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Unraveling Scaling Relationships in Dual-Atom Catalysts with Electronic Descriptors: A Machine Learning Investigation for OER/ORR Activity

2026-04-28T12:12:45Z

Title: Unraveling Scaling Relationships in Dual-Atom Catalysts with Electronic Descriptors: A Machine Learning Investigation for OER/ORR Activity Authors: Sharma, Rahul Kumar; Minhas, Harpriya; Pathak, Biswarup Abstract: Dual-atom catalysts (DACs) have emerged as a new frontier in heterogeneous catalysis, offering improved stability and superior performance in key electrocatalytic reactions. However, identifying optimal multimetallic DACs combination for a multistep reaction is challenging due to the vast chemical space. Herein, we develop a machine learning (ML) framework to expedite the screening of DACs, which consist of a heterometallic dimer embedded in the surface layer of a metal host, for improved oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) performance. We encode the solid-state-derived d-band descriptors to accurately train the ML model and effectively capture the nonmonotonic bifunctional activity on DACs, without requiring expensive DFT calculations. Interestingly, we identify the nonscaling behavior of these DACs, with CoPd and CoCu dimer exhibiting superior OER and ORR activity. Furthermore, we employ the surface charging method to evaluate the potential-dependent activity and reveal the nonlinear relationship between catalytic activity and electrode potential. Overall, this study established the pivotal role of d-states in governing the catalytic performance and offers a practical pathway to accelerate the discovery of next-generation electrocatalysts for fuel cell applications. © 2026 American Chemical Society

Quantum-Transport Informed Machine Learning for Identifying Tobacco-Induced Regioisomeric DNA Adducts

2026-04-28T12:12:45Z

Title: Quantum-Transport Informed Machine Learning for Identifying Tobacco-Induced Regioisomeric DNA Adducts Authors: Maurya, Dipti; Mittal, Sneha; Chatterjee, Dyuti; Pathak, Biswarup Abstract: Tobacco smoke contains a complex array of genotoxic carcinogens that form structurally diverse DNA adducts, driving mutagenesis and carcinogenesis. Among these, certain adducts exist as regioisomers, differing in the specific site of covalent attachment on the nucleobase, which in turn alters their structural and electronic properties. Detecting these adducts remains challenging due to subtle structural variations. To overcome the limitations of conventional protein-based nanopores, we developed a machine learning-empowered graphene nanogap platform integrating quantum transport analysis with a semisupervised framework. Distinct tunneling signatures extracted from transmission spectra and I–V characteristics serve as electronic fingerprints for precise adduct identification. Employing a self-training random forest classifier, the system achieved high accuracy in automated recognition. Our approach enables the rapid and real-time detection of tobacco carcinogen DNA adducts, advancing biomarker discovery and cancer risk assessment. © 2026 American Chemical Society

Intermingled Coordination Environments Enable Defect-Engineered Metal–Polyphenol/G-Quadruplex Hydrogel for Enhanced N2-to-NH3 Photoconversion

2026-04-28T12:12:45Z

Title: Intermingled Coordination Environments Enable Defect-Engineered Metal–Polyphenol/G-Quadruplex Hydrogel for Enhanced N2-to-NH3 Photoconversion Authors: Sahu, Tarun Kumar; Aneja, Shaurya; Vishwakarma, Ravindra; Prasun, Aditya; Sarma, Suryakamal; Gogoi, Montu; Sarma, Tridib Kumar Abstract: Manipulating the coordination environment through hetero-ligand incorporation induces controlled defects at catalytically active sites, offering a powerful route to regulate electronic structure and reactivity. Here, we present a supramolecular approach to defect engineering within a soft hydrogel matrix by confining a Bi3+-caffeic acid complex within a guanosine monophosphate-based G-quadruplex hydrogel. This confinement not only breaks local coordination symmetry and generates oxygen-vacancy-rich heterojunctions but also emulates the active-site environments of enzymes. The G-quadruplex fibrillar scaffold provides ion-channel-like pathways that facilitate charge transport, enhance substrate diffusion, and promote selective adsorption, while confinement ensures the uniform dispersion of catalytic sites. Together, these synergistic effects result in an exceptional N2 to NH3 conversion of 905.2 µmol h−1 g−1(cat) under visible light irradiation, 3.8 times higher than that of the pristine complex. This work introduces a versatile strategy that integrates defect engineering, heterojunction formation, and biomimetic confinement within a soft supramolecular assembly, establishing G-quadruplex hydrogels as a powerful platform for sustainable photocatalytic nitrogen fixation and beyond. © 2026 Wiley-VCH GmbH.

Therapeutic Approaches to Treat SARS-CoV-2

2026-04-28T12:12:45Z

Title: Therapeutic Approaches to Treat SARS-CoV-2 Authors: Sharma, Lekhnath; Chelvam, Venkatesh Abstract: Severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2), also known as COVID-19, spread across the globe, leading to a pandemic. Initially, the drug remdesivir is approved by the FDA for the treatment of SARS-CoV-2. Significant efforts have been directed toward epidemiology of the SARS-CoV-2 virus to discover potential drug targets that may contribute to the development of effective prevention and treatment strategies. The structure and functions of SARS-CoV-2 proteins that may be potential drug targets, including the spike protein, main protease, papain-like protease, RNA-dependent RNA polymerase, host proteins like angiotensin-converting enzyme 2, and transmembrane protease and serine 2, have been thoroughly studied. Biological screening platforms and repurposing have resulted in the discovery of drugs such as nirmatrelvir-ritonavir (Paxlovid), remdesivir (Veklury), molnupiravir (Lagevrio), anakinra (Kineret), vilobelimab (Gohibic), baricitinib (Olumiant), and tocilizumab (Actemra). The present analysis provides details on the pathogenesis, prevention, diagnosis, clinical characteristics, and potential treatment options currently available worldwide. © 2026 Wiley-VCH GmbH.