Results 81 to 90 of about 89,902 (264)
Raw density functional theory calculations (Turbomole) of monomeric and dimeric species.
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Synthesis and DFT calculation of a novel
, 2015 -INITIO; VIBRATIONAL FREQUENCIES; ELECTRONIC-STRUCTURE; SORPTION-SPECTRA; ORGANIC CATIONS; HARTREE-FOCK; IR In this study, 5,17-di(2-antracenylazo)-25,27-di(ethoxycarbonylmethoxy)-26,28-dihydroxycalix[4]arene has been synthesized from 2-aminoantracene and 25,27-dihydroxy-26,28-diethylacetate calix[4]arene.
Bayrakdar, A +4 more
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Advanced Functional Materials, EarlyView.Methane photocatalytic activation under mild conditions remains a formidable challenge in the synthesis of solar fuels. In this review, we emphasize the growing importance of multifunctional materials and hybrid systems within a unified mechanistic framework that integrates selective C─H bond activation, formation and control of intermediates, C─C ...
Di Hu +5 more
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Chemically Fueled Systems Chemistry Across Length Scales
Advanced Functional Materials, EarlyView.Chemically fueled reaction cycles regulate processes through single and multiple catalytic sites on the molecular and assembly scale. This gives rise to unique kinetically controlled properties/functions like spatio‐temporal catalysis, oscillations, optical properties, and perform work.
Brigitte A. K. Kriebisch, Job Boekhoven
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Supercell Band Calculations and Correlation for High-𝑇𝐶 Copper Oxide Superconductors
Advances in Condensed Matter Physics, 2010 First principle band calculations based on local versions of density functional theory (DFT), together with results from nearly free-electron models, can describe many typical but unusual properties of the high-𝑇𝐶 copper oxides.
T. Jarlborg
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Advanced Functional Materials, EarlyView.Highly luminescent chiral manganese halide crystals are synthesized using chiral ligands, and they exhibit dissymmetry factors up to 1.4 × 10−2 and show X‐ray detection scintillation capability with a light yield of 43 380 photons/MeV and a low detection limit of 0.05198 µGyair·s−1.
Yue Han +9 more
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Charge Generation and Recombination Pathways in All‐Polymer Bulk Heterojunction Solar Cells
Advanced Functional Materials, EarlyView.Multimodal spectroscopy and device analysis reveal how field‐dependent charge generation, transport limitations, and non‐geminate recombination govern performance losses in all polymer solar cells. The results identify the key processes controlling charge extraction and recombination, providing insights for the design of more efficient all‐polymer ...
Shahidul Alam +17 more
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The Stability Prediction and Epitaxial Growth of Boron Nitride Nanodots on Different Substrates
MoleculesBoron nitride (BN) is a wide-bandgap material for various applications in modern nanotechnologies. In the technology of material science, computational calculations are prerequisites for experimental works, enabling precise property prediction and ...
Muhamad Jalu Purnomo +4 more
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DFT Calculation for Adatom Adsorption on Graphene
, 2011 Graphene is well-known to be two-dimensional material made of carbon atoms. Graphene is the basic material to form nanotube, fullerene and graphite. Graphene is a substance that attracts attention not only as parts of the nanocarbons but also for its own interesting electronic and mechanic properties ( T. Ando, A. K. Geim et.al, K.S.
Kengo Nakada, Akira Ishii
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Advanced Functional Materials, EarlyView.In this work, diamonds with negative charged silicon‐vacancy (SiV−) centers have been designed for use as thermometers in biomedical applications. Multiparametric analysis of the emission characteristics of the SiV− centers provides extraordinary sensitivity for temperature detection in the physiological temperature range.
María Gragera +6 more
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