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Updated: Jul 11, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

電子相関を含む潜在エネルギー表面 F + H2 rarr FH + H: 精製された線形表面

C F Bender, S V O'neil, P K Pearson

    Science (New York, N.Y.)
    |June 30, 1972
    PubMed
    まとめ

    量子力学の計算で,フッ素と水素の反応が探求されました. 結果は,この化学システムの現実的な理論的潜在的な表面を示しています.

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    Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics10:52

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