应用原子-键电负性均衡方法预测超氧化物歧化酶催化反应的活性部位

应用原子-键电负性均衡方法计算了超氧化物歧化酶的电荷分布和Fukui函数. 结果表明, 超氧化物歧化酶活性中心与超氧阴离子自由基作用时, 金属离子电荷转移在0.1 e～0.3 e之间, 而配体原子等的电荷转移却很小; 同时金属离子的Fukui函数大于配位原子的Fukui函数. 超氧化物歧化酶活性中心与抑制剂作用失活后, 金属离子的Fukui函数小于抑制剂中配位原子的Fukui函数. 电荷转移和Fukui函数表明, Mn, Fe和Cu离子分别是含锰、铁和铜锌超氧化物歧化酶的活性中心部位, 该预测不仅与量子化学理论计算一致, 而且与实验现象相吻合.     

利用二维属性直方图的最大熵的图像分割方法

提出二维属性直方图的概念。它是一种由先验知识约束的二维直方图,可以使一些图像处理方法得到简化和变得可行。在此基础上提出一种基于二维属性直方图的图像分割方法。该方法步骤是构造图像的属性集,确定相应的二维属性直方图,然后利用二维属性直方图的最大熵法确定灰度阈值。为了说明该方法的性能,将其用于一种海底小目标图像分割。同时,也使用一维属性直方图的最大熵分割法。结果表明该方法比一维属性直方图的最大熵法抗干扰性更强,分割效果更好。二维属性直方图的概念具有理论意义与应用价值。该方法适用于图像有某种先验知识的场合。     

Molecular electronegativity in density functional theory (VI) --Atom-bond electronegativity equalization model

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Real-time histogram generation using active optical scanning

A prototype of an optical-electronic histogram generator has been designed and tested for one-dimensional objects. In this scheme, the object to be analysed is laser scanned. The resulting optical signal is detected by a photodetector, which generates an electrical signal output that is subsequently analysed with a combination of analogue and digital electronics. The system is shown to be fairly modular in design. Various aspects of the extension of the design to two dimensions are discussed.     

Application of the ABEEM/MM model in studying the properties of the water clusters (H2O) n ( n =7?10)

ABEEM/MM model has been applied to compute the various properties characterizing water clusters (H₂O) _n (n = 7−10), such as optimized geometries, the hydrogen bonds number, cluster interaction energies, stabilities, ABEEM charge distributions, dipole moments, structural parameters, and so on, and to describe the transition reflected by the hexamer region from two-dimensional (from dimer to pentamer) to three-dimensional structures (for clusters larger than the hexamer). Supported by the National Natural Science Foundation of China (Grant No. 20373021)     

青霉素基团性质的分析

以密度泛函理论和电负性均衡原理为基础,应用修正的电负性均衡方法,并自编程序,用最小二乘法,拟合确定了H,C,O,N,F和Cl以及S等各种类型原子的价态电负性、价态硬度和能量的相关参数;从电负性均衡原理的观点,利用这些参数确定了一些青霉素基团的电负性和电荷分布,并进行了讨论.     

Negative and Infinite Fukui Functions: The Role of Diagonal Dominance in the Hardness Matrix

The possible genesis of negative atom condensed Fukui functions is discussed based on hardness kernel matrix relationships. The recent hypothesis that diagonal dominance of the hardness matrix is a requirement for positive Fukui functions is proven, and general considerations also predict the possibility of regions with numerically unstable Fukui functions, including discontinuities.     

基于直方图均衡化的Robinson图像边缘检测算法

针对图像边缘检测,现有Robinson相关算法存在效率低、阈值设定随机性大、易出现伪边缘等问题,提出一种改进Robinson的图像边缘检测算法。该算法利用直方图均衡化对图像进行增强,然后将Robinson算子原有的八方向梯度依照两两垂直原则组合为八组,分别计算每组梯度的范数,并取其最大值作为该像素点的梯度。最后取整幅图像的灰度均值作为阈值来识别图像的边缘像素和背景像素。实验表明,相对于现有相关算法,该算法检测结果更加清晰完整,同时避免了传统算子人为设定阈值随机性大的问题。     

Image contrast enhancement using adjacent-blocks-based modification for local histogram equalization

Infrared images usually have some non-ideal characteristics such as weak target-to-background contrast and strong noise. Because of these characteristics, it is necessary to apply the contrast enhancement algorithm to improve the visual quality of infrared images. Histogram equalization (HE) algorithm is a widely used contrast enhancement algorithm due to its effectiveness and simple implementation. But a drawback of HE algorithm is that the local contrast of an image cannot be equally enhanced. Local histogram equalization algorithms are proved to be the effective techniques for local image contrast enhancement. However, over-enhancement of noise and artifacts can be easily found in the local histogram equalization enhanced images. In this paper, a new contrast enhancement technique based on local histogram equalization algorithm is proposed to overcome the drawbacks mentioned above. The input images are segmented into three kinds of overlapped sub-blocks using the gradients of them. To overcome the over-enhancement effect, the histograms of these sub-blocks are then modified by adjacent sub-blocks. We pay more attention to improve the contrast of detail information while the brightness of the flat region in these sub-blocks is well preserved. It will be shown that the proposed algorithm outperforms other related algorithms by enhancing the local contrast without introducing over-enhancement effects and additional noise.     

Adaptive grayscale adjustment-based stripe noise removal method of single image

An effective adaptive grayscale adjustment-based stripe noise removal method of single image is presented. In this method, we extract all stripe noise spectra from each frame, and then exclude relatively stationary images by sub-pixel registration to obtain continuously moving image sequences. By accumulating the same frequency spectra of the image sequences, we acquire accurate stripe noise spectra. Using the proportion of each stripe noise spectrum, we calculate the new histogram of the current column image, thereby effectively diminishing all frequency noises. In using the histogram for grayscale processing, we adopt the coefficient weight of the bilateral filtering function. Through intensity and distance factors, this function controls the ratio of the column histograms included in the calculation of the new current column histogram. This prevents the production of artifacts in the proposed method. Experiments demonstrate that our algorithm efficiently removes stripe noise and exhibits better performance than do the other algorithms discussed in literature.