Non-linear Terms & Variational Approach in Quantum QSPR

The theoretical results presented in this work point out that quantitative structure–properties relationslips (QSPR) can be appropriately founded within the theoretical background of quantum mechanics. In this way, the deducible quantum QSPR (QQSPR) framework and the associated fundamental equation, furnish with a causal backup the structure–properties relationships old problem. Moreover, they also provide algorithms to obtain in a general manner, up to any approximation level and even from a variational point of view, unbiased and universal causal QSPR models for any chosen quantum object set.     

Solutions to the Quantum QSPR problem in molecular spaces

The molecular quantum similarity framework is used to present a new set of Quantum Quantitative Structure– Properties Relationship (QQSPR) procedures. The theoretical basis consists of the so-called fundamental QQSPR equation, deducible from quantum mechanical first principles, associated with the quantum mechanical expectation values computation. Approximate solutions of the fundamental QQSPR equation within direct and reciprocal spaces, containing molecular density functions, are studied in a common framework. Contribution to the Serafín Fraga Memorial Issue. This paper is dedicated to Serafín Fraga and Xavier Gironès, in memoriam. They have formed part of my life as a scientist: I had been an apprentice with the first and I tried to be a teacher with the second. I learned from both, though. They will be like stars in my mind, until we can walk together the endless path of nothingness.     

定量结构-性质关系在分析化学中的应用研究进展

定量结构-性质关系研究应用理论计算方法和各种统计分析工具相结合,研究系列化合物的结构与其生物学性质和各种物理化学性质之间的定量函数关系．它不仅可以建立预测化合物的各种物理化学性质以及生物活性的理论,而且还可以发现和确定对化合物的各种性质起决定作用的结构因素,从而在分子水平上了解物质的微观结构对各种宏观性质的影响,在很多领域得到了广泛的应用．主要介绍定量结构—性质关系在分析化学中的应用研究,主要包括在色谱分析、毛细管电泳分析中的应用两大部分．     

Quantum molecular similarity measures (QMSM) as a natural way leading towards a theoretical foundation of quantitative structure-properties relationships (QSPR)

Quantum molecular similarity measures (QMSM) are succinctly described and justified as a tool to obtain ordered patterns within a given set of molecular electronic structures. The nature of QMSM appears also to establish the way leading towards a discrete representation of a given electronic structure, when using a quantum mechanical framework, in the form of somen-dimensional column vector. As a consequence, quantitative structure-properties relationships (QSPR) can be considered, in general, to be coincident with a procedure to obtain the discrete approximate representation vector elements of some unknown operator whose expectation values can be associated with a chosen observed experimental property value.A contribution of the Grup de Química Teorica de Catalunya.