Accurate SCC-DFTB Parametrization of Liquid Water with Improved Atomic Charges and Iterative Boltzmann Inversion-Reference-Cited by-同舟云学术

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Accurate SCC-DFTB Parametrization of Liquid Water with Improved Atomic Charges and Iterative Boltzmann Inversion

Published:2023-08-21 Issue:35 Volume:127 Page:7590-7601
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Cinq Nicolas¹,Simon Aude¹^ORCID,Louisnard Fernand¹,Cuny Jérôme¹^ORCID

Affiliation:

1. Laboratoire de Chimie et Physique Quantiques (LCPQ), FeRMI Institute, Université de Toulouse [UT3] and CNRS, Toulouse F-31062, France

Funder

Agence Nationale de la Recherche

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.3c03479

Reference84 articles.

1. First-principles energetics of water clusters and ice: A many-body analysis

2. Water—The Most Anomalous Liquid

3. Water: A Tale of Two Liquids

4. Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions

5. X-ray and Electron Spectroscopy of Water

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