforms and is available FREE for academic users.

Click here to know more about UNIVIS-2000.

In addition to this, we also work in

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