A Quantum Chemical Investigation into the Molecular Mechanism of the Atmospheric Reactions of Chemi-Ions with Nitrogen and Nitrogen Oxides
A comprehensive computational investigation into the mechanisms of the binary associative reactions between negative ions- O2- and O3- with NO, NO2, and N2 was conducted usingthe Coupled-Cluster Singles and Doubles (CCSD) theory.
Rehin Sulay, Anandhu Krishnan, Balasubramoniam Muralikrishna, Sudheesh Devadas, Chandralekha Rajalakshmi, Jintumol Mathew and Vibin Ipe Thomas
Rapid Computational Approach Towards Designing Singlet-Fission Chromophores by Tuning the Diradical Character of Heteroatom-Doped Polycyclic Aromatic Hydrocarbons Using the Atom-Specific Fukui Function
we demonstrate a TDDFT-based rapid and cost-effective computational approach for designing SF chromophores by doping various atomic sites (substituting carbon atoms) of polycyclic aromatic hydrocarbons with nitrogen, phosphorus, and silicon.
Christina Mariam Mathew, Ann Varghese, Sunish K. Sugunan, and Vibin Ipe Thomas
Dual channel plasmonic hybrid system as potential multi-analyte and multi-parameter sensor
LSPR based multisensory design is theoretically proposed for simultaneous detection of multiple analytes. Tuneable sensor performance across a broad sensing range 0.4 to1.8 RIU with maximum sensitivity of 4267.60 nmRIU−1, FOM 82.23 RIU−1 and Q factor 116.51 respectively is observed. The proposed device with an RI sensing range of 0.4 to 1.8 RIU finds applications as a multipurpose and/or multi-channel-based analyte analyser.
Simitha S, Shinto M Francis, Ajith Ramachandran, Jesly Jacob and Vibin Ipe Thomas
Theoretical investigation into the mechanism of copper-catalyzed Sonogashira coupling using trans-1,2-diamino cyclohexane ligand
The mechanism of copper-catalyzed Sonogashira coupling reaction employing trans-1,2-diamino cyclohexane ligand have been investigated with Density Functional Theory (DFT) method augmented with Conductor-like Polarizable Continuum Model (CPCM) solvation model.
A Quantum Chemical Investigation into the Molecular Mechanism of the Atmospheric Reactions of Chemi-Ions with Nitrogen and Nitrogen Oxides Rehin Sulay, Anandhu Krishnan, Balasubramoniam Muralikrishna, Sudheesh Devadas, Chandralekha Rajalakshmi, Jintumol Mathew and Vibin Ipe Thomas Entropy, 2022, 24(9), 1257 , https://www.mdpi.com/1099-4300/24/9/1257