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Makarios Paul

As seen in: ACS Publications
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Articles

Rational Design of Ru@2D Polyaramid Enabling Ultra-Low Barrier and Dual-Product Selective CO 2 Electroreduction Click to copy article link Article link copied!

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By Ravi Trivedi, Makarios Paul, Shakti S. Ray
| ACS Publications
Cite Jump to ExpandCollapse Catalysis and KineticsJune 29, 2026 Rational Design of Ru@2D Polyaramid Enabling Ultra-Low Barrier and Dual-Product Selective CO2 Electroreduction Click to copy article linkArticle link copied! Ravi Kumar Trivedi* Ravi Kumar Trivedi Department of Physics, Manipal University Jaipur, Jaipur, Rajasthan 303007, India *Email: [email protected] Shakti S. Ray Shakti S.
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Adsorption behavior of VX nerve agent on X12Y12 nanocages: a density functional theory study - Structural Chemistry

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By Makarios Paul, PSGR Krishnammal College, D. Parimala, Jeba Beula
| link.springer.com
Abstract Herein our study, analysis on the adsorption of VX nerve agent on to X12Y12(Al12N12, Al12P12, C12Si12 and Mg12O12) nanocages is done using density functional theory (DFT). All the calculations were performed using DFT/B3LYP-D3/6-31G (d) basis set, to delve into the capability of these nanocages for sensing and adsorption of VX.
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Computational study on alkali and alkaline earth metal decorated B20 cluster for hydrogen storage application - Structural Chemistry

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By PSGR Krishnammal College, Parimala devi, Makarios Paul
| link.springer.com
Abstract The potential of B20 cluster decorated with alkali metals (AM = Li, Na, and K) and alkaline earth metals (AEM = Ca, Mg, and Be) to adsorb hydrogen molecules is investigated using density functional theory (DFT). The Bader’s topological parameters suggest the presence of non-bonded interaction between the bare structures and H2 molecules. Global reactivity descriptor values confirm that the structures remain stable even after the adsorption of H2 molecules.
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