On the Theoretical Quantification of Radii of Atoms in Molecules-Reference-Cited by-同舟云学术

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On the Theoretical Quantification of Radii of Atoms in Molecules

Published:2024-08-02 Issue:32 Volume:128 Page:6819-6823
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Alibakhshi Amin¹²³⁴^ORCID,Schäfer Lars V.¹^ORCID

Affiliation:

1. Center for Theoretical Chemistry, Ruhr University Bochum, Bochum 44780, Germany

2. Lehrstuhl für Theoretische Chemie II, Ruhr University Bochum, Bochum 44780, Germany

3. Research Center Chemical Sciences and Sustainability, Research Alliance Ruhr, Bochum 44780, Germany

4. Research Center Trustworthy Data Science and Security, Technical University Dortmund, Dortmund 44227, Germany

Funder

Deutsche Forschungsgemeinschaft

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.4c04529

Reference40 articles.

1. Quantum-Mechanical Relation between Atomic Dipole Polarizability and the van der Waals Radius

2. Implicitly perturbed Hamiltonian as a class of versatile and general-purpose molecular representations for machine learning

3. Dependence of Vaporization Enthalpy on Molecular Surfaces and Temperature: Thermodynamically Effective Molecular Surfaces

4. Improved prediction of solvation free energies by machine-learning polarizable continuum solvation model

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