Director: Dr. Susmita De

The passage from atom, molecule, and nano-particle to bulk matter has emerged as the natural continuum requiring fundamental understanding based on Physics, Chemistry and Biology and an understanding of this evolution needs all the three components of research, viz. theory, experiment and computation. Thus computer-based simulations form an integral part of modern research methodology. Institutions across the world are gearing up to avail the challenging opportunities provided by this new tool. The need for computation in all areas of research and teaching at the University had been felt for long. With this view, the Laboratory of Computational Chemistry was established in the Department in the year 2006 utilizing the FIST grant (Rs. 5 Lakhs).Work leading to ten Ph. D., seven M. Phil. and 14 M.Sc. degree projects has been successfully carried out utilizing this facility. At present six research scholars are working on computational Chemistry for Ph. D and one for M.Phil Degree.

Some of the recent publications from the Laboratory are given below:

1. T.K. Shameera Ahamed, K. Muraleedharan, Towards a systematic analysis of Structure-Activity Relationships of 5-LOX inhibitors through Activity Landscape and Chemotype Enrichment, Chemometrics and Intelligent Laboratory Systems, 207 (2020) 104188.
2. K. Sabira, K. Muraleedharan, Exploration of the thermal decomposition of zinc oxalate by experimental and computational methods, Journal of Thermal Analysis and Calorimetry (2020) DOI: 10.1007/s10973-019-09169-6.
3. M. Vintu, Vijisha K. Rajan, G. Unnikrishnan, K. Muraleedharan, Suzuki coupling derived indolocarbazole based macromolecule as a solid phase / solution phase sensor for Hg2+ : Experimental and theoretical explorations, European Polymer Journal 114 (2019) 287–297.
4. K.P. Safna Hussan, M. Shahin Thayyil, Vijisha K. Rajan, K. Muraleedharan, DFT Studies on Global parameters, antioxidant mechanism and molecular docking of amlodipine besylate, Computational Biology and Chemistry  80(2019)46-53.
5. Vijisha K Rajan, C.K. Hasna, K Muraleedharan, The natural food colorant Peonidin from cranberries as a potential radical scavenger – A DFT based mechanistic analysis, Food Chemistry 262 (2018) 184–190.