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 use of the scalar fields such as the MESP, MED lays a platform for understanding molecular reactivity, the binding patterns and other interesting principles. It is well known that electrostatic forces play an important role in the formation molecular complexes. The group is actively engaged in the study of the electrostatic principles underlying the various processes such as molecular reactivity, complex formation and facial selectivity. This involve the exploring topographical characteristics of the electrostatic potentials of atoms, ions and molecules which intern can be exploited for explaining weak intermolecular interactions. It has been demonstrated recently that the MESP can be used to study the medium and large sized weak intermolecular complexes.
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