密度泛函理论 - Open Access .click

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Simulation research on properties of Li-ion battery electrode materials & silicon oxides [PDF]

, 2009
能源与环境、纳米材料科学两大领域受到了世人的广泛关注。作为“下一代”电池，环境友好的锂离子电池已成为当今能源与环境领域中的热点和重点。而纳米材料科学领域中，因其在纳米尺度电子和光电子器件等领域中的潜在应用前景，硅纳米线的相关性质及其生长机制，近些年来，同样受到了广泛关注。本文采用密度泛函理论(DFT)、DFT+U以及从头算分子动力学等计算模拟方法对正硅酸盐Li2MSiO4(M=Mn，Fe，Co，Ni)系列正极材料、Li2.5Cu0.5N负极材料 ...
吴顺情
core

SF₆/N₂混合气体弧后分解产物检测与分析

Gaoya dianqi
目前电力行业中SF6/N2混合气体代替纯SF6逐步得到推广，开展SF6/N2混合气体放电分解产物检测对电气设备运行状态评估具有重要意义。为探究SF6/N2混合气体电弧放电分解产物规律，开展了电弧放电实验，提出铜管引气技术并结合气相色谱仪解决了痕量组分难以快速有效检测的技术难题，实现了对SF6/N2混合气体电弧放电后分解产物的定性和定量检测，并利用密度泛函理论对主要分解路径的反应热进行计算，分析分解产物的形成原因和体积分数的变化规律。结果表明，SF6/N2混合气体在电弧放电下分解组分主要有CF4、CH4 ...
封鼎 +5 more
doaj

Theoretical Studies on Surface-enhanced Raman Spectroscopy (SERS) of p-Aminothiophenol (PATP) [PDF]

, 2008
表面增强拉曼光谱具有很高的检测灵敏度和可获得高质量的表面吸附分子的拉曼光谱信号，是研究金属纳米结构表面和表面吸附分子的重要的光谱学手段之一。目前，人们对这种增强效应的机理仍缺乏全面理解，常认为主要是来自物理增强和化学增强两种机理，而化学增强机理较为复杂，需要在量子力学水平上进行描述。对巯基苯胺分子（PATP）的双官能团结构使得它在表面增强拉曼光谱的研究中发挥了重要的作用。该分子吸附在粗糙银电极或银纳米结构上表现出所谓的“b2模显著的增强”的现象。目前，文献中有三种不同的化学增强机理来解释这种光谱的变化 ...
刘秀敏
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[Research progress on deep learning-based computer-aided diagnosis of thyroid nodules using ultrasound imaging]. [PDF]

Sheng Wu Yi Xue Gong Cheng Xue Za Zhi
Zhou X, Qiu M, Shang J, Wei G.
europepmc +1 more source

[Research progress on quantitative magnetic susceptibility imaging reconstruction method based on improved U-network model]. [PDF]

Sheng Wu Yi Xue Gong Cheng Xue Za Zhi
Yang W, Zhang R, Keung S.
europepmc +1 more source

[Adaptive lesion-aware fusion network for joint grading of multiple fundus diseases]. [PDF]

Sheng Wu Yi Xue Gong Cheng Xue Za Zhi
Zeng W, Guo S.
europepmc +1 more source

[A motor imagery decoding study integrating differential attention with a multi-scale adaptive temporal convolutional network]. [PDF]

Sheng Wu Yi Xue Gong Cheng Xue Za Zhi
Dong Z, Bao X, Yang Y, Wu J.
europepmc +1 more source

[A method for emotion transition recognition using cross-modal feature fusion and global perception]. [PDF]

Sheng Wu Yi Xue Gong Cheng Xue Za Zhi
Jie L, Zou Y, Li Z, Lyu B, Zheng W, Li M. +5 more
europepmc +1 more source

[Diffusion cycle-consistent generative adversarial networks for pelvic active bone marrow segmentation]. [PDF]

Nan Fang Yi Ke Da Xue Xue Bao
Zhuo L +5 more
europepmc +1 more source

[Evaluation of an interpretable 12-lead ECG automatic diagnosis model based on deep feature fusion]. [PDF]

Nan Fang Yi Ke Da Xue Xue Bao
Lu X, Chen H, Wu Q, Wen Y, Liu G, Chen C. +5 more
europepmc +1 more source