Guo, D. H. Wei and Y. Qiao, A DFT study on PBu3-catalyzed intramolecular cyclizations of N-allylic substituted 伪-amino nitriles for the formation of functionalized pyrrolidines: mechanisms, selectivities, and the role of catalysts, Org. Biomol. Chem., 14 (2016), 3130-3141....
通过对铀采用相对赝势基组,其它原子使用6-31+G(d)基组,应用密度泛函理论(DFT)以及B3LYP方法对UO2+2离子与F-、CO2-3和NO-3的各配位结构进行优化和频率计算.计算考虑了... 辜家芳,陆春海,陈文凯,... - 《物理化学学报》 被引量: 3发表: 2008年 ...
图像隐形水印是其中最主要的研究方向, 按照嵌入位置可分为空间域方法和变换域( DCT, DFT 和DWT 等) 方法。为了使水印信息有更好的鲁棒性(抵抗攻击的能力)众多学者采用变换域中的嵌入方法,前面我有两篇博客涉及到了有关DCT的数字水印方法和算法,接下来将分别介绍基于DCT、DFT、DWT三种基础图像变换技术的数字水印方...
we now investigate the origins of this behaviour by deriving the exchange interactions. For this purpose, we employ density functional theory (DFT). The resulting values of the interaction strengths are plotted as a function of the onsite interactionUin Fig.1cforU = 5.5–8 eV as this...
(DFT)[14],[15]. The exchange and correlation effects were treated in the framework of Perdew-Burke-Ernzerhof (PBE) functional of theGeneralized Gradient Approximation(GGA)[16]. Vanderbilt-type ultra-softpseudopotential[17]has been used to accommodate thecoulomb potentialenergy due to interaction ...
The energetic and electronic structures of V-doped anatase TiO2 have been investigated systematically by the GGA+U approach, including replacement of Ti by... R Long,NJ English - 《Chemphyschem》 被引量: 41发表: 2010年 Electronic properties of vanadium-doped TiO2. The electronic properties of va...
The band gaps were severely underestimated by SOC-DFT, as has been demonstrated in previous studies14,15. The partial density of states analysis (Fig. 1) showed that the valence band maximum (VBM) arises predominantly from the 5p-orbital of I with a small con- tribution from the 6s-...
Variable-temperature <sup>1</sup>H NMR studies and abinitio (B3LYP) calculations have revealed hydride site exchange in [Ir(H)<sub>2</sub>(H<sub>2</sub>)(PBu<sub>2</sub><sup>t</sup>Ph)<sub>2</sub>][BAr<sub>4</sub><sup>′</sup>] [Ar′=C<sub>6</sub>H<sub>3</...
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With the above preliminary structure determination, the corresponding electronic structure was further estimated with the Anisimov-type rotational invariant DFT + U method with CASTEP code, as shown in Figure S24. The Hubbard U parameter was self-consistently determined on the basis of our previous ...