Theoretical and computational Chemistry Group is actively engaged in research and has expertise in the following fields:
Atomic and Molecular Electronic Structure Calculations, Study of weak intermolecular interactions, Molecular scalar fields (molecular electrostatic potential (MESP), molecular electron density (MED))
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.
Software Development and Parallel Computing
The group is having collaborative research projects with Centre for Development of Advanced Computing (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.
The latest software development involves: An indegeneous molecular visualization package UNIVIS-2000, Molecular tailoring approach (MTA) for ab initio treatment of large molecules, a turn-key package: many body interaction energy analysis of molecular clusters (MBAC), web-based molecular property calculation utility (WEBPROP) and the most recent a cross-platform, programmable integrated development environment (IDE): MeTA
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.
- Molecular Visualization
- Information Entropy
- Rigorous inequalities in Quantum Chemistry
- Electron density in momentum space
- Molecular Hydration
- Ab initio treatment for large molecules (Molecular Tailoring Approach)
- Molecular Clusters
- Quantitative Structure Activity Relationship (QSAR)