QSPR modeling of the enthalpy of formation from elements by means of correlation weighting of local invariants of atomic orbital molecular graphs

Mercader A.; Toropov AA.; Castro EA.

首页> 外文期刊>Chemical Physics Letters >QSPR modeling of the enthalpy of formation from elements by means of correlation weighting of local invariants of atomic orbital molecular graphs

【24h】

QSPR modeling of the enthalpy of formation from elements by means of correlation weighting of local invariants of atomic orbital molecular graphs

机译：通过原子轨道分子图局部不变量的相关加权对元素形成焓进行QSPR建模

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

A quantitative structure-property modeling of the enthalpy of formation from elements by means of correlation weighting of local invariants of atomic orbital molecular graphs (AOMGs) is presented. The method is applied to a set comprising 51 hydrocarbon molecules and results are quite good, with lower average deviations than experimental uncertainties. Some possible applications and further extensions of the calculation procedure are pointed out. (C) 2000 Elsevier Science B.V. All rights reserved. [References: 35]

著录项

来源
《Chemical Physics Letters》 |2000年第6期|共12页
作者
Mercader A.; Toropov AA.; Castro EA.;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词
Topological indexes; Abinitio energies; Equivalents; Alkanes;

机译：拓扑指数;二元能量;当量;烷烃;

相似文献

外文文献
中文文献
专利

1. QSPR modeling of the enthalpy of formation from elements by means of correlation weighting of local invariants of atomic orbital molecular graphs [J] . Mercader A., Toropov AA., Castro EA. Chemical Physics Letters . 2000,第5a6期

机译：通过原子轨道分子图局部不变量的相关加权对元素形成焓进行QSPR建模
2. QSPR Calculation of Normal Boiling Points of Organic Molecules Based on the Use of Correlation Weighting of Atomic Orbitals with Extended Connectivity of Zero- and First-Order Graphs of Atomic Orbitals [J] . Molecules . 2004,第12期

机译：基于原子轨道的相关权重与原子轨道的零阶和一阶图的扩展连通性的有机分子正沸点的QSPR计算
3. QSPR-MODELING OF THE FLORY-HUGGINS PARAMETER BY QUADRATIC CORRELATION WEIGHTING OF LOCAL GRAPH INVARIANTS [J] . Andrey A. TOROPOV, Oleg I. BALAKHONENKO, Ilnar N. NURGALIEV, Revue roumaine de chimie . 2003,第10期

机译：基于局部图形不变性的二次相关加权的Flory-Huggins参数QSPR建模
4. FORMATION FLYING: RELATIVE ORBITS' MODELLING AND CONTROL THROUGH EULERIAN ORBITAL ELEMENTS [C] . Gabriella V. M. Gaias, Michele R. Lavagna, Alexei R. Golikov, AAS/AIAA space flight mechanics meeting . 2009

机译：编队飞行：相对轨道的建模和通过欧拉轨道元素的控制
5. AN OPTIMIZING CONTOURING ALGORITHM BY A LOCAL FIT METHOD USING A DIFFERENTIALLY INVARIANT WEIGHTING FUNCTION [D] . ROSS, SAMUEL GIFFORD. 1982

机译：利用局部不变加权函数的局部拟合方法优化轮廓算法
6. QSPR Calculation of Normal Boiling Points of Organic Molecules Based on the Use of Correlation Weighting of Atomic Orbitals with Extended Connectivity of Zero- and First-Order Graphs of Atomic Orbitals [O] . Maykel Pérez González, Andrey A. Toropov, Pablo R. Duchowicz, 2004

机译：基于原子轨道相关加权与扩展的原子轨道零阶和一阶图连通性的有机分子正沸点的QSPR计算
7. QSPR Calculation of Normal Boiling Points of Organic Molecules Based on the Use of Correlation Weighting of Atomic Orbitals with Extended Connectivity of Zero- and First-Order Graphs of Atomic Orbitals [O] . Maykel Pérez González, Andrey A. Toropov, Pablo R. Duchowicz, 2008

机译：基于原子轨道的相关权重与原子轨道的零阶和一阶图的扩展连通性的有机分子正沸点的QSPR计算
8. Methods for Estimating the Enthalpy of Formation of Inorganic Compounds; Thermochemical and Crystallographic Investigations of Uranyl Salts of Group VI Elements [R] . Brandenburg, N. P. 1978

机译：估算无机化合物生成焓的方法; VI族元素铀酰盐的热化学和晶体学研究

QSPR modeling of the enthalpy of formation from elements by means of correlation weighting of local invariants of atomic orbital molecular graphs

摘要

著录项

相似文献

相关主题

期刊订阅