ChemistrySelect最新文献

Comparative Antifungal Performance of Pristine 2D Graphene Oxide and Titanium Carbide Nanosheets on Fusarium oxysporum 原始二维氧化石墨烯纳米片与碳化钛纳米片对尖孢镰刀菌的抑菌性能比较

IF 2.3 4区化学

ChemistrySelect Pub Date : 2026-10-15 DOI: 10.1002/slct.74820

Andrea Melissa Páez Iribas, Aruna-Devi Rasu Chettiar, José Antonio Pérez Tavares, Yalpi Karthik, Veronica Campos Ibarra, Laura Susana Acosta-Torres, Pablo Eduardo Cardoso Avila, Manoj-Kumar Arthikala, Ravichandran Manisekaran

{"title":"Comparative Antifungal Performance of Pristine 2D Graphene Oxide and Titanium Carbide Nanosheets on Fusarium oxysporum","authors":"Andrea Melissa Páez Iribas, Aruna-Devi Rasu Chettiar, José Antonio Pérez Tavares, Yalpi Karthik, Veronica Campos Ibarra, Laura Susana Acosta-Torres, Pablo Eduardo Cardoso Avila, Manoj-Kumar Arthikala, Ravichandran Manisekaran","doi":"10.1002/slct.74820","DOIUrl":"https://doi.org/10.1002/slct.74820","url":null,"abstract":"Fusarium oxysporum is a phytopathogenic fungus that is detrimental to the agricultural sector. With increasing restrictions on the use of chemical fungicides, there has been growing interest in finding alternatives to control fungi and provide sustainable practices. This study focused on two-dimensional (2D) nanomaterials, graphene oxide (GO), and titanium carbide (TiC) nanosheets (NSs) as potential antifungal agents. 2D NSs were synthesized, characterized, and evaluated for their impact on Fusarium by determining radial growth, mycelium biomass, fungal hyphal morphology, and nucleic acid release. The radial growth tests indicated moderate inhibition of colony growth for GO (500 ppm) and TiC (125 ppm), with an 8.57% inhibition; however, biomass testing demonstrated a higher antifungal effect with both NSs, by reducing 93%–96%. Microscopic evaluation of the hyphae indicated deformation and fragmentation when treated with NSs. Additionally, the nucleic acid release assay indicated extreme damage to the cell membrane. These data indicate that GO disrupts the membrane and inhibits development through NS–hyphae interactions. Conversely, TiC generates reactive oxygen species, resulting in oxidative stress. Therefore, 2D NSs have the potential to function as green antifungal agents and can be employed to manage agricultural diseases in a sustainable manner.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 39","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/slct.74820","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149177551","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Demonstrating the Critical Role of Band-Edge Potential Alignment in Photocatalytic Cu(II) Reduction by ZnO and TiO2 ZnO和TiO2光催化还原Cu（II）过程中带边电位排列的关键作用

IF 2.3 4区化学

ChemistrySelect Pub Date : 2026-10-15 DOI: 10.1002/slct.74853

Paramjit Singh, Sapana Jadoun, Minarul I. Sarkar, Chandra S. Bhatt, Eduardo Schott, Jorge Yáñez

{"title":"Demonstrating the Critical Role of Band-Edge Potential Alignment in Photocatalytic Cu(II) Reduction by ZnO and TiO2","authors":"Paramjit Singh, Sapana Jadoun, Minarul I. Sarkar, Chandra S. Bhatt, Eduardo Schott, Jorge Yáñez","doi":"10.1002/slct.74853","DOIUrl":"https://doi.org/10.1002/slct.74853","url":null,"abstract":"<div>\u0000 \u0000 Photocatalytic reduction of Cu(II) offers a sustainable approach for recovery of metallic copper from aqueous solution under mild reaction conditions. However, the factors governing the thermodynamics feasibility of Cu(II) reduction remain insufficiently understood, and photocatalytic performance is frequently interpreted primarily in terms of semiconductor bandgap energy. Although zinc oxide (ZnO) and titanium dioxide (TiO2) possess similar optical bandgaps (∼3.2 eV), they exhibit markedly different Cu(II) reduction behaviors. This discrepancy arises not from their optical bandgap, but from differences in their band-edge potentials, which control the thermodynamic feasibility of electron transfer between the photocatalyst and the media. For the Cu2+/Cu0 couple (+0.34 V vs. normal hydrogen electrode (NHE)), a photocatalyst must exhibit a conduction band minimum (CBM) more negative than the redox potential to achieve reduction. This manuscript theoretically and experimentally demonstrates that ZnO, with a CBM (−4.84 eV), effectively reduces Cu(II) to Cu(0), whereas TiO2 (−4.48 eV), despite its comparable bandgap, showed predominantly adsorption with only limited evidence of Cu reduction under the investigated conditions. The results confirm that band-edge alignment, rather than bandgap energy alone, is the key predictive parameter for selecting suitable photocatalysts for redox reactions.\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 39","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149177550","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Manganese-Loaded Ca-MOF for Inhibiting Tumor Growth and Suppressing Metastasis in Cancer Therapy 负载锰的Ca-MOF在肿瘤治疗中抑制肿瘤生长和抑制转移

IF 2.3 4区化学

ChemistrySelect Pub Date : 2026-10-15 DOI: 10.1002/slct.74812

Heng Liu, Yang Li, Liyuan Sang, Yu Shi, Bing Wang, Bingquan Chen, Wenxin Lin, Jiaju Lu, Quan Hu

{"title":"Manganese-Loaded Ca-MOF for Inhibiting Tumor Growth and Suppressing Metastasis in Cancer Therapy","authors":"Heng Liu, Yang Li, Liyuan Sang, Yu Shi, Bing Wang, Bingquan Chen, Wenxin Lin, Jiaju Lu, Quan Hu","doi":"10.1002/slct.74812","DOIUrl":"https://doi.org/10.1002/slct.74812","url":null,"abstract":"<div>\u0000 \u0000 Strategies that induce tumor cell death have been extensively researched. In contrast, approaches that simultaneously suppress metastasis remain overlooked. The role of tumor-associated microbiota in promoting metastasis has been well recognized. Herein, a calcium-based MOF was synthesized using the drug norfloxacin (HNor) as the organic ligand. Mn@Ca–Nor was obtained by loading manganese ions into Ca–Nor to enhance its anticancer efficacy. The materials induced intracellular calcium accumulation, disrupting calcium homeostasis and leading to cell death through calcium overload. At the same time, manganese ions induced immune cells to secrete TNF-α and IFN-γ, which contributed to the immunotherapy effect. The introduction of Mn ions enabled Mn@Ca–Nor to efficiently generate reactive oxygen species (ROS), leading to tumor cell death and enabling chemodynamic therapy (CDT). Furthermore, it exhibited potent bactericidal activity against Staphylococcus aureus and Escherichia coli, thereby effectively suppressing cancer cell migration. Mn@Ca–Nor induced tumor cell death through calcium overload, CDT, and immunotherapy. It also inhibited tumor cell migration through its antibacterial effect. The calcium-based MOF revealed promising applications in the field of tumor treatment.\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 39","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149177556","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Bioelectrical Dynamics and Emergent Computing Trajectories of Trichoderma on Rice Substrates 水稻基材上木霉的生物电动力学和紧急计算轨迹

IF 2.3 4区化学

ChemistrySelect Pub Date : 2026-10-15 DOI: 10.1002/slct.74764

Panagiotis Mougkogiannis, Andrew Adamatzky

{"title":"Bioelectrical Dynamics and Emergent Computing Trajectories of Trichoderma on Rice Substrates","authors":"Panagiotis Mougkogiannis, Andrew Adamatzky","doi":"10.1002/slct.74764","DOIUrl":"https://doi.org/10.1002/slct.74764","url":null,"abstract":"<div>\u0000 \u0000 We report the bioelectrical properties of T. reesei grown on rice within a living composite of ferrous oxide, calcium nitrate, and alginate. Scanning electron microscopy (SEM), cyclic voltammetry, and long-duration electrical recordings were performed. Seven of twelve working electrodes (Ch1–Ch4, Ch6–Ch8; 0–14 cm) yielded analyzable spike trains. SEM revealed a porous layered scaffold containing fungal hyphae, iron oxide, calcium salts, and sub-micrometer particles, consistent with fungal-wall-guided biomineralization. Cyclic voltammetry showed quasi-reversible faradaic behavior stabilizing after 25–30 cycles, with persistent pinched-hysteresis memristive features. Electrical recordings over <math></math> s showed organized, non-stationary oscillations. Ch5 was excluded due to electrode artifact; Ch9–Ch12 showed no detectable activity. Spike counts ranged from 102 to 6626 events; mean amplitudes from 0.084 to 4.494 mV. Encoding activity as a seven-bit binary state vector yielded a spontaneous structured trajectory exploring only a small fraction of the theoretical <math></math> state space, exhibiting finite-state-machine-like organization without defined inputs or outputs. NDR reached <math></math> M <math></math> at <math></math> V. The composite thus exhibited memristive and self-organizing electrical behavior, with dynamics consistent with reservoir computing principles, neuromorphic signal routing, and spontaneous finite-state computation.\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 39","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149177667","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Recent Advances in Organocatalysis 有机催化的最新进展

IF 2.3 4区化学

ChemistrySelect Pub Date : 2026-10-14 DOI: 10.1002/slct.74809

Jyoti Baranwal, Jyoti Tiwari, Swastika Singh

引用次数: 0

Computational and Statistical Approach Reveals Lichen Metabolites as Potential Inhibitor for PLpro and Nsp12 RNA Polymerase Drug Targets of SARS-CoV-2 计算和统计方法揭示地衣代谢物是SARS-CoV-2的PLpro和Nsp12 RNA聚合酶药物靶点的潜在抑制剂

IF 2.3 4区化学

ChemistrySelect Pub Date : 2026-10-14 DOI: 10.1002/slct.74766

Buddha Bahadur Basnet, Rajesh Basnet, Roshan Pandit, Roji Raut, Sachin Sejuwal, Gorkha Raj Giri

{"title":"Computational and Statistical Approach Reveals Lichen Metabolites as Potential Inhibitor for PLpro and Nsp12 RNA Polymerase Drug Targets of SARS-CoV-2","authors":"Buddha Bahadur Basnet, Rajesh Basnet, Roshan Pandit, Roji Raut, Sachin Sejuwal, Gorkha Raj Giri","doi":"10.1002/slct.74766","DOIUrl":"https://doi.org/10.1002/slct.74766","url":null,"abstract":"<div>\u0000 \u0000 SARS-CoV-2 frequently mutates, producing variants that challenge current treatments. As therapeutic options remain limited, small molecules, particularly natural products, offer promising alternatives. This study screened a manually curated library of lichen-derived compounds targeting Papain-like protease (PLpro) (PDB ID: 6W9C) and RNA dependent RNA polymerase (RdRp) (Nsp12, PDB ID: 6M71) using computational and statistical methods. Targeted virtual screening and ADMET analysis identified four active compounds: compounds: fallacinal (ligand ID 892), haematommone (ligand ID 1102), alectorialic acid (ligand ID 3172), and barbatolic acid (ligand ID 4202). PLpro inhibitors interacted with residues ASN88, LYS92, ASN156, ARG82, ALA39, LYS43, and LYS82, while RdRp inhibitors bound to ARG555, LYS545, ARG836, ARG858, ALA550, LYS551, and ILE548. Principal component analysis revealed that ligands 1102, 3172, and 4202 occupy a chemical space closely aligned with known inhibitors. The BOILED-Egg plot indicated ligand 1102 has favorable pharmacokinetics, suggesting good intestinal absorption without blood-brain barrier penetration. Molecular dynamics simulations, including RMSD, RMSF, and MM-GBSA calculations, confirmed moderate stability of the ligand 1102-protein complex. These findings underscore the therapeutic potential of lichen-derived compounds as dual inhibitors of PLpro and RdRp, offering a promising direction for SARS-CoV-2 drug development.\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 39","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149177166","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

First-Principles Analysis and Drift-Diffusion Modelling of Lead-Free RbSnI2Br-Based Perovskite Solar Cells 无铅rbsni2br基钙钛矿太阳能电池的第一性原理分析和漂移扩散模型

IF 2.3 4区化学

ChemistrySelect Pub Date : 2026-10-14 DOI: 10.1002/slct.74749

Abdul Haseeb Hassan Khan, Aqib Ali Khan, Md. Sakib Hasan Saikot, Tasaur Hussain, Aimal Daud Khan

{"title":"First-Principles Analysis and Drift-Diffusion Modelling of Lead-Free RbSnI2Br-Based Perovskite Solar Cells","authors":"Abdul Haseeb Hassan Khan, Aqib Ali Khan, Md. Sakib Hasan Saikot, Tasaur Hussain, Aimal Daud Khan","doi":"10.1002/slct.74749","DOIUrl":"https://doi.org/10.1002/slct.74749","url":null,"abstract":"<div>\u0000 \u0000 Lead toxicity and poor long-term stability limit the large-scale use of high-efficiency perovskite solar cells (PSC), driving interest in stable lead-free absorbers. Here, rubidium tin(II) diiodide bromide (RbSnI2Br) is studied using density functional theory and SCAPS-1D device simulation. CASTEP calculations show that RbSnI2Br is a direct-bandgap semiconductor with a band gap of 1.67 eV along the Q–Z path. Electronic and bonding analyses reveal that the valence-band maximum mainly arises from I/Br-p and Sn-s/p states, while the conduction-band minimum is dominated by Sn-p states, with mixed ionic-covalent Sn–halide bonding and an ionic role of Rb+. Optical and elastic results confirm strong absorption, high dielectric response, and mechanical stability. Using extracted parameters, an FTO/TiO2/RbSnI2Br/Spiro-OMeTAD/Au device was simulated, achieving JSC = 18.74 mA.cm−2, VOC = 1.26 V, FF = 88.32%, and PCE = 20.92%, confirming RbSnI2Br as a promising lead-free absorber.\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 39","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149177307","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Intrinsic Electronic Structure and OER Thermodynamics of the Co-N4 Motif: A Molecular DFT Study of a Single-Atom Catalyst Co-N4基序的本征电子结构和OER热力学：单原子催化剂的分子DFT研究

IF 2.3 4区化学

ChemistrySelect Pub Date : 2026-10-14 DOI: 10.1002/slct.74850

Bharat Kataria, Dharmesh Katariya, Gaurav Jadav, Sandhya Dodia, J. H. Markna

{"title":"Intrinsic Electronic Structure and OER Thermodynamics of the Co-N4 Motif: A Molecular DFT Study of a Single-Atom Catalyst","authors":"Bharat Kataria, Dharmesh Katariya, Gaurav Jadav, Sandhya Dodia, J. H. Markna","doi":"10.1002/slct.74850","DOIUrl":"https://doi.org/10.1002/slct.74850","url":null,"abstract":"<div>\u0000 \u0000 Understanding the electronic structure, spin states, and interactions of single-atom catalysts (SACs) is crucial for the rational design of efficient electrocatalysts for water splitting. Herein, density functional theory (DFT) calculations were performed for Co–N4 SAC at the B3LYP-D3BJ/def2-TZVP level, with comprehensive spin-resolved investigations of OER intermediates and explicit consideration of water coordination. Mulliken spin analysis indicates that the unpaired electron (+1.138 μB) is predominantly localized on Co, confirming a doublet ground state (S = 1/2, ⟨S2⟩ = 0.803). The first and second axial water molecules exhibit binding energies of −1.32 and −0.68 eV, respectively, supporting the formation of a thermodynamically favorable pseudo-octahedral Co–N4–(H2O)2 complex and a possible proton-solvation relay. The calculated HOMO–LUMO gap of 1.95 eV (635 nm) suggests visible-light activity, while TD-DFT identifies a strong absorption band at 476 nm (f = 0.0438) associated with metal-to-ligand charge-transfer transitions. Spin-state analysis reveals ground-to-quartet energy differences of 9.2–6.5 kcal/mol, with quartet OOH stabilized by 2.2 kcal/mol, supporting spin crossover during O–O bond formation. The *O → *OOH step is potential-determining (ΔG = 1.62 eV), yielding an overpotential of 0.39 V. These results establish Co–N4 as a promising dual electro/photo catalyst for sustainable hydrogen and oxygen production.\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 39","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149177162","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Graphene-Based Nanomaterials for Thermal Camouflage: A Comprehensive Review 基于石墨烯的纳米热伪装材料：综述

IF 2.3 4区化学

ChemistrySelect Pub Date : 2026-10-14 DOI: 10.1002/slct.74727

Hong Hanh Nguyen, Huu Khanh Vu, Suu Vinh Nguyen, Hoang Van Le, Hoai Phuong Nguyen Thi, Tri Thien Vu, Khanh Van Tran, Duong Duc La

{"title":"Graphene-Based Nanomaterials for Thermal Camouflage: A Comprehensive Review","authors":"Hong Hanh Nguyen, Huu Khanh Vu, Suu Vinh Nguyen, Hoang Van Le, Hoai Phuong Nguyen Thi, Tri Thien Vu, Khanh Van Tran, Duong Duc La","doi":"10.1002/slct.74727","DOIUrl":"https://doi.org/10.1002/slct.74727","url":null,"abstract":"<div>\u0000 \u0000 This comprehensive review delves into the foundational principles and recent advancements in graphene-based nanomaterials for thermal camouflage, highlighting their unique properties that enable dynamic control over infrared emissivity. The exploration encompasses various graphene configurations, ranging from single-layer structures to complex heterostructures, and their integration into adaptive systems for tunable thermal signatures. We examine the intrinsic thermal, electrical, and optical properties of graphene and its derivatives, such as graphene oxide (GO) and reduced graphene oxide (rGO), that make them ideal candidates for manipulating thermal radiation. The paper discusses critical implementation strategies, including graphene films, composites, metamaterials, and electrically tunable devices, as well as integration with phase change materials to achieve active thermal management. Furthermore, an overview of fabrication techniques, such as chemical vapor deposition and solution-based methods, is provided alongside performance evaluation metrics for assessing camouflage effectiveness. Finally, the review addresses current challenges regarding scalability, durability, and environmental stability, while outlining future perspectives in multispectral camouflage and the integration of smart technologies for next-generation adaptive stealth systems.\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 39","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149177180","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

PdWO3@g-C3N4 Heterojunction Nanocomposite as an Efficient Photocatalyst for the Visible-Light-Facilitated One-Pot Synthesis of 2,4,5-Triaryl-1H-imidazoles PdWO3@g-C3N4异质结纳米复合材料作为可见光催化一锅合成2,4,5-三芳基- 1h -咪唑的高效光催化剂

IF 2.3 4区化学

ChemistrySelect Pub Date : 2026-10-14 DOI: 10.1002/slct.74781

Pandi Kaliraj, Sivaperuman Saravanan

引用次数: 0