Concepedia

The applicability of AM1 and PM3 semi-empirical methods for the study of N–H bond dissociation enthalpies and ionisation potentials of amine type antioxidants

Erik Klein, Martin Matis, Vladimı́r Lukeš, Zuzana Cibulková

Polymer Degradation and Stability · 2005 · 28 citations · 28 references

DOI

Concepts

References

28

Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

Michael J. S. Dewar, Eve G. Zoebisch, Eamonn F. Healy et al. · Journal of the American Chemical Society · 1985 · 13.1K citations

, , +10

Ground states of molecules. 38. The MNDO method. Approximations and parameters

Michael J. S. Dewar, Walter Thiel · Journal of the American Chemical Society · 1977 · 5.1K citations

, , +5

Optimization of parameters for semiempirical methods II. Applications

James J. P. Stewart · Journal of Computational Chemistry · 1989 · 3.7K citations

, , +9

Ullmann's encyclopedia of industrial chemistry

A.T. Peters · Dyes and Pigments · 1988 · 1.8K citations

, , +11

Predicting the Activity of Phenolic Antioxidants:  Theoretical Method, Analysis of Substituent Effects, and Application to Major Families of Antioxidants

James S. Wright, Erin R. Johnson, Gino A. DiLabio · Journal of the American Chemical Society · 2001 · 1.6K citations

, , +15