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.
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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.
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Carbó-Dorca, R., Van Damme, S. Solutions to the Quantum QSPR problem in molecular spaces. Theor Chem Account 118, 673–679 (2007). https://doi.org/10.1007/s00214-007-0352-0
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DOI: https://doi.org/10.1007/s00214-007-0352-0