Exploring Frontiers in Computational Chemistry

Unlocking Molecular Mysteries with Chemists at NIT Calicut

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Research Interests

Coordination chemistry at the main-group elements
Designing of ligands and catalysts
Computational Biomimetic Catalysis
Computational nano-materials

Projects

"Stabilization of Compounds with Zero-valent Main-group Elements" Funding Agency : SERB-India (Core Research Grant) (Amount : Rs 32.5lakhs, ongoing)

"Naked Carbon as a Bridging Ligand in Bimetallic Ruthenium Complexes - A Theoretical Study on the Formation, Stability, Bonding and Reactivity" Funding Agency : DST-SERB (Amount : Rs 31lakhs, completed)

"High Energy-density Photochemical Fuels Based on Nanomaterial HybridFunding Agency : DST, India (Nano Mission Scheme), Role: Co-PI, (Amount : Rs 44.25 lakhs, Completed)

"Activation of Inert Molecules and Oligomerization Reactions of Alkynes by Uranium Complexes: A Quantum Mechanical Investigation" Funding Agency : NIT Calicut under Faculty Research Grant scheme (Amount : Rs 5 lakhs, Duration : 2010 - 2013)

"Design of Uranium Based Catalyst for Activation and Functionalization of N2 and CO: A Computational Quantum Mechanical Study" Funding Agency : Department of Science and Technology, Government of India (Amount : Rs 25.5 lakhs, Duration : 2012 - 2016)

About our group

We are a small group of chemists focusing on the electronic structure studies of novel main groups and transition metal compounds using state-of-the-art techniques. Our main research direction includes pursuits of structure, chemical bonding, and reactivity.

Latest Updates

We welcome Salma, the new PhD scholar

Welcome Keerthana

Keerthana has joined our group as a new PhD student

Congratulations Dr. Shahila

Dr. Shahila successfully defended her thesis

Welcome Mufeeda

Mufeeda has joined our group as a new PhD student

Congratulations Dr. Jishnu

Dr. Jishnu has secured a Postdoctoral position at J. Heyrovsky Institute of Physical Chemistry, Czech Academy of Sciences. We wish him all the best for his new journey.

Congratulations Dr. Parvathi

Dr. Parvathi got a Postdoctoral offer from Chalmers University of Technology, Sweden. She will join Prof. Martin Rahm's group soon.

Congratulations Dr. Shahnaz!

Her paper published in JACS

Congratulations Dr. Rinsha!

Dr. Rinsha successfully defended her thesis!