Results 51 to 60 of about 93,451 (264)
Molecules, 2022 Density functional theory (DFT) is a widely used computational method for predicting the physical and chemical properties of metals and organometals. As the number of electrons and orbitals in an atom increases, DFT calculations for actinide complexes ...
Youngjin Kwon +2 more
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Quantum Emitters in Hexagonal Boron Nitride: Principles, Engineering and Applications
Advanced Functional Materials, EarlyView.Quantum emitters in hexagonal boron nitride have emerged as a promising candidate for quantum information science. This review examines the fundamentals of these quantum emitters, including their level structures, defect engineering, and their possible chemical structures.
Thi Ngoc Anh Mai +8 more
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Advanced Functional Materials, EarlyView.A spin group (SG)‐based mechanism is proposed to realize a single pair of Weyl points. PT‐symmetric nodal lines (NLs) persist under T‐breaking, protected by the combination of SG and P symmetry. When considering spin‐orbit coupling, the SG‐protected NL will split into Weyl points, which will also induce anomalous transport phenomena arising from ...
Shifeng Qian +6 more
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Phase Stability in U-6Nb Alloy Doped with Ti from the First Principles Theory
Applied Sciences, 2020 First-principles calculations within the density-functional-theory (DFT) approach are conducted in order to explore and explain the effect of small amounts of titanium on phase stability in the U-6Nb alloy.
Alexander Landa +2 more
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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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CO2@C84: DFT Calculations of Structure and Energetics
InorganicsEncapsulations of carbon dioxide into D2(22)-C84 and D2d(23)-C84 fullerenes are evaluated. The encapsulation energy is computed with the DFT M06-2X/6-31+G* approach corrected for the basis set superposition error evaluated by the counterpoise method. The
Zdeněk Slanina +4 more
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Advanced Functional Materials, EarlyView.Coating the standard polypropylene separator with a porous red phosphorous nanosheet greatly improves cycling performance in Li electrode cells. The phosphorus‐based surface chemistry deactivates electrolyte solvent decomposition and enhances the cleavage of F‐containing salt, resulting in an inorganic‐dominated electrolyte interphase (SEI) composition
Jiangpeng Wang +9 more
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Advanced Functional Materials, EarlyView.HKUST‐1/TiO2 composite materials show a very high photocatalytic hydrogen evolution rate which increases as a function of the irradiation time until reaching a plateau and even surpasses the performance of the 1%Pt/TiO2 material after three photocatalytic cycles.
Alisha Khan +9 more
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DFT calculations of thermo-mechanical properties of Be-chalcogenides [PDF]
, 2022 Bimal Kumar Sarkar
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Atomic Size Misfit for Electrocatalytic Small Molecule Activation
Advanced Functional Materials, EarlyView.This review explores the application and mechanisms of atomic size misfit in catalysis for small molecule activation, focusing on how structural defects and electronic properties can effectively lower the energy barriers of chemical bonds in molecules like H2O, CO2, and N2.
Ping Hong +3 more
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