Banister
发表于 2025-3-23 13:19:38
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Latency
发表于 2025-3-23 15:50:13
Validation Studies,A primary method of interest within this dissertation is structural optimisation, comprising both energy minimisation and transition state searching.
Perennial长期的
发表于 2025-3-23 19:28:58
Explaining the Closure of Calculated HOMO-LUMO Gaps in Biomolecular Systems,It is quite alarming that several publications exist in the literature raising serious questions about the applicability of DFT techniques to large-scale systems such as water clusters and proteins [.–.].
glamor
发表于 2025-3-24 01:53:59
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小样他闲聊
发表于 2025-3-24 03:29:17
Concluding Remarks,The proof-of-principle investigations reported in this dissertation have demonstrated the ability of large-scale density-functional calculations, combined with molecular mechanics and hybrid quantum/classical approaches, to accurately predict the electronic structure of enzymes and the energetics of their associated catalysed reactions.
浮夸
发表于 2025-3-24 08:35:27
978-3-319-36947-1Springer International Publishing Switzerland 2015
矛盾心理
发表于 2025-3-24 14:31:37
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LAIR
发表于 2025-3-24 16:50:41
https://doi.org/10.1007/978-3-319-19351-9CHOMO-LUMO Gaps; Density Functional Calculations for Enzyme Analysis; Energetic structure of biomolecu
尊严
发表于 2025-3-24 23:05:30
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无政府主义者
发表于 2025-3-25 01:22:54
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