Generalized Method for Charge-Transfer Equilibration in Reactive Molecular Dynamics-Reference-Cited by-同舟云学术

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Generalized Method for Charge-Transfer Equilibration in Reactive Molecular Dynamics

Published:2021-10-21 Issue:11 Volume:17 Page:6691-6704
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Gergs Tobias¹²^ORCID,Schmidt Frederik¹,Mussenbrock Thomas¹,Trieschmann Jan²

Affiliation:

1. Chair of Applied Electrodynamics and Plasma Technology, Department of Electrical Engineering and Information Science, Ruhr University Bochum, 44801 Bochum, Germany

2. Electrodynamics and Physical Electronics Group, Brandenburg University of Technology Cottbus-Senftenberg, Siemens-Halske-Ring 14, 03046 Cottbus, Germany

Funder

Deutsche Forschungsgemeinschaft

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00382

Reference51 articles.

1. An Interpretation of Bond Lengths and a Classification of Bonds

2. Electronegativity: The density functional viewpoint

3. Electronegativity-equalization method for the calculation of atomic charges in molecules

4. Electronegativity equalization: application and parametrization

5. The Electronegativity Equalization Method I: Parametrization and Validation for Atomic Charge Calculations

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2. Investigation of Iron Nanoparticle Oxidation under External Electrostatic Fields Using Reactive Molecular Dynamics;The Journal of Physical Chemistry C;2024-07-23

3. Molecular dynamics simulation of bonding role of cyclic borate ester in improving mechanical properties of the HTPB propellant;Materials Today Communications;2024-06

4. Unifying Charge-Flow Polarization Models;Journal of Chemical Theory and Computation;2023-06-27

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