Extending and simplifying the electronegativity equalization method1Dedicated to Professor Herman van Bekkum on the occasion of his 65th birthday.1
Author:
Publisher
Elsevier BV
Subject
Physical and Theoretical Chemistry,Process Chemistry and Technology,Catalysis
Reference24 articles.
1. Electronegativity-equalization method for the calculation of atomic charges in molecules
2. Comparison of Cluster and Infinite Crystal Calculations on Zeolites with the Electronegativity Equalization Method (EEM)
3. Probing the reactivity of different sites within a molecule or solid by direct computation of molecular sensitivities via an extension of the electronegativity equalization method
4. Charge distribution and effective electronegativity of aluminophosphate frameworks: Influence of the structure type
5. Charge equilibration for molecular dynamics simulations
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