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Updated: Jun 9, 2025

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry
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评估相互作用能量与电子密度关系,以估计分子间和分子内H键

Murillo H Queiroz1, Suelen A Santos1, Joel L Nascimento1

  • 1Departamento de Físico-Química, Instituto de Química, Universidade Federal da Bahia, Rua Barão de Jeremoabo, 147, 40170-115, Salvador, Bahia, Brazil.

Journal of molecular graphics & modelling
|October 25, 2024
PubMed
概括

本研究探讨了计算方法,以准确估计结系统中的相互作用能量. 它强调了基础集叠加错误和分散校正如何影响这些计算,这对于大型分子系统至关重要.

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