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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

潜在能量表面包括电子相关性为F + H2rarr FH + H:精炼的线性表面

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

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

    量子力学计算探索了加反应. 结果表明,这个化学系统的理论潜能表面是现实的.

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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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