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确定键价参数的最佳方法是什么?

What is the best way to determine bond-valence parameters?

作者信息

Brown I David

机构信息

Brockhouse Institute for Materials Research, McMaster University, Hamilton, ON, Canada L8S 4M1.

出版信息

IUCrJ. 2017 Sep 1;4(Pt 5):514-515. doi: 10.1107/S2052252517011782.

DOI:10.1107/S2052252517011782
PMID:28989707
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5619843/
Abstract

Two recent systematic determinations of bond-valence parameters addressed the problem of the correlation between and in different ways raising the question of which is to be preferred.

摘要

最近两项关于键价参数的系统测定以不同方式解决了[未明确的两个量]之间的相关性问题,从而引发了哪种方法更可取的问题。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c00/5619843/970c1b3f9a62/m-04-00514-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c00/5619843/970c1b3f9a62/m-04-00514-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c00/5619843/970c1b3f9a62/m-04-00514-fig1.jpg

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Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Aug 1;72(Pt 4):602-25. doi: 10.1107/S2052520616008507.
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Comprehensive derivation of bond-valence parameters for ion pairs involving oxygen.
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Materials (Basel). 2023 Mar 1;16(5):2043. doi: 10.3390/ma16052043.
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Adlayer formation on C-plane (0001) and R-plane AlO surfaces.在C面(0001)和R面AlO表面上的吸附层形成。
J Am Ceram Soc. 2023 Feb;106(2):1490-1499. doi: 10.1111/jace.18814. Epub 2022 Oct 5.
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Predicting the oxidation states of Mn ions in the oxygen-evolving complex of photosystem II using supervised and unsupervised machine learning.使用监督式和非监督式机器学习预测光合作用系统 II 放氧复合物中锰离子的氧化态。
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