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121.
Fused-sphere surfaces can be used to mimic a molecular boundary associated with a constant value of the electron density. The simplest of such fused-sphere models are constructed by using the atomic radii for the spherical isodensity surfaces of individual atoms. In this work, we discuss the extension of this model to molecules containing atoms beyond the second row. In these many- electron systems, the computation of electron densities is usually simplified by adopting a pseudopotential (or effective-core potential) approach. Here, we discuss the performance of large- and small-core pseudo-potential calculations as a tool to derive atomic radii. Our results provide an optimum set of variable radii that can be used to build fused-sphere surfaces. This continuum of surfaces provides a simple approximation to the low-electron-density regions around molecules with heavy atoms. 相似文献
122.
Zhanglin Liu Dong Tian Fei Shen Lulu Long Yanzong Zhang Gang Yang Yongmei Zeng Jing Zhang Jinsong He Ying Zhu Shihuai Deng 《中国化学快报》1990,30(12):2221-2224
Four distinct biochars were employed to remove three typical pollutants, meanwhile, path analysis, a multi-statistical regression method, was performed to elucidate the dominant factors of biochar adsorption. This work can provide a new insight to prepare a targeted biochar as adsorbents. 相似文献
123.
In this paper, we develop a novel adjacency matrix, He-matrix, corresponding to the dualist graph. Without using the graph center concept, we advance a novel nomenclature of polycyclic aromatic hydrocarbons. Further, we derive some distinguishing theorems about PAH molecules and present some results of our automatic derivatization and automatic classification counting of fused PAH molecules. 相似文献
124.
A novel hybrid optimization method called quantum stochastic tunneling has been recently introduced. Here, we report its implementation within a new docking program called EasyDock and a validation with the CCDC/Astex data set of ligand-protein complexes using the PLP score to represent the ligand-protein potential energy surface and ScreenScore to score the ligand-protein binding energies. When taking the top energy-ranked ligand binding mode pose, we were able to predict the correct crystallographic ligand binding mode in up to 75% of the cases. By using this novel optimization method run times for typical docking simulations are significantly shortened. 相似文献
125.
呋喃-乙酸分子间相互作用的量子化学研究 总被引:6,自引:0,他引:6
用密度泛函理论B3LYP方法选取6-311++G(d,p)基组对呋喃-乙酸复合物进行了量子化学计算研究, 通过在相同水平下的频率振动分析发现了该势能面上6个极小值点, 其最稳定构型对应一强O…H—O型氢键, 其结合能在消除基组重叠误差后为-20.87 kJ•mol-1. 通过自然键轨道(NBO)分析, 研究了电荷转移及轨道相互作用. 通过自洽反应场(SCRF)理论中的Onsager 溶剂模型在介电常数分别为1.0, 2.247, 4.9, 7.58, 10.36, 20.7, 32.63, 38.2, 46.7, 78.39的不同溶剂环境下重新优化呋喃与乙酸势能面上最稳定构型A, 研究了溶剂对呋喃-乙酸复合物几何构型、电荷分布、偶极矩以及结合能的影响. 发现溶剂化作用增大了呋喃与乙酸分子间的结合能, 导致O…H距离减小, H—O振动频率红移. 当溶液介电常数在1.0~32.63范围时, 溶剂效应十分显著, 当介电常数大于32.63后, 溶剂化作用几乎达到了极限. 相似文献
126.
127.
《Operations Research Letters》2022,50(5):470-474
An independent set game is a cooperative game dealing with profit sharing in the maximum independent set problem. A population monotonic allocation scheme is a rule specifying how to share the profit of each coalition among its participants such that every participant is better off when the coalition expands. In this paper, we provide a necessary and sufficient characterization for independent set games admitting population monotonic allocation schemes. Moreover, our characterization can be verified efficiently. 相似文献
128.
文中证明了有限预序集与有限偏序集的一些性质,并基于有限集上的拓扑和其上预序的一一对应关系,利用这些性质通过对极小元和极大元个数进行分类讨论,以一种有别于计算机算法而又容易理解的计算方法得出6元素集合上的T0拓扑总数为130023. 相似文献
130.
K. C. Kiwiel 《Applied Mathematics and Optimization》1995,32(3):235-254
Letf: n (–, ] be a convex polyhedral function. We show that if any standard active set method for quadratic programming (QP) findsx(t)= arg min
x
¦x¦2/2+t
f(x) for somet> 0, then its final working set defines a simple equality QP subproblem, whose Lagrange multiplier can be used both for testing ift is large enough forx(t) to coincide with the normal minimizer off, and for increasingt otherwise. The QP subproblem may easily be solved via the matrix factorizations used for findingx(t). This opens up the way for efficient implementations. We also give finite methods for computing the whole trajectory {x(t)}
t
0, minimizingf over an ellipsoid, and choosing penalty parameters inL
1QP methods for strictly convex QP.This research was supported by the State Committee for Scientific Research under Grant 8S50502206. 相似文献