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...

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Egile nagusia:	Farnaz Heidar-Zadeh
Formatua:	Artigo
Hizkuntza:	Inglês
Argitaratua:	MDPI AG 2026-03-01
Saila:	Entropy
Gaiak:	atoms in molecules atomic charges Hirshfeld partitioning methods scaled Hirshfeld additive variational Hirshfeld information-theoretic atoms
Sarrera elektronikoa:	https://www.mdpi.com/1099-4300/28/3/362
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