DFTDipolemomentHalf-SandwichlanthanidesElectronic structure of the half-sandwich complexes [Ln(AlMe4)2CpR] with (Ln=Lu, Y, La), (CpR = 1,3-(Me3Si)2C5H3 and C5Me5), has been investigated using density functional theory method at the ZORA/PW91/TZP level. The study reveals that the ...
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A DFT investigation of structure and spectroscopic properties of haplophytine and its half-moleculesTheoretical or Mathematical/ chemical shiftdensity functional theoryhydrogen bondsmacromoleculesmolecular biophysicsmolecular configurationsmolecular electronic states...
相较于最先进的非贵金属ORR催化剂(Co,Fe,Mn等)和基于Ag的ORR催化剂,LN-Ag表现出了优异的ORR性能。令人兴奋的是,在空气阴极中添加Ag催化剂的锌-空气电池具有262.85 mW cm-2的超高放电功率密度,这优于已报道的Ag基电池。 本文进一步进行了密度泛函理论(DFT)计算,以了解堆垛层错(SFs)对催化剂ORR过程的影响。OR...
First-principles calculations to investigate half-metallic ferromagnetism in Zn0.50Ti0.50S alloy by using DFT+U calculationsAicha BahnesMohammed El Amine MonirYounes MouchaalFouad El Haj HassanZohra BahnesAbdelkarim Bendoukha Reguig
Half㎝etallicity in Quaternary Heusler Alloys with 3 d and 4 d Elements: Observations and Insights from DFT Calculationscomputational physicsdensity functional theoryelectronic band structurehalf﹎etalsHeusler alloysmagnetismIn this work, important insights into the evolution of half﹎etallicity in ...
Thermoelectric and half-metallic behavior of the novel Heusler alloy RbCrC: Ab-initio DFT studyHalf-Heuslerhalf-metallicityelasticthermodynamicthermoelectric propertiesThe aim of this work is to investigate the half-metallicity behavior, elastic, thermodynamic and thermoelectric properties of the heusler ...
DFTCo2TaAlThermoelectricHalf-metalThermodynamic phase diagramThe electronic, thermoelectric, optical and thermodynamic stability of the full-Heusler compound Co2TaAl is investigated under hydrostatic pressure in the range of (25.4 to 26.3 GPa) within the framework of the density functional theory and the ...
Theoretical investigations on half metallicity in Ni doped ZnS are also presented in the current work to correlate the experimental results with the magnetic properties obtained for this material through DFT calculations. 2. Experimental section 2.1. Chemicals All reagents, zinc chloride (≥98%), ...
1) half-cycle discrete Fourier transform (HCDFT) 半波傅里叶算法1. In order to have fast responding time of microprocessor-based protection, the half-cycle discrete Fourier transform (HCDFT) has been most widely used for fast computing the fundamental frequency component. 在系统发生故障期间,...