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QSPR MODELING OF METAL HALIDES LATTICE ENTHALPIES

Eduardo A. CastroLa Plata National University, La Plata, ArgentinaAlla P. ToropovaAcademy of Sciences Geology & Geophysics Institute, Tashkent, UzbekistanAndrey A. ToropovAcademy of Sciences Geology & Geophysics Institute, Tashkent, UzbekistanV. D. MukhamedjanovaAcademy of Sciences Geology & Geophysics Institute, Tashkent, Uzbekistan

Anales De La Asociacion Quimica Argentinajournal2006es

ABI

Аннотация

By means of optimisation correlation of local invariant weights in graph of atomic orbitals, one-variable quantitative structure-property relationships have been obtained. Statistical characteristics of the best of such a model are the following: n = 13, r = 0.9999, s = 1.21 kJ/mol, F = 55060 (training set); n = 7, r = 0.9990, s = 7.68 kJ/mol, F = 2485 (test set)

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Мавзулар

Computational Drug Discovery Methods Chemical Thermodynamics and Molecular Structure Machine Learning in Materials Science

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