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Updated: Jul 24, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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如何计算DFT集群中的原子洞察力:REG-IQA方法

Fabio Falcioni1, Paul L A Popelier1

  • 1Department of Chemistry, University of Manchester, Oxford Road, Manchester M13 9PL, Great Britain.

Journal of chemical information and modeling
|July 10, 2023
PubMed
概括

分析酶反应的REG-IQA方法使用较小的网格,Ramer-Douglas-Peucker算法和优化的原子选择使得计算效率高. 这些改进使得详细的酶反应分析更加可行和准确.

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Hybridization of Atomic Orbitals I

The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
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