The Scaled Hirshfeld Partitioning: Mathematical Development and Information-Theoretic Foundation
Atomic charges play a central role in the analysis of molecular electronic structure and are widely used in the development of computational models. We introduce a simple and computationally efficient extension of Hirshfeld’s 1977 stockholder partitioning method, called scaled Hirshfeld, in which ne...
में बचाया:
| मुख्य लेखक: | |
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| स्वरूप: | Artigo |
| भाषा: | Inglês |
| प्रकाशित: |
MDPI AG
2026-03-01
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| श्रृंखला: | Entropy |
| विषय: | |
| ऑनलाइन पहुंच: | https://www.mdpi.com/1099-4300/28/3/362 |
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