Next MaterialsPub Date : 2025-10-01DOI: 10.1016/j.nxmate.2025.101272
A. Ferin Fathima , S. Surya , A. Zeenath Bazeera , M. Mohamed Roshan , R. Jothi Mani
{"title":"Hydrothermal synthesis and structural characterization of zinc glutarate nanocrystals: A metal-organic framework study","authors":"A. Ferin Fathima , S. Surya , A. Zeenath Bazeera , M. Mohamed Roshan , R. Jothi Mani","doi":"10.1016/j.nxmate.2025.101272","DOIUrl":"10.1016/j.nxmate.2025.101272","url":null,"abstract":"<div><div>Zinc glutarate nanocrystals were synthesized via a hydrothermal method and characterized using XRD, SEM, EDAX, FTIR, and UV–Vis spectroscopy. XRD confirmed phase purity with a crystallite size of ∼55 nm, while SEM revealed faceted nanocrystals sized 100–200 nm with uniform morphology. FTIR spectra verified complete coordination of glutarate linkers to zinc centers, and EDAX mapping confirmed homogeneous distribution of Zn, C, and O. UV–Vis absorption showed an edge at 412 nm, corresponding to a direct bandgap of 1.71 eV, consistent with semiconducting zinc–organic frameworks. While porosity and single-crystal diffraction measurements are pending for definitive MOF classification, the hydrothermal approach demonstrates a reliable pathway for producing zinc–glutarate coordination polymers with MOF-like features. These nanocrystals indicate prospective applications in catalysis, environmental remediation, and optoelectronics, though performance studies are the subject of future work.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"9 ","pages":"Article 101272"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145219355","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"A comprehensive review on graphene/CdS nanocomposites: From synthesis to multifunctional applications","authors":"Prabin Kumar Mahato , Swarat Choudhuri , Prashanta Patra , Disilwa Seth , Himanshu","doi":"10.1016/j.nxmate.2025.101240","DOIUrl":"10.1016/j.nxmate.2025.101240","url":null,"abstract":"<div><div>Since the invention of graphene and associated nanocomposites specifically those which involve the incorporation of CdS and various transition metals have appeared as promising nanostructures for diverse range of applications viz. energy storage, photocatalysis, sensing etc. The outstanding mechanical, thermal, electrical, photocatalytic traits of graphene along with suitable band gap and other characteristics of CdS, enable advanced materials performance of graphene/CdS nanocomposites in different applications. The deliberate incorporation of transition metals into graphene/CdS nanocomposites resulted into enhancement in microstructural, optical, electrical, topographical properties which open the avenue for active roles to different devices. The present review article offers an all-inclusive overview to graphene/CdS nanocomposites’s chemistry, development methodologies viz. chemical vapor deposition, solvothermal along with detailed characterizations using amicable techniques like XRD, SEM, Raman spectroscopy etc. The effect of doping of transition metals on the properties of graphene/CdS nanostructures is critically reported, highlighting significant enhancements in photocatalyic performance along with charge transfer dynamics. Present review article also identifies the practical issues in mass scale production along with potential research strategies to tune graphene-based nanocomposites for versatile technological appliances.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"9 ","pages":"Article 101240"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145219357","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Next MaterialsPub Date : 2025-10-01DOI: 10.1016/j.nxmate.2025.101261
Shilin Xu , Xiaofang Wang , You Zhou , Dongfeng Wang , Weiwei Zhang , Yongsheng Li
{"title":"Application of machine learning in the study of heavy metal remediation in soil using biochar-based nanocomposites","authors":"Shilin Xu , Xiaofang Wang , You Zhou , Dongfeng Wang , Weiwei Zhang , Yongsheng Li","doi":"10.1016/j.nxmate.2025.101261","DOIUrl":"10.1016/j.nxmate.2025.101261","url":null,"abstract":"<div><div>Heavy metal contamination in soil has become a critical environmental and public health issue due to industrialization, agricultural activities, and waste disposal. These pollutants, including lead, cadmium, arsenic, and mercury, persist in the environment, disrupt microbial communities, and enter the food chain, leading to chronic diseases, neurological disorders, and organ damage. Conventional soil remediation techniques, such as physical removal and chemical stabilization, are costly, inefficient, and often introduce secondary pollution. The integration of biochar-based nanocomposites (BC-NPs) has emerged as a promising solution due to their high surface area, functional versatility, and ability to immobilize heavy metals. However, optimizing their synthesis and application remains a major scientific challenge, requiring advanced predictive models and deeper mechanistic understanding. This review focuses on synthesis techniques (chemical reduction, thermal conversion, coprecipitation, ball milling, microwave treatment, and green synthesis), remediation mechanisms (adsorption, ion exchange, complexation, and chemical precipitation), and machine learning applications in predicting metal immobilization efficiency, optimizing BC-NP design, and mapping soil contamination. Literature analysis shows that BC-NPs exhibit up to 86 % Pb and 100 % Cd immobilization efficiency, outperforming unmodified biochar. Advances in big data analytics and artificial intelligence have enabled predictive modeling with accuracy exceeding 90 % (R² = 0.994 for Cr(VI) and 0.998 for Co(II) removal), reducing experimental costs by 15.6 % and improving process optimization. This review highlights the need for multi-disciplinary approaches integrating nanotechnology, soil science, and machine learning to develop next-generation biochar-based nanocomposites for sustainable environmental remediation.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"9 ","pages":"Article 101261"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145219354","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Next MaterialsPub Date : 2025-10-01DOI: 10.1016/j.nxmate.2025.101270
Heru Agung Saputra , Andreas
{"title":"Chitosan and its biomedical applications: A review","authors":"Heru Agung Saputra , Andreas","doi":"10.1016/j.nxmate.2025.101270","DOIUrl":"10.1016/j.nxmate.2025.101270","url":null,"abstract":"<div><div>Chitosan is a natural biopolymer with numerous biological benefits, including biocompatibility, biodegradability, and non-toxicity. The superior biological properties of chitosan have led to an increase in its applicability, especially in biomedical fields. Undeniably, it has a significant impact on the rapid growth of the global chitosan market. Despite all that, the challenges still exist, mainly originating from chitosan’s poor solubility, which limits its use in certain conditions. Besides that, chitosan is typically a family of molecules with differences in size, composition, and distribution, obviously affecting the polymer’s performance. In the present review, the authors introduce the basic concepts of chitosan, including its chemistry and technological characteristics, and discuss how these properties can be enhanced. A comprehensive study on the fundamentals and state-of-the-art biomedical applications of chitosan, including its use as a drug delivery agent, wound healing agent, bone regeneration aid, biosensing material, antimicrobial agent, hygiene product, and cancer treatment, was also discussed. In addition, prospects and research opportunities in chitosan-based biomedical innovations were briefly discussed. The authors believe that the knowledge presented here at least assists in comprehending chitosan and its biomedical applications, and further triggers attempts to study them in depth.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"9 ","pages":"Article 101270"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145219353","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Next MaterialsPub Date : 2025-10-01DOI: 10.1016/j.nxmate.2025.101275
Demiana H. Hanna, Doaa Sayed Nady, Maria Wagdy Wasef, Merola Hany Fakhry, Fatma Sayed Mohamed, Demiana Magdy Isaac, Mariam Makram Kirolos, Mirna Samir Azmy, George Ezzat Hakeem, Clara Ashraf Fathy
{"title":"Plant-derived nanoparticles: Green synthesis, factors, and bioactivities","authors":"Demiana H. Hanna, Doaa Sayed Nady, Maria Wagdy Wasef, Merola Hany Fakhry, Fatma Sayed Mohamed, Demiana Magdy Isaac, Mariam Makram Kirolos, Mirna Samir Azmy, George Ezzat Hakeem, Clara Ashraf Fathy","doi":"10.1016/j.nxmate.2025.101275","DOIUrl":"10.1016/j.nxmate.2025.101275","url":null,"abstract":"<div><div>The remarkable physical, chemical, and biological properties of nanoparticles, such as their optical, magnetic, photocatalytic, and sensing capabilities, have made them a major focus of scientific research on a global scale. Nanomaterials can now be created using a variety of physical and chemical techniques. But these techniques are frequently expensive, use harmful chemicals, and can result in dangerous byproducts that pollute the environment. This emphasizes how urgently simpler, less expensive, and environmentally friendly substitutes are needed. Green nanotechnology, which blends nanotechnology with theories and practices of sustainable chemistry, might be the secret to building a sustainable civilization soon. Because they are simple, non-toxic, and environmentally benign, plant extracts have recently drawn a lot of interest in the synthesis of nanomaterials. Plant parts such as leaves, fruits, roots, and seeds are frequently used to create various NPs. In fact, NPs with specific size, shape, and composition can be produced using plant extracts. Researchers are pursuing interdisciplinary studies that bring together nanotechnology and biotechnology because of the unique qualities of phytochemicals found in plant extracts. Various substances, including flavonoids, terpenoids, alcohols, carbohydrates, sugars, and polyphenols, are found in plant extracts and are important stabilizing and reducing agents during synthesis. Therefore, this study highlights the potential of plant extract–mediated synthesis as a sustainable strategy for producing nanoparticles with controlled properties and promising biological applications.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"9 ","pages":"Article 101275"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145219356","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Next MaterialsPub Date : 2025-09-27DOI: 10.1016/j.nxmate.2025.101230
Okpo O. Ekerenam , Vitalis I. Chukwuike , Kennedy I. Ogunwa , Ebenezer C. Nnadozie , Taiwo W. Quadri , Chandrabhan Verma , Valentine Chikaodili Anadebe , Akram Al-Fantazi , Eno E. Ebenso
{"title":"Corrosion inhibition, surface and interface properties of thiophene-based compounds: A comprehensive review","authors":"Okpo O. Ekerenam , Vitalis I. Chukwuike , Kennedy I. Ogunwa , Ebenezer C. Nnadozie , Taiwo W. Quadri , Chandrabhan Verma , Valentine Chikaodili Anadebe , Akram Al-Fantazi , Eno E. Ebenso","doi":"10.1016/j.nxmate.2025.101230","DOIUrl":"10.1016/j.nxmate.2025.101230","url":null,"abstract":"<div><div>Thiophene-based compounds have attracted significant attention in recent years for their outstanding corrosion protection properties. This comprehensive review documents the fundamental aspects of thiophene-based corrosion inhibitors, exploring their chemical structure, coordination bonding potential, adsorption mechanisms, and protective capabilities on various metals and alloys of industrial interest. A critical analysis of existing literature shows the capacity of thiophene derivatives to decrease corrosion rates, improve surface protection and demonstrate inhibition efficiencies (%IE) mostly more than 95 % at relatively low concentration. The high %IE of thiophene derivatives can be correlated with the strong ligand property of the thiophene moiety, exhibiting σ-donor and π-acceptor properties. They use unshared electron pairs of sulfur and π-electrons of the thiophene ring to coordinate with metallic substrates efficiently. Through coordination bonding, their adsorption produces more robust and effective hydrophobic layers that impede corrosion. This insight aims to provide a systematic understanding of thiophene compounds as effective corrosion inhibitors, guiding the development of novel, sustainable protection strategies for metal and alloy systems in diverse industrial applications. Recent use of theoretical modeling revealed the importance of molecular structure, functional groups, and environmental factors in the excellent performance of thiophene-based inhibitors. The study focuses on thiophene-based corrosion inhibitors, combines theoretical modelling, and analyses hybrid systems. This article also highlights shortcomings in practical application performance, industrial-scale validation, long-term environmental safety, and toxicity studies, while proposing directions for future research and industrial implementation.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"9 ","pages":"Article 101230"},"PeriodicalIF":0.0,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145157749","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Next MaterialsPub Date : 2025-09-24DOI: 10.1016/j.nxmate.2025.101263
Ahmed Sharif , Mohammad Mazedul Islam
{"title":"Engineering antiviral properties in cotton: Agents, methods, and future directions","authors":"Ahmed Sharif , Mohammad Mazedul Islam","doi":"10.1016/j.nxmate.2025.101263","DOIUrl":"10.1016/j.nxmate.2025.101263","url":null,"abstract":"<div><div>Cotton is a commonly used natural fibre in textiles, and it possesses the advantages of breathability, absorbency and biocompatibility. However, raw cotton is susceptible to microbes. thus having the potential to serve as vector for pathogen transmission, particularly in hospital environment. Recent efforts have been directed to impart antiviral characteristics to cotton, by incorporating various agents—such as metallic nanoparticles, quaternary ammonium compounds, and natural extracts—using suitable surface modification approaches. This review provides a detailed overview of the properties, recent trends, and ongoing research activities revolving around the antiviral finishes on cotton. The agents operate through several mechanisms: preventing viral attachment, disrupting the viral envelope, stopping replication, and generating reactive oxygen species. The insightful discussion about the strategies to make wash resistant and safe antiviral finishes by methods as deposition of nanoparticles, polymer and silane-functionalization, click chemistry, and bioengineered peptides paves the way for upcoming researchers. Advanced characterization and standard evaluation depicts the effectiveness, durability, biocompatibility of these textile materials. Adopted for healthcare, PPE, public space, and advanced functional textiles applications, the antiviral cotton extends the scope of UV-treatment technologies from defense against specific viruses and pathogens to general antiviral protection, and opens the door to sustainable, high-performance infection control materials.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"9 ","pages":"Article 101263"},"PeriodicalIF":0.0,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145157748","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Next MaterialsPub Date : 2025-09-23DOI: 10.1016/j.nxmate.2025.101253
Wen Lin , Hu Miao , Jin Zhang , JiaYu Li , Xingpeng Lv , Xin Ding , Yi Liu , Yan-Jun Hu
{"title":"Regulation of the antioxidant structure of polydopamine nanomaterials: Mechanisms, strategies, and applications in reactive oxygen species-mediated diseases","authors":"Wen Lin , Hu Miao , Jin Zhang , JiaYu Li , Xingpeng Lv , Xin Ding , Yi Liu , Yan-Jun Hu","doi":"10.1016/j.nxmate.2025.101253","DOIUrl":"10.1016/j.nxmate.2025.101253","url":null,"abstract":"<div><div>Reactive oxygen species (ROS), as ubiquitous metabolic byproducts, serve as pivotal mediators in the pathogenesis and progression of various oxidative stress-related diseases. While endogenous antioxidant systems constitute the primary defense mechanism, overwhelming accumulation of ROS exceeds homeostatic thresholds, precipitating macromolecular oxidative damage and the development of various diseases. Polydopamine (PDA) nanomaterials, inspired by nature and possessing tunable architectures, have been proven to scavenge ROS and treat oxidative stress-related diseases. This review systematically elucidates the polymerization mechanisms and physicochemical properties of PDA, and critically examining recent advancements in their therapeutic applications of ROS-related diseases, including Parkinson’s disease, Alzheimer’s disease, diabetic wound healing, ischemia-reperfusion injury cascades, and rheumatoid arthritis. Furthermore, we outline the limitations of PDA in the biomedical field and highlight future research directions, including molecular mechanisms of action, chronic toxicological profiles, and the optimization strategies for clinical translation potential. We hope that this review aims to establish a conceptual framework for rational design for the application of PDA in the treatment of oxidative stress-related diseases, serving as a reference for researchers and clinicians in this field.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"9 ","pages":"Article 101253"},"PeriodicalIF":0.0,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145120883","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Polysaccharides as functional biomaterials in 3D bioprinting: Strategies for antimicrobial applications","authors":"Aayush Prakash , Rishabha Malviya , Sathvik Belagodu Sridhar , Tarun Wadhwa , Javedh Shareef , Divya Bajpai Tripathy","doi":"10.1016/j.nxmate.2025.101255","DOIUrl":"10.1016/j.nxmate.2025.101255","url":null,"abstract":"<div><div>3D bioprinting enables the creation of biomimetic tissue structures using bioinks made from living cells and various biomaterials. Polysaccharides are increasingly valued for their biocompatibility, biodegradability, and antimicrobial potential, whether inherent or achieved through functionalization, addressing challenges such as microbial infections in tissue engineering. This article aims to explore the role of polysaccharides in the fabrication of 3D bioprinted constructs with enhanced antimicrobial properties. It investigates unique properties, applications, and limitations of 3D bioprinting materials to improve tissue engineering outcomes while tackling microbial infections and structural challenges. Polysaccharides, such as chitosan and alginate, offer varied antimicrobial and mechanical properties. Some polysaccharides possess inherent antimicrobial capabilities, while others require functionalization. Challenges like low mechanical strength, scalability, and printability can be overcome through chemical modifications and hybrid bioink formulations. Polysaccharides exhibit significant potential for 3D bioprinting owing to their antibacterial properties and customizable characteristics. Improvements in modification techniques and sustainable practices are crucial for tackling contemporary difficulties and facilitating their wider implementation in tissue engineering as well as regenerative therapies. It can be concluded from the literature that polysaccharide-based 3D-printed material can be easily developed for tissue engineering applications; additionally, these bioconstructs have enhanced antimicrobial properties.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"9 ","pages":"Article 101255"},"PeriodicalIF":0.0,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145120882","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Next MaterialsPub Date : 2025-09-22DOI: 10.1016/j.nxmate.2025.101239
Asad Ullah , Muhammad Ibrahim , Afifa Yousuf , Muhammad Arif Ali , Hong-Liang Xu , Muhammad Arshad
{"title":"Crafting optical wonders: The interplay of electron push–pull dynamics and π-conjugation in non–linear optics","authors":"Asad Ullah , Muhammad Ibrahim , Afifa Yousuf , Muhammad Arif Ali , Hong-Liang Xu , Muhammad Arshad","doi":"10.1016/j.nxmate.2025.101239","DOIUrl":"10.1016/j.nxmate.2025.101239","url":null,"abstract":"<div><div>The design and development of efficient nonlinear optical (NLO) materials remain a cornerstone of photonic and optoelectronic technologies. Among various material classes, organic push–pull chromophores featuring donor–π–acceptor (D-π-A) frameworks have gained significant attention due to their structural tunability, strong intramolecular charge transfer (ICT), and favorable optical responses. This review presents a comprehensive examination of the impact of functional groups such as electron-donating and withdrawing groups on the electronic structure responsible for NLO performance of organic compounds. Emphasis is placed on how the nature and position of substituents influence key NLO parameters, including linear polarizability (<em>α</em>), first- (<em>β</em>), and second-order (<em>γ</em>) hyperpolarizabilities, as well as the HOMO–LUMO energy gap and dipole moments. We also categorize and analyze the variety of bridge systems such as linear conjugation (e.g., vinyl, ethynyl), aromatic linkers (e.g., benzene, thiophene, benzothiazole), and heterocyclic spacers (e.g., pyrrole, furan), discussing their role in enhancing conjugation length, planarity, and electronic delocalization. Case studies of representative organic systems including <em>p</em>-nitroaniline (PNA), Schiff bases, chalcones, and indole-based chromophores highlight the structure activity relationships underpinning high NLO activity. A detailed account of common challenges such as thermal instability, photodegradation, poor solubility, and molecular aggregation is also provided, alongside synthetic strategies for overcoming these limitations. Furthermore, the review underscores the critical role of density functional theory (DFT) and time-dependent DFT (TD-DFT) in predicting and rationalizing NLO behavior. By applying computational tools to estimate key descriptors such as <em>β</em><sub>tot</sub>, <em>γ</em>, dipole moments, and transition energies researchers gain valuable insight into molecular design principles. Popular functionals like B3LYP, CAM-B3LYP, and M06–2X, along with basis sets such as 6–31 +G(d,p) and def2-TZVP, are discussed in terms of accuracy and reliability. In summary, this review integrates theoretical and structural perspectives to provide a holistic understanding of how electron donors, acceptors, and conjugated bridges govern the NLO properties of organic molecules. The insights presented herein aim to guide the rational design of high-performance NLO materials for applications in optical switching, frequency doubling, and photonic data processing.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"9 ","pages":"Article 101239"},"PeriodicalIF":0.0,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145120934","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}