Noctambulant
发表于 2025-3-30 09:12:19
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平常
发表于 2025-3-30 16:24:26
Molecular Structureuilibrium geometry of molecules is a viable task, at least if we assume the validity of the Born—Oppenheimer theorem. Even then, however, we still have two options. The easier approach (and certainly the one that is followed in the majority of cases) is to ignore the vibrational energy contribution.
precede
发表于 2025-3-30 20:31:10
Thermodynamic Propertiestional frequencies are generally used for this purpose for computational ease. In many cases the original values are applied, but these are sometimes scaled to allow for the neglect of anharmonicity, the incomplete incorporation of electron correlation, and the use of finite basis sets.
Fracture
发表于 2025-3-30 23:00:57
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天文台
发表于 2025-3-31 03:32:51
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FACET
发表于 2025-3-31 05:57:39
Calculations on Liquids and Solids molecular behavior in a vacuum or in an ideal gas. Chemists, on the other hand, are more interested in characterizing molecules in their natural environment, solutions being perhaps the most important medium. Clearly, if ab initio methods are to make predictions for real chemical problems, they mus
出没
发表于 2025-3-31 12:12:40
Ions and Excited Electronic Statesen open-shell species and this is partly the reason for the difficulties in dealing with them. (In rare cases, such as the O. and NO molecules, even ground-state species may be open shell.) The consideration of excited states is of great importance in many areas, such as photochemistry, fluorescence
GRUEL
发表于 2025-3-31 15:51:51
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invade
发表于 2025-3-31 20:27:20
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谎言
发表于 2025-3-31 22:14:42
ers made from single monomer as desirable characteristics of the constituent polymers can be engineered into IPNs. In this study, an acrylic-based transparent graft Interpenetrating Polymer Networks or simply graft-IPNs were processed and their mechanical properties in general and fracture/failure b