Results 11 to 20 of about 1,455 (136)
Transferable Semiempirical Models for Judd-Ofelt Parameters and Multiphonon Relaxation in Eu<sup>3+</sup> Complexes: Toward an Experiment-Free Luminescence Design. [PDF]
J Comput ChemABSTRACT The rational design of lanthanide‐based luminescent systems using purely theoretical approaches remains challenging due to the reliance of existing models on experimental data. Herein, we propose a theoretical protocol for the design of new Eu3+ based luminescent systems, starting from a previously synthesized and experimentally characterized ...
Neto CMB +5 more
europepmc +2 more sources
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
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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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
doaj +1 more source
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
Redirecting a Native Ene‐Reductase Toward Desaturation With Reverse Enantioselectivity
Angewandte Chemie, EarlyView.A native ene‐reductase, XenA, was repurposed to catalyze the reverse‐enantioselective desaturation of cyclohexanones. The final variant was obtained through extensive protein engineering, combining PROSS‐guided computational design with mutagenesis and screening.
Qing‐Qing Zeng +4 more
wiley +2 more sources
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
doaj +1 more source
Angewandte Chemie, EarlyView.ZnHfOx catalysts enable highly selective hydrogenation of CO2 to methanol over a wide range of Zn contents, as the Zn‐VO‐Hf active motif (VO = oxygen vacancy) exists not only in solid solution‐type ZnHfOx for low Zn contents (≤ 35 mol%), but also as HfOx cluster/single atom decorated ZnO surfaces for Zn contents > 95 mol%.
Alexander Oing +8 more
wiley +2 more sources
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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