Results 11 to 20 of about 1,460 (136)
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
doaj +1 more source
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
doaj +1 more source
Eclética Química, 2018 Quantum Chemical calculations for group 14 elements of Periodic Table (C, Si, Ge, Sn, Pb) and their functional groups have been carried out using Density Functional Theory (DFT) based reactivity descriptors such as group electronegativities, hardness and
Ricardo Vivas-Reyes, A. Aria
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Angewandte Chemie, EarlyView.A 310‐helix‐mediated conformational switch promotes a front‐face SNi‐like catalysis by human A4GALT. Mechanism‐guided design identifies AdaGalCer as a selective modulator of globotriaosylceramide (Gb3) biosynthesis, opening a clear route toward new Fabry disease therapeutics.
Nicky de Koster +13 more
wiley +2 more sources
Journal of Chemistry, 2016 A periodic density functional study of the V, Fe, and Ni sublayer doped MgO(100) and BaO(100) surfaces was carried out using a periodic approach in the context of the GGA approximation. Results suggest that doping atoms accommodate better in the MgO than
Rafael Añez, Aníbal Sierraalta
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A Theoretical Study of the C–X Bond Cleavage Mediated by Cob(II)Aloxime
Molecules, 2022 The C–X bond cleavage in different methyl halides (CH3X; X = Cl, Br, I) mediated by 5,6-dimethylbenzimidazole-bis(dimethylglyoximate)cobalt(II) (CoIICbx) was theoretically investigated in the present work. An SN2-like mechanism was considered to simulate
Luis E. Seijas +5 more
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TriplatinNC and Biomolecules: Building Models Based on Non-covalent Interactions
Frontiers in Chemistry, 2019 The class of polynuclear platinum(II) compounds have demonstrated a great interest because their high activity against cancer cells. Among these new compounds, the TriplatinNC also called AH78, demonstrated surprising antitumor activity, in some cases ...
Nathália M. P. Rosa +3 more
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