A new approach to the characterization of nanomaterials: Predicting Young's modulus by correlation weighting of nanomaterials codes

Andrey A. Toropov; Jerzy Leszczynski

doi:10.1016/j.cplett.2006.11.010

A new approach to the characterization of nanomaterials: Predicting Young's modulus by correlation weighting of nanomaterials codes

Andrey A. Toropov, Jerzy Leszczynski

Istituto di Ricerche Farmacologiche "Mario Negri"

Research output: Contribution to journal › Article › peer-review

Abstract

Twenty-nine nanomaterials (atom composition and conditions of syntheses) have been studied. Their characteristics were applied to predictions of Young's modulus values (in GPa). The obtained statistical characteristics of the models are reasonably good, n = 21, r² = 0.9757, s = 18.3 GPa, F = 761 (training set) and n = 8, r² = 0.8952, r_pred ² = 0.8880, s = 34.7 GPa, F = 51 (test set).

Original language	English
Pages (from-to)	125-129
Number of pages	5
Journal	Chemical Physics Letters
Volume	433
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2006.11.010
Publication status	Published - Dec 29 2006

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Spectroscopy
Atomic and Molecular Physics, and Optics
Surfaces and Interfaces
Condensed Matter Physics

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10.1016/j.cplett.2006.11.010

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abstract = "Twenty-nine nanomaterials (atom composition and conditions of syntheses) have been studied. Their characteristics were applied to predictions of Young's modulus values (in GPa). The obtained statistical characteristics of the models are reasonably good, n = 21, r2 = 0.9757, s = 18.3 GPa, F = 761 (training set) and n = 8, r2 = 0.8952, rpred 2 = 0.8880, s = 34.7 GPa, F = 51 (test set).",

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AB - Twenty-nine nanomaterials (atom composition and conditions of syntheses) have been studied. Their characteristics were applied to predictions of Young's modulus values (in GPa). The obtained statistical characteristics of the models are reasonably good, n = 21, r2 = 0.9757, s = 18.3 GPa, F = 761 (training set) and n = 8, r2 = 0.8952, rpred 2 = 0.8880, s = 34.7 GPa, F = 51 (test set).

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A new approach to the characterization of nanomaterials: Predicting Young's modulus by correlation weighting of nanomaterials codes

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