Fundamental quantum QSAR (Q2SAR) equation: Extensions, nonlinear terms and generalizations within extended Hilbert-Sobolev spaces

Ramon Carbó-Dorca; Emili Besalú

doi:10.1002/qua.10081

Fundamental quantum QSAR (Q²SAR) equation: Extensions, nonlinear terms and generalizations within extended Hilbert-Sobolev spaces

Ramon Carbó-Dorca
, Emili Besalú

Institute of Computational Chemistry and Catalysis

Research output: Contribution to journal › Scientific article › peer-review

25 Citations (Scopus)

Abstract

The quantitative structure activity relationship (QSAR) equation was analyzed from the point of the expectation value structure in extended Sobolev and Hilbert spaces. A new quantum mechanical related formalism, where the typical scalar Schrödinger wave function was extended, was derived. The extended wave function formalism forwarded the idea that the wave function and its gradient could be collected together to form a new mathematical entity.

Original language	English
Pages (from-to)	167-182
Number of pages	16
Journal	International Journal of Quantum Chemistry
Volume	88
Issue number	1
DOIs	https://doi.org/10.1002/qua.10081
Publication status	Published - 12 Mar 2002

Keywords

Extended Hilbert spaces
Extended Sobolev spaces
Extended expectation values
Extended quantum similarity measures
Extended wave functions
Quantum QSAR

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10.1002/qua.10081

Cite this

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title = "Fundamental quantum QSAR (Q2SAR) equation: Extensions, nonlinear terms and generalizations within extended Hilbert-Sobolev spaces",

abstract = "The quantitative structure activity relationship (QSAR) equation was analyzed from the point of the expectation value structure in extended Sobolev and Hilbert spaces. A new quantum mechanical related formalism, where the typical scalar Schr{\"o}dinger wave function was extended, was derived. The extended wave function formalism forwarded the idea that the wave function and its gradient could be collected together to form a new mathematical entity.",

keywords = "Extended Hilbert spaces, Extended Sobolev spaces, Extended expectation values, Extended quantum similarity measures, Extended wave functions, Quantum QSAR",

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T2 - Extensions, nonlinear terms and generalizations within extended Hilbert-Sobolev spaces

AU - Carbó-Dorca, Ramon

AU - Besalú, Emili

PY - 2002/3/12

Y1 - 2002/3/12

N2 - The quantitative structure activity relationship (QSAR) equation was analyzed from the point of the expectation value structure in extended Sobolev and Hilbert spaces. A new quantum mechanical related formalism, where the typical scalar Schrödinger wave function was extended, was derived. The extended wave function formalism forwarded the idea that the wave function and its gradient could be collected together to form a new mathematical entity.

AB - The quantitative structure activity relationship (QSAR) equation was analyzed from the point of the expectation value structure in extended Sobolev and Hilbert spaces. A new quantum mechanical related formalism, where the typical scalar Schrödinger wave function was extended, was derived. The extended wave function formalism forwarded the idea that the wave function and its gradient could be collected together to form a new mathematical entity.

KW - Extended Hilbert spaces

KW - Extended Sobolev spaces

KW - Extended expectation values

KW - Extended quantum similarity measures

KW - Extended wave functions

KW - Quantum QSAR

UR - https://www.scopus.com/pages/publications/0037066185

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DO - 10.1002/qua.10081

M3 - Scientific article

AN - SCOPUS:0037066185

SN - 0020-7608

VL - 88

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JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 1

ER -

Fundamental quantum QSAR (Q²SAR) equation: Extensions, nonlinear terms and generalizations within extended Hilbert-Sobolev spaces

Abstract

Keywords

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