A novel quantum topological index QTI is proposed based on adjacency matrix by introducing quantum numbers and topological chemical principle on the basis of valence shell electron structure character and interaction among electrons in this paper.
在基态原子价壳层电子隐核图的基础上,基于拓扑化学原理以及原子价壳层电子量子结构特征,构建了原子价壳层电子量子拓扑指数QTI,它对基态原子实现唯一性表征,具有优良的结构选择性。
A novel atom valence shell electron quantum topological index AEI based on topological chemical principle and atom valence shell electron structure character with the help of hidden core graph of ground state atom valence shell electron was proposed in this paper, which appears uniquely to the ground state atom and has excellent structural selectivity.
在基态原子价壳层电子隐核图的基础上,基于拓扑化学原理以及原子价壳层电子结构特征,构建了原子价壳层电子量子拓扑指数(AEI),它对基态原子实现唯一性表征,结合原子价壳层电子平均化能(∑niEi/∑ni)等参数,建立了一套新的元素电负性标度:XN=-0。
In order to depict the quantum topological change rules of mercaptans,a new molecular quantum topological index QT was constructed by the method which is to introduce some calculated results of quantum chemistry into the structure of molecules together with Gibbs free energy(G),Constant volume mole hot melting(CV) calculated by density functional theory(DFT).
将量子化学计算的部分结果引入分子的拓扑结构中,构建新型分子量子拓扑指数(QT),与计算所得的量化参数Gibbs自由能(G)、恒容摩尔热容(CV)一起描述硫醇的量子拓扑规律。
The correlationship between electronic structures of polyoxometalates based onDFT-DVM and antitumor activities of polyoxometalates could be expressedcorrectly by WQTI.
利用加权量子拓扑指数建立了抗肿瘤多酸的电子结构及其抗肿瘤活性之间的构效关系；
Research on Correlation between Topological Index ~mP and Valence Electron Orbit Energy;
拓扑指数~mP在价电子轨道能量中的相关性研究
A Topological Index of Extranuclear Electron of Lanthanide Atoms
镧系元素的核外电子拓扑指数及应用
Studies on the Relationship between Refractive indexes of Alkyl Naphthalenes and Their Molecular Structures by Using Molecular Topology;
烷基萘的折光指数与其分子结构之间定量关系的拓扑化学研究
Study on Structures and Properties of Fatty Alcohols with Quantum-chemical Descriptors and Topological Index
基于量化参数和拓扑指数的脂肪醇沸点QSPR研究
Research on the Quantitative Structure-Property Relationships (QSPR) to the Organic Chemicals Using Topological Index T;
用拓扑指数T研究有机化合物定量构性关系
A molecular topological research on thegas chromatographic retention index of alcohol isomer
醇类异构体气相色谱保留指数的分子拓扑研究
Topological Index of Alcoholic Structure and Prediction of Chromatography Retention Index
醇拓扑指数对其色谱保留指数的预测
CIS /TRANS ISOMERIC BONDING PARAMETER TOPOLOGICAL INDEX AND THEIR APPLICATION IN CORRELTION WITH THE PROPERTIES OF CIS /TRANS ISOMERS
顺反异构键参数拓扑指数及其在相关顺反异构分子性质中的应用
A novel topological index called Y-index was developed based simultaneously on the bond distance and bond adjacent matrices for a molecular.
基于分子的键距矩阵和键联矩阵提出一种新的分子拓扑指数Y.
Quantitive Relationship of a New Connectivity Topological Index and Toxicity for Halogenated Benzene;
一种新的连接性拓扑指数与卤代苯毒性的定量关系
Electrotopological State Indices for Atom Type and Its Application to QSAR Study
原子类型电拓扑状态指数及其在QSAR中的应用研究
The effect of electronegativity and valence electron orbit energy topological index on superconductive critical transition temperature of doping MgB_2 system
电负性/价电子轨道能拓扑指数与MgB_2体系转变温度的关系
Prediction of Antitumor Activities of Indolo[1,2-b]Quinazoline Derivatives Using Electrotopological State Indices for Atom Types
原子类型电拓扑状态指数预测吲哚喹唑啉衍生物的抗癌性
THE RELATIVITY BETWEEN TOPOLOGICAL INDEX mG AND PROPERTIES OF INORGANIC COMPOUNDS;
拓扑指数~mG与无机物性质的相关性
The topological index of orbit average energy ~mM and its application;
轨道平均能拓扑指数~mM及其应用
Topoloical index X for the QSPR study of alphatic alcohols
拓扑指数X用于脂肪醇的QSPR研究
A New Topological Index X for the QSAR Studies of Olefins
一种新拓扑指数X用于烯烃的QSAR研究