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Communications Chemistry
Scopus
ISSN 2399-3669 · Nature Portfolio · 1.698 artikel di indeks
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Artikel Jurnal
Protic ionic liquids as binders for carbon paste electrode fabrication
Abstract Enhancing electron transfer rates is a critical challenge in improving electrochemical efficiency and advancing energy storage technologies. Ionic liquids (ILs), which can significantly enhance charge transport and interfacial electron transfer, have emerged as versatile components in…
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Oligomers mediate the spatial transmission of Aβ peptide aggregation
Abstract Alzheimer’s disease (AD) is marked by the abnormal aggregation of amyloid-beta peptides within the central nervous system. The formation of amyloid fibrils from amyloid-beta peptides is a hallmark of AD Here, we demonstrate that the aggregation of amyloid-beta 42 spreads both spatially and…
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Transient formation of supramolecular complexes between hyaluronan and oligopeptides at submicromolar concentration
Abstract Charged polymer interactions govern biological and technological processes by altering the structure and dynamics of surrounding water. Studying these interactions across a broad concentration range is challenging, particularly at submicromolar levels where traditional methods lack…
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Convex Hartree–Fock theory for modeling ground state conical intersections
Abstract Accurate modeling of conical intersections is crucial in nonadiabatic molecular dynamics, as these features govern processes such as radiationless transitions and photochemical reactions. Conventional electronic structure methods, including Hartree–Fock, density functional theory, and…
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Artikel Jurnal
ChemGraph as an agentic framework for computational chemistry workflows
Abstract Atomistic simulations are essential in chemistry and materials science but remain challenging to run due to the expert knowledge required for the setup, execution, and validation stages of these calculations. We present ChemGraph, an agentic framework powered by artificial intelligence and…
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Molecular dynamics simulations elucidate the role of the F–F′ loop in substrate entry into CYP3A4
Abstract CYP3A4 metabolizes a significant proportion of all approved drugs in the human body. However, the mechanism by which substrates access the catalytic center in concert with conformational changes remains unresolved. Here, we captured spontaneous substrate-binding events from outside the…
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2025 Editors’ highlights
We are pleased to present our Editors’ Highlights Collection, featuring some of our favourite content published in Communications Chemistry in 2025. Here, we highlight why each paper was selected by our Editors and Editorial Board Members.
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Artikel Jurnal
Dual lanthanides synergistically boost stability and kinetics for spinel LiMn2O4 cathodes
Abstract Mn-site doping in spinel LiMn2O4 (LMO) mitigates Mn3+-induced Jahn-Teller distortion. However, this strategy faces inherent trade-offs. Specifically, low-valent doping weakens oxygen bonding, while high-valent doping increases Mn3+ content. To overcome these limitations, this work proposes…
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Physics-informed deep learning enables fast ultrahigh-resolution nuclear magnetic resonance spectroscopy
Abstract Pure shift NMR spectroscopy has found extensive applications in exploring the structure, function, and interactions of molecules in an ultrahigh-resolution manner. However, time-consuming data acquisition resulting from additional time dimension for pure shift evolution impedes its further…
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Chirally locked and dynamic bis-perylene diimide macrocycles with multiple sources of chirality
Abstract Chiral organic materials show great promise in optoelectronics, sensing and catalysis. Among those, macrocycles are of great interest due to their preorganisation and potential amplification of chiroptical properties. Understanding the effects of different sources of chirality on the…
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Advances in solid handling for continuous flow synthesis of specialty chemicals and pharmaceuticals
Abstract Continuous flow chemistry has transformed the synthesis of pharmaceuticals and specialty chemicals by advancing sustainability, efficiency, and process control. Despite these advantages, the management of solids remains a major challenge, often leading to clogging, inefficient mixing, and…
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Potential role of stabilized criegee intermediates in the reactivity of isocyanic acid
Abstract Isocyanic acid (HNCO) is a toxic atmospheric constituent emitted by biomass burning and catalytic converters in car engines. The major sinks for HNCO were thought to be heterogeneous loss processes and dry deposition in the free troposphere. Based on the rigorous electronic structure…
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Minimized sample consumption for time-resolved serial crystallography applied to the redox cycle of human NQO1
Abstract Sample consumption for serial femtosecond crystallography with X-ray free electron lasers remains a major limitation preventing broader use in macromolecular crystallography. This drawback is exacerbated in time-resolved (TR) experiments, where the amount of sample required per reaction…
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Ultrafast solvent-to-solute proton transfer mediated by intermolecular coherent vibrations
Abstract Ultrafast photoinduced excited-state proton transfer (ESPT) plays a crucial role in protecting biomolecules and functional materials from photodamage. However, the influence of solute-solvent interactions on ESPT dynamics remains under active investigation. Here, we present an ultrafast…
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S9 protease WprP2 catalyzes uniform cleavage on the precursor peptide in RiPP biosynthesis
Abstract Serine proteases in ribosomally synthesized and post-translationally modified peptides (RiPPs) catalyze the cleavage on the precursor peptides in the biosynthesis of RiPP natural products. Here, we identified an uncharacterized serine protease WprP2 from Streptomyces venezuelae NPDC049867…
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Benchmarking deep learning models for predicting anticancer drug potency (IC50) with insights for medicinal chemists
Abstract Potency (IC50) prediction of small molecules is pivotal for anticancer drug development. This study benchmarked five deep learning (DL) models for IC50 prediction—DeepCDR, DrugCell, PaccMann, Precily, and tCNN—against a simple mean-based Baseline using standardized GDSC datasets and…
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Synergistic cation-facet effects boost alkaline hydrogen evolution kinetics on stepped Pt surfaces
Abstract Understanding how electrolyte-catalyst interactions govern reaction kinetics is crucial for advancing electrocatalytic hydrogen production. Here, we elucidate the atomic-scale synergy between alkali cations and platinum surface structure in accelerating the alkaline hydrogen evolution…
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Direct diazotization of indoles with 2-Methoxyethyl nitrite
Abstract In pursuit of the reductive conversion of NO in organic synthesis, this study presents the direct diazotization of indoles using 2-methoxyethyl nitrite (MOE-ONO). Diazo compounds are invaluable intermediates in organic synthesis, serving as carbene precursors for constructing diverse…
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Double Z-scheme biochar-based g-C3N4/Bi2WO6/Ag3PO4 nanocomposite for efficient removal of antibiotics and synergistic mechanisms
Abstract Photocatalysis research has evolved towards increasingly sophisticated structural regulation and material design. The synergistic enhancement of photocatalysis by multi-component semiconductors and biochar warrants detailed investigation. This study introduces an innovative biochar-based…
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