Assessing the Limitations of DFT and TD-DFT Calculations for Spectroscopic and Electrochemical Properties of Azo-Amino Acid Schiff Base Cu(II) Complexes
Abstract
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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 coordination geometries w [...] 149 340 |
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, several challenges al [...] 433 1098 |
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 indicates that CPA, [...] 524 1272 |
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 been the leading cause [...] 1092 2445 |
Recycled Concrete Aggregates: Production, Properties of RCA and RCA-Based Concrete, and Economic ConsiderationsAbstract
The use of recycled concrete aggregate (RCA) offers a sustainable alternative to traditional virgin aggregates in concrete production, helping mitigate the environmental impacts associated with mining and construction waste disposal. RCA is characterized by the presence of attached mortar from previous concrete applications, which significantly influences the mechanical properties of the aggregates, as well as mix design and the overall performance of new concrete incorporating these recycled materials. This paper [...] 1630 5261 |
Advances Toward In Vivo Cartilage Repair: A Comprehensive Review of Current Strategies and Future DirectionsAbstract
The cartilage is avascular and has limited regenerative capacity, posing a significant clinical challenge. Conventional treatments often do not restore hyaline cartilage, leading to progressive osteoarthritis. Recent advances in tissue engineering have focused on integrating biomaterials, stem cells, growth factors, and gene-delivery approaches. In addition, in vivo models serve as critical platforms for translational validation. Biomaterial scaffolds, including polycaprolactone, silk fibroin, chitosan, and composi [...] 1824 8420 |
A New Model for the Shear of Atomic PlanesAbstract
The article presents a model that describes the shear of atomic planes in crystalline solids by accounting for their electronic structure. Previous studies have shown that an isotropic distribution of valence electrons leads to a spherically symmetric interatomic potential, which affects the stability of the crystal lattice against small shear deformations. Under these conditions, lattice stability is largely determined by the crystal's surface layer. As a consequence, the resistance to atomic-plane shear exhibits [...] 1265 3323 |
Acknowledgment to Reviewers of Recent Progress in Materials in 2025Abstract
The editors of Recent Progress in Materials would like to express their sincere gratitude to the following reviewers for assessing manuscripts in 2025. We greatly appreciate the contribution of expert reviewers, which is crucial to the journal's editorial process. We aim to recognize reviewer contributions through several mechanisms, of which the annual publication of reviewer names is one. Reviewers can download a certificate of recognition directly from our submission system. Additionally, reviewers can sign up t [...] 1356 2781 |
Rapid Green Synthesis of Silver Nanoparticles and Alginate-Silver Nanocomposite Beads Using Mashmoom (Ocimum basilicum), a Bahraini Household Medicinal HerbAbstract
The study focuses on the rapid green synthesis of silver nanoparticles (AgNPs) and alginate-silver nanocomposite (Alg-AgNc) beads using sweet basil or Mashmoom (Ocimum basilicum), a common household medicinal herb in Bahrain. The aqueous extract of mashmoom was used as a reducing and stabilizing agent in the reduction of the precursor salt, silver nitrate, and formation of stable AgNPs. The Alg-AgNc beads were prepared by ionotropic gelation of sodium alginate-AgNPs solution in calcium chloride. A strong surface pl [...] 1500 4263 |
Deep Learning Approaches for Predicting Strain Energy in Heterogeneous MaterialsAbstract
This paper investigates data-driven strain energy prediction for heterogeneous elastic materials using the Mechanical MNIST benchmark dataset (60,000 28 × 28 stiffness maps by precomputed finite-element results). The results by classical regression models (linear regression, random forest, and gradient boosting) using hand-crafted features were compared with the results by the deep learning models (Convolutional neural network (CNN) and residual network (ResNet)) trained end-to-end on images. In held-out tests, CNN [...] 1975 5642 |
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