Publications by authors named "Saurabh V Parmar"
The efficient removal of 99TcO4- from alkaline nuclear waste is vital for optimizing nuclear waste management and safeguarding the environment. However, current state-of-the-art sorbent materials are constrained by their inability to simultaneously achieve high alkali resistance, rapid adsorption kinetics, large adsorption capacity, and selectivity. In this study, we synthesized a urea-rich cationic porous organic polymer, IPM-403, which demonstrates exceptional chemical stability, ultrafast kinetics (~92% removal within 30 seconds), high adsorption capacity (664 mg/g), excellent selectivity, along with multiple-cycle recyclability (up to 7 cycles), making it highly promising for the removal of ReO4- (surrogate of 99TcO4-) from nuclear wastewater.
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- There is currently no experimental evidence to determine whether gold-catalyzed aminoauration reactions follow the - and/or -pathway.
- A detailed mechanistic study using DFT methods was conducted to understand the selectivity in Au(I)- and Au(III)-catalyzed reactions of alkynes.
- The findings indicate that factors such as the oxidation states and geometries of gold, steric bulk, and dihedral angles influence the mechanistic pathways and turnover frequency of the reactions.
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- This research highlights the use of machine learning (ML) to discover catalysts for carbon dioxide hydrogenation, focusing on transition metal pincer complexes.
- The central metal atom's electrophilicity plays a significant role in determining the catalyst's turnover frequency (TOF), which can be measured using the condensed Fukui function.
- The study illustrates how the ML model, trained on density functional theory (DFT) calculations, effectively predicts electrophilicity for a vast array of pincer complexes, validating ML's potential in rapid catalyst screening.
Article Synopsis
- An affordable computational method effectively shows the ability of complex COFs to capture CO.
- The calculations on COF's repeating units reveal their CO uptake capacity and demonstrate strong structure-property relationships, aligning with previous experimental findings.
- The study also indicates that adding -NH enhances COF performance, while larger central aromatic units improve interaction, aiding in the design and testing of various COFs under different pressures.
Article Synopsis
- Understanding carbon dioxide utilization is essential for decreasing carbon footprints and producing valuable chemicals, with transition metal pincer complexes serving as efficient catalysts for CO2 hydrogenation to formic acid.
- There is a need for research to explore the structure-activity relationships of these pincer complexes using computational methods to optimize their catalytic performance.
- A study focusing on Mn(I)NNN pincer complexes revealed that specific aromatic functionalities significantly influence catalytic efficiency, with certain configurations, like a benzene ring at specific sites, enhancing CO hydrogenation effectiveness, while others, like N,N-dimethyl aniline, result in decreased performance.