Results 31 to 40 of about 18,272 (254)
Applied Sciences, 2023 Predicting the dielectric strengths of organic compounds is critical for identifying potential insulating gases. However, experimental evaluation techniques are time-consuming, and current computational protocols are limited in scope.
Min Kyu Choi, Ki Chul Kim
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Investigation of Nickle Nanoclusters Properties by Density Functional Theory [PDF]
International Journal of New Chemistry, 2018 Clusters play important role for understanding and transferring microscopic to macroscopic properties.Geometric and electron properties of Small nickel clusters up to the tetramer has been investigated by Density Functional Theory (DFT).
Aram Ghaempanah, Darioush Sharafie
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Enhancing Low‐Temperature Performance of Sodium‐Ion Batteries via Anion‐Solvent Interactions
Advanced Functional Materials, EarlyView.DOL is introduced into electrolytes as a co‐solvent, increasing slat solubility, ion conductivity, and the de‐solvent process, and forming an anion‐rich solvent shell due to its high interaction with anion. With the above virtues, the batteries using this electrolyte exhibit excellent cycling stability at low temperatures. Abstract Sodium‐ion batteries
Cheng Zheng +7 more
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Ring and Linear Structures of CdTe Clusters
Quantum ReportsWe report the results of an ab initio study of the linear and ring structures of cadmium telluride clusters [CdTe]n (CdnTen) n ≤ 10 within the generalized gradient approximation (GGA) and Purdue–Burke–Ernzerhof (PBE) parameterization with Hubbard ...
Andrii Kashuba +4 more
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Indolo‐Fused MR‐TADF Materials and their Application in Organelle‐Targeted Bioimaging
Advanced Functional Materials, EarlyView.Using indolo‐fusion and sulfur bridging, four multi‐resonance thermally activated delayed fluorescent (MR‐TADF) materials are reported based on the quinolino[3,2,1‐de]acridine‐5,9‐dione (QAO) framework. Functionalization of these dyes with phosphonium groups enables cellular imaging with mitochondrial targeting in glassy organic nanoparticles ...
Sushil Sharma +5 more
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STRUCTURAL AND ELECTRONIC PROPERTIES OF CuO, CuO2 AND Cu2O NANOCLUSTERS – A DFT APPROACH
Medžiagotyra, 2015 The realistic structures of CuO, CuO2 and Cu2O were completely optimized using density functional theory approach. The different structures were optimized to study the structural stability, dipole moment, point symmetry, HOMO-LUMO gap, ionization ...
Chandiramouli RAMANATHAN +2 more
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Advanced Functional Materials, EarlyView.The design of intrinsically robust stretchable semiconducting polymers was achieved through OTBS‐mediated post‐functionalization of PDPP2T side chains with UPy units, generating dual hydrogen‐bonding motifs comprising weaker urethane linkages and strong quadruple UPy interactions along the long alkyl side chain, which is crucial for achieving desirable
Dinda Bazliah +7 more
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Zanco Journal of Pure and Applied Sciences, 2020 The title compounds with different optically active substituted ester of hydantoic and thiohydantoic were synthesized by the reaction of corresponding enantio-pure amino acids methyl ester hydrochloride with phenylisocyanate/thiocyanate in the ...
Hiwa Omer Ahmad
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International Journal of Electrochemical Science, 2014 The relationships between corrosion inhibition performance of three kinds of benzimidazole inhibitors compounds and their molecular electronic properties have been investigated using quantum chemistry method.
Shuangkou Chen +4 more
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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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