Search

Categories

Theoretical and Computational Chemistry

(2)

Content Types

Working Paper

(2)

Keywords

Charge equilibration

Authors

2 results in Keywords: Charge equilibration

Theoretical and Computational Chemistry

The Bond Capacity Electronegativity Equilibration Charge Model (EEQBC) for the Elements Z=1–103

Thomas Froitzheim, Marcel Müller, Andreas Hansen, Stefan Grimme

Version 1 posted 07 March 2025

114

Downloads

Theoretical and Computational Chemistry

Kernel Charge Equilibration: Efficient and Accurate Prediction of Molecular Dipole Moments with a Machine-Learning Enhanced Electron Density Model

Carsten Staacke, Simon Wengert, Christian Kunkel, Gábor Csányi, Karsten Reuter, Johannes T. Margraf

Version 1 posted 25 November 2021

659

Downloads