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- W2170637551 abstract "Abstract Density functional theory calculations have been carried out for monomers of polymers at the B3LYP/6‐31G(d) level. The quantum chemical descriptors of the calculated results, which are the molecular average polarizability, the most positive net atomic charge on hydrogen atoms in a molecule, the energy of the lowest unoccupied molecular orbital, and the molecular dipole moment, have been used to predict the cohesive energy of polymers with the structure (C 1 H 2 C 2 R 3 R 4 ). A general quantitative structure–property relationship model, with a correlation coefficient of R = 0.986 and a standard error of s = 2636 J/mol, has been built by multiple linear regression analysis. © 2005 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 44: 409–415, 2006" @default.
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- W2170637551 date "2005-12-05" @default.
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- W2170637551 title "Quantitative structure-property relationship studies of polymeric cohesive energy by density functional theory" @default.
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- W2170637551 doi "https://doi.org/10.1002/polb.20714" @default.
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