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Theoretical Evaluation of Radii of Atoms in Molecules and their Dependence on Atomic Partial Charge

By Amin Alibakhshi and Lars Schäfer at
LogoRuhr University Bochum
Quantification of radii of atoms in molecules is of fundamental importance in understanding a wide range of physical and chemical phenomena. In the present study, we develop methods for evaluation of radii of atoms in molecules and assess their robustness by studying the agreement of van der Waals and solvent... Show more
May 16, 2024
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Theoretical Evaluation of Radii of Atoms in Molecules and their Dependence on Atomic Partial Charge
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