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发表于 2025-3-28 16:37:04
An Outline of What Computational Chemistry is All About,ble novel molecules of theoretical interest to be studied, provided they are not too big. Semiempirical methods, which are much faster than . or even DFT, can be applied to fairly large molecules (e.g. cholesterol, C.H.O, while MM will calculate geometries and energies of very large molecules such a