Concepedia

Prediction of the thermal decomposition property of polymers using quantum chemical descriptors

Xinliang Yu, Zhimin Xie, Bing Yi, Xueye Wang, Fang Liu

European Polymer Journal · 2006 · 28 citations · 11 references

DOI

Concepts

References

11

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations

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Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements

Michelle Francl, William J. Pietro, Warren J. Hehre et al. · The Journal of Chemical Physics · 1982 · 8.2K citations · Full text

, , +16

Beware of q2!

Alexander Golbraikh, Alexander Tropsha · Journal of Molecular Graphics and Modelling · 2002 · 3.7K citations

The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models

Alexander Tropsha, Paola Gramatica, Vijay K. Gombar · QSAR & Combinatorial Science · 2003 · 2.2K citations

, , +16

Prediction of polymer properties

Choice Reviews Online · 1993 · 687 citations

, , +17