Results 231 to 240 of about 8,649 (251)
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Chemical Biology & Drug Design, 2007
Three‐way analyses of quantum topological molecular similarity descriptors were used for quantitative structure property relationship modeling of the acidity constant of some phenol derivatives. A three‐way data was built for different molecules by constructing a data matrix for each molecule.
Mahnaz, Esteki +3 more
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Three‐way analyses of quantum topological molecular similarity descriptors were used for quantitative structure property relationship modeling of the acidity constant of some phenol derivatives. A three‐way data was built for different molecules by constructing a data matrix for each molecule.
Mahnaz, Esteki +3 more
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Journal of Mathematical Chemistry, 2006
zbMATH Open Web Interface contents unavailable due to conflicting licenses.
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zbMATH Open Web Interface contents unavailable due to conflicting licenses.
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The Journal of Organic Chemistry, 2003
The current availability of cheap computer power enables the construction of QSARs from modern ab initio quantum chemical data. Multivariate models for three classes of compounds are developed by means of the quantum topological molecular similarity (QTMS) tool, which incorporates descriptors originating from the "Atoms in Molecules" (AIM) theory ...
Chaudry, U. A. +1 more
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The current availability of cheap computer power enables the construction of QSARs from modern ab initio quantum chemical data. Multivariate models for three classes of compounds are developed by means of the quantum topological molecular similarity (QTMS) tool, which incorporates descriptors originating from the "Atoms in Molecules" (AIM) theory ...
Chaudry, U. A. +1 more
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International Journal of Quantum Chemistry, 2009
AbstractIn this article, we assess the ability of common molecular descriptors issued from quantum chemistry calculations (geometrical parameters, atomic charges, isodesmic energies, polarizabilities, and descriptors from conceptual DFT) to predict the butene selectivity in the mixed (P,N)‐nickel(II) catalyzed ethylene dimerization process. To this aim,
Tognetti, Vincent +2 more
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AbstractIn this article, we assess the ability of common molecular descriptors issued from quantum chemistry calculations (geometrical parameters, atomic charges, isodesmic energies, polarizabilities, and descriptors from conceptual DFT) to predict the butene selectivity in the mixed (P,N)‐nickel(II) catalyzed ethylene dimerization process. To this aim,
Tognetti, Vincent +2 more
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Environmental Research
Pesticides are essential for crop protection, but their potential toxicity poses significant environmental and health risks. Although numerous toxicological studies have been conducted, accurately predicting pesticide phytotoxicity remains challenging due to the complex interactions between molecular properties and environmental factors.
GUANYI Chen
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Pesticides are essential for crop protection, but their potential toxicity poses significant environmental and health risks. Although numerous toxicological studies have been conducted, accurately predicting pesticide phytotoxicity remains challenging due to the complex interactions between molecular properties and environmental factors.
GUANYI Chen
exaly +3 more sources
Enhancing Molecular Machine Learning with Quantum-Chemical Descriptors and Hybrid Modeling
International Journal of Advanced Nano Computing and AnalyticsThe integration of quantum chemistry with Machine Learning (ML) offers transformative potential for molecular property prediction, critical for drug design and catalyst development. However, challenges like high computational costs and unreliable predictions in safety-critical applications necessitate robust frameworks.
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Fragments quantum descriptors in classification of bio-accumulative compounds
Journal of Molecular Graphics and Modelling, 2023Bartłomiej Fliszkiewicz +1 more
exaly
Acta Crystallographica Section A Foundations and Advances, 2023
Srijan Mondal +3 more
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Srijan Mondal +3 more
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