Assessing the Limitations of DFT and TD-DFT Calculations for Spectroscopic and Electrochemical Properties of Azo-Amino Acid Schiff Base Cu(II) Complexes
Abstract
Volume 8,Issue 3
Assessing the Limitations of DFT and TD-DFT Calculations for Spectroscopic and Electrochemical Properties of Azo-Amino Acid Schiff Base Cu(II) ComplexesAbstract In this study, we assessed the reliability and limitations of density functional theory (DFT) and time-dependent density functional theory (TD-DFT) in predicting the spectroscopic and electrochemical properties of four azo-amino acid Schiff-base Cu(II) complexes by comparing calculated ultraviolet-visible (UV-vis) absorption and circular dichroism (CD) spectra and reduction potentials with experimental data obtained from spectroscopic measurements and cyclic voltammetry (CV). The optimized coord [...] |
Biohydrogels (BioHGs): Sources, Physicochemical Properties, Applications, Current Challenges - A Reviewby
Abstract Since 1894, hydrogels (HGs) have advanced from simple water-swollen colloids to poly (2-hydroxyethyl methacrylate) (pHEMA)-based biomedical materials introduced in 1960. Further, the journey continued towards innovative, stimuli-responsive hybrid systems in 2025. Once limited to wound dressings and contact lenses, HGs have now formed a multi-billion-dollar market. Biohydrogels (BioHGs) are biomaterials with remarkable physicochemical properties, enabling their widespread applications. However, s [...] |
The Potential of Cassava Peel Ash (CPA) as a Cement Replacement Material for Sustainable Concrete Production: A ReviewAbstract The growing demand for sustainable, resource-efficient construction materials has heightened interest in agricultural waste-derived supplementary cementitious materials, among which cassava peel ash (CPA) has emerged as a promising alternative. This review critically evaluates cassava peel ash (CPA) as a potential pozzolanic material for cement and concrete applications, with emphasis on its physicochemical characteristics, fresh and hardened performance, and durability behaviour. The literature [...] |
Gold Nanoparticles-Based Colorimetric Assays Using Aptamers for Rapid Detection of Food- and Water-Borne Infections in Low-Income Countriesby
Abstract Food and water are essential resources for human survival; however, the increasing global population, urbanization, and climate change have placed a significant strain on their availability and safety, with major implications for public health and economic stability. Microbial contamination of food and water remains a critical global challenge, with bacteria responsible for more than 90% of foodborne illnesses. In the past decade, pathogens such as Salmonella, Campylobacter, and Listeria have be [...] |
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