Estimation of atomic charges by an electronegativity equalization procedure calibrated with core binding energies

On the Relationship between Molecular Core Binding Energies and Atomic Charges

On the Relationship between Molecular Core Binding Energies and Atomic Charges

On the Relationship between Molecular Core Binding Energies and Atomic Charges

On the Relationship between Molecular Core Binding Energies and Atomic Charges

A modified electronegativity equalization method for fast and accurate calculation of atomic charges in large biological molecules.

To further extend the EEM approach to improve its accuracy, a new approach, in which the different connectivities and hybridized states are introduced to represent the different chemical environments, has been developed. The C, O and N atoms are distinguished between different hybridized states. Different states of hydrogen atoms are defined according to their different connectivities. Furtherm...