Results 11 to 20 of about 535,188 (168)
Can We Safely Obtain Formal Oxidation States from Centroids of Localized Orbitals?
Molecules, 2020 The use of centroids of localized orbitals as a method to derive oxidation states (OS) from first-principles is critically analyzed. We explore the performance of the closest-atom distance criterion to assign electrons for a number of challenging systems,
Martí Gimferrer +2 more
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Exfoliation Energy as a Descriptor of MXenes Synthesizability and Surface Chemical Activity
Nanomaterials, 2021 MXenes are two-dimensional nanomaterials isolated from MAX phases by selective extraction of the A component—a p-block element. The MAX exfoliation energy, Eexf, is considered a chemical descriptor of the MXene synthesizability. Here, we show, by density
Daniel Dolz +3 more
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Molecules, 2023 Amphotericin B (AmB) is an antibiotic with a wide spectrum of action and low multidrug resistance, although it exhibits self-aggregation, low specificity, and solubility in aqueous media. An alternative for its oral administration is its encapsulation in
Jennifer Cuellar +3 more
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Frontiers in Astronomy and Space Sciences, 2021 Anomalous microwave emission (AME) is detected in many astrophysical environments as a foreground feature typically peaking between 20–30 GHz and extending over a 10–60 GHz range. One of the leading candidates for the source of AME is small spinning dust
Joan Mariñoso Guiu +5 more
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Nature Communications, 2017 The lack of band gap controllability in graphene severely restricts its use in nanoelectronics. Here, the authors predict that post-graphene organic Dirac materials should allow for exceptional electronic tunability between graphene-like semimetallicity ...
Isaac Alcón +3 more
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An unconstrained approach to systematic structural and energetic screening of materials interfaces
Nature Communications, 2022 Predicting structures and stabilities of solid-solid interfaces presents an ongoing and increasingly important challenge for development of new technologies.
Giovanni Di Liberto +2 more
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Au Single Metal Atom for Carbon Dioxide Reduction Reaction
Chemistry, 2023 CO2 is the gas that contributes the most to the greenhouse effect and, therefore, to global warming. One of the greatest challenges facing humanity is the reduction of the concentration of CO2 in the air.
Anna Vidal-López +3 more
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Magnetochemistry, 2021 Pt(0) complexes have been widely used as catalysts for important reactions, such as the hydrosilylation of olefins. In this context, nuclear magnetic resonance (NMR) spectroscopy plays an important role in characterising of new structures and elucidating
Joyce H. C. e Silva +2 more
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Ciencia, Tecnología y Salud, 2022 La obtención de información estructural tridimensional de una proteína es de suma importancia en campos tan variados como la bioquímica funcional, las ciencias de materiales o biomédicas.
Omar E. Vélasquez-González +1 more
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Direct Access to Chiral Piperidines by Enantioselective HAT‐Initiated C(sp3)─H Oxidation
Angewandte Chemie, EarlyView.The direct desymmetrization of piperidines is achieved through manganese‐catalyzed enantioselective α‐C(sp3)─H oxidation with hydrogen peroxide, affording versatile chiral N,O‐acetals in good yields and with high enantio‐ and diastereoselectivity. These intermediates provide access to diverse functionalized piperidines with retention of chirality ...
Sethuraman Muthuramalingam +5 more
wiley +2 more sources