Solutions to the Quantum QSPR problem in molecular spaces

Abstract:

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. © 2007 Springer-Verlag.

Año de publicación:

2007

Keywords:

• Quantum mechanical expectation values
• quantum QSPR
• Molecular density functions
• Fundamental QQSPR equation
• Reciprocal density spaces
• Quantum similarity measures

Fuente:

scopus