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Updated: Feb 17, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

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結合距離を超えて:共相性に関連する結合用語と相関する純粋に幾何学的な記述子

Jorge Pardos1, Jorge Gonzalo2, Pedro Merino1

  • 1Instituto de Biocomputación y Física de Sistemas Complejos (BIFI) and Departmento de Química Orgánica, Universidad de Zaragoza, Pedro Cerbuna 12, 50009 Zaragoza, Spain.

Dalton transactions (Cambridge, England : 2003)
|February 16, 2026
PubMed
まとめ

化学結合の共価性を定量化する単純な幾何学的な記述子である浸透指数 (penetration index) を導入します. この新しいメトリックは,確立された計算方法と強く相関しており,化学結合を分析するための低コストの代替案を提供します.

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