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5 articles for “ligand exchange.”
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Role of Hot-Injection Technique for the Synthesis of Phase-Pure Kesterite CZTS Nanocrystals for Biosensing Applications
Abstract: Main Focus in this present work, is biosensing application of CZTS nanoparticle instead of established and mainstream photovoltaics application. Here, biocompatible CZTS have been synthesized using butylamine. The capping effect has been explored in two ways first, post synthesis ligand exchange from TOPO-capped CZTS (Ex-situ) and during synthesis (In-situ). The sample obtained after ex-situ ligand exchange was analysed for its stability using x-ray diffraction method (XRD), transmission electron microscopy (TEM) …
Published in Nano Trends – A Journal of Nano Technology & Its Applications · Vol. 20, Issue 3, 2018 · pp. 6–12 Read article
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Integrated Computational and Bio-catalytic Transformations: DFT-Guided Mechanistic Insights, Machine Learning, and Nano-biocatalyst Engineering for Sustainable Catalysis
Abstract: Computational catalysis has emerged as a transformative scientific discipline that integrates quantum chemistry, molecular modeling, machine learning, and density functional theory (DFT) to understand catalytic mechanisms and design highly efficient catalytic systems for sustainable industrial applications. The increasing global demand for environmentally responsible chemical manufacturing has accelerated research on advanced catalytic materials including transition metal catalysts, metal–organic frameworks (MOFs), homogeneous catalysts, heterogeneous systems, and bimetallic catalysts involving nickel and iron. …
Published in Journal of Catalyst & Catalysis · Vol. 13, Issue 2, 2026 · pp. 36–44 Read article
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Computational Simulations in Drug Discovery: Modeling Protein Folding and Drug Binding
Abstract: Computational simulations have become essential tools in drug discovery, offering unprecedented insights into molecular behavior at the atomic level. These simulations, particularly in the domains of protein folding and drug binding, allow for the exploration of complex biological systems that are often difficult to study experimentally. Protein folding, a critical aspect of drug discovery, involves the transition of a polypeptide chain from an unfolded to a biologically active structure. Understanding …
Published in Research and Reviews : Journal of Computational Biology · Vol. 14, Issue 1, 2025 · pp. 23–29 Read article
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Zeolite-Y Encapsulated Copper (II) and Cobalt (II) Species as Hybrid Nano-catalysts: Structural and Catalytic Aspects
Abstract: Special properties inherent to zeolites in facilitating the construction of novel upramolecular assemblies by encapsulation of guest molecules (metal complexes) into their large cages can be utilized to use these assembled materials as novel catalysts. These modified solids have the advantages of both behaving as the homogeneous and the heterogeneous catalytic system. In the present work, copper (II) and cobalt (II) complexes of 2-amino ethanoic acid (2-AEA) encapsulated in the …
Published in Journal of Catalyst & Catalysis · Vol. 10, Issue 4, 2023 Read article
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Zeolite-Y Encapsulated Copper (II) and Cobalt (II) Species as Hybrid Nano-catalysts: Structural and Catalytic Aspects
Abstract: Special properties inherent to zeolites in facilitating the construction of novel supramolecular assemblies by encapsulation of guest molecules (metal complexes) into their large cages can be utilized to use these assembled materials as novel catalysts. These modified solids have the advantages of both behaving as the homogeneous and the heterogeneous catalytic system. In the present work, copper (II) and cobalt (II) complexes of 2-amino ethanoic acid (2-AEA) encapsulated in the …
Published in Journal of Catalyst & Catalysis · Vol. 8, Issue 1, 2021 · pp. 19–32 Read article