Author： Carbó-Dorca Ramon Damme Sofie
Publisher： Springer Publishing Company
ISSN： 1432-881X
Source： Theoretical Chemistry Accounts, Vol.118, Iss.3, 2007-09, pp. : 673-679
Disclaimer: Any content in publications that violate the sovereignty, the constitution or regulations of the PRC is not accepted or approved by CNPIEC.
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.
Related content
Access to resources
Recommend
A QSPR study of infinite dilution activity coefficients of organic compounds in aqueous solutions
Fluid Phase Equilibria, Vol. 205, Iss. 2, 2003-04 ,pp. :
By Mercader Andrés Castro Eduardo A. Toropov Andrey A.
International Journal of Molecular Sciences, Vol. 2, Iss. 2, 2001-06 ,pp. :
Access to resources
By Liu Fengping Cao Chenzhong Cheng Bin
International Journal of Molecular Sciences, Vol. 12, Iss. 4, 2011-04 ,pp. :