置换行列式及其应用

在定义置换方阵的基础上，讨论了置换行列式的性质和若干应用     

自动网格形状测试技术

采用网格投影和亚象素技术，成功地进行了自动网格法的三维形状自动测量．提出了一种新的网格点分割法——全场阈值函数法，加快了分割速度，提高了分割质量．并且还提出了一种利用网格相邻位置关系进行搜索编码的新方法，解决了大变形或含空缺点网格点阵的自动编码和匹配问题．通过对标准斜面和圆柱面进行的实测研究，验证了自动网格形状测试法可以快速自动地进行高精度测量．文中给出了部分实验结果     

行列式的一种计算法

1Vandermonde行列式下述行列式Vn称为n阶Vandermonde行列式[1],其可表示为Vn=1 1…1b1b2…bnb21b22…2bn┇┇┇┇b1n-1b2n-1…bnn-1=∏1≤j相似文献   

关于Fibonacci数的一类行列式的计算

研究了一类由Fibonacci数组成的行列式Dn(m，k，l)的计算问题，证明了当m≤n-2时有恒等式Dn(m，k，l)=0，当m=n-1时给出了一个计算其值的公式。     

可重构制造系统的车间作业调度策略

提出了一种实用的分层调度策略 ,通过对制造系统组织的重构 ,以最小作业生产延迟和最大系统设备利用率为目标产生可行的次优调度方案 .该策略分 3个阶段 :首先 ,采用增广拉格朗日松弛法获得复杂可重构制造系统的车间作业预调度方案 ,该方法能将复杂作业调度问题分解成多个任务层的子问题 ,通过求解子问题获得任务的作业时间和对应工序加工的生产设备类型 ;然后 ,对制造系统进行组织重构以形成多个虚拟制造单元 ,旨在使制造单元内的生产设备间物流传送 (由自动导航小车承担 )费用最小 ;最后 ,通过离散动态规划形成虚拟制造单元的生产作业调度次优可行方案 .通过数值仿真分析 ,该策略能针对快速变化的产品需求 ,有效地重构生产制造系统 ,产生次优的调度方案 .     

利用矩阵和分块矩阵的乘法计算行列式的值

利用矩阵乘积的行列式公武计算行列式的值;将矩阵巧妙合理地分块后,利用分块矩阵的乘法计算行列式的值.     

Concurrent combined verification: reducing false positives in automated NMR structure verification through the evaluation of multiple challenge control structures

Automated structure verification using ¹H NMR data or a combination of ¹H and heteronuclear single‐quantum correlation (HSQC) data is gaining more interest as a routine application for qualitative evaluation of large compound libraries produced by synthetic chemistry. The goal of this automated software method is to identify a manageable subset of compounds and data that require human review. In practice, the automated method will flag structure and data combinations that exhibit some inconsistency (i.e. strange chemical shifts, conflicts in multiplicity, or overestimated and underestimated integration values) and validate those that appear consistent. One drawback of this approach is that no automated system can guarantee that all passing structures are indeed correct structures. The major reason for this is that approaches using only ¹H or even ¹H and HSQC spectra often do not provide sufficient information to properly distinguish between similar structures. Therefore, current implementations of automated structure verification systems allow, in principle, false positive results. Presented in this work is a method that greatly reduces the probability of an automated validation system passing incorrect structures (i.e. false positives). This novel method was applied to automatically validate 127 non‐proprietary compounds from several commercial sources. Presented also is the impact of this approach on false positive and false negative results. Copyright © 2012 John Wiley & Sons, Ltd.     

Automated chemical resonance generation and structure filtration for kinetic modeling

This work discusses efficient and automated methods for constructing a set of representative resonance structures for arbitrary chemical species, including radicals and biradicals, consisting of the elements H, C, O, N, and S. Determining the representative reactive structures of chemical species is crucial for identification of reactive sites and consequently applying the correct reaction templates to generate the set of important reactions during automated chemical kinetic model generation. We describe a fundamental set of resonance pathway types, accounting for simple resonating structures, as well as global approaches for polycyclic aromatic species. Automatically discovering potential localized structures along with filtration to identify the representative structures was shown to be robust and relatively fast. The algorithms discussed here were recently implemented in the Reaction Mechanism Generator (RMG) software. The final structures proposed by this method were found to be in reasonable agreement with quantum chemical computation results of localized structure contributions to the resonance hybrid.     

vdW-TSSCDS—An automated and global procedure for the computation of stationary points on intermolecular potential energy surfaces

We present a generalization of the transition state search using chemical dynamics simulations (TSSCDS) methodology (discussed in a previous study) which allows the topographical characterization of intermolecular potential energy surfaces (IPES) for non-covalently bound complexes (vdW-TSSCDS). Starting from a single random input geometry, we show that vdW-TSSCDS is able to globally and automatically locate stationary points of an IPES, even in limiting cases such as extremely flat regions or nontrivial topologies (eg, bifurcation points). The basic idea is the expression of the connectivity matrix in block structure, where diagonal blocks correspond to the isolated fragments and off-diagonal blocks provide the intermolecular connectivity. To this end, we introduce a new definition of bound or not, in a non-covalent sense, utilizing an extra set of van der Waals distances, which encompasses all kinds of non-covalent distances. To discuss the use of the vdW-TSSCDS method, we present a series of 2-body van der Waals systems, namely, Ar-Benzene (3D), N₂-Benzene (6D) and H₂O-Benzene (9D). Finally, we further illustrate its capabilities by presenting some applications for n-body problems (n > 2), (H₂O)₂-Benzene (12D) and (H₂O)₃-Benzene (21D), as well as to a reactive, fully-flexible, system (Benzene-NO₂)⁺ (39D) in which the simultaneous breaking/formation of both covalent and non-covalent interactions takes place.