Electrostatically Embedded Many-Body Expansion for Neutral and Charged Metalloenzyme Model Systems
about
Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method.Analysis of the Errors in the Electrostatically Embedded Many-Body Expansion of the Energy and the Correlation Energy for Zn and Cd Coordination Complexes with Five and Six Ligands and Use of the Analysis to Develop a Generally Successful FragmentatUnrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems.
P2860
Electrostatically Embedded Many-Body Expansion for Neutral and Charged Metalloenzyme Model Systems
description
2011 nî lūn-bûn
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2011年の論文
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2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
2011年论文
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2011年论文
@zh-cn
name
Electrostatically Embedded Man ...... ed Metalloenzyme Model Systems
@ast
Electrostatically Embedded Man ...... ed Metalloenzyme Model Systems
@en
type
label
Electrostatically Embedded Man ...... ed Metalloenzyme Model Systems
@ast
Electrostatically Embedded Man ...... ed Metalloenzyme Model Systems
@en
prefLabel
Electrostatically Embedded Man ...... ed Metalloenzyme Model Systems
@ast
Electrostatically Embedded Man ...... ed Metalloenzyme Model Systems
@en
P2093
P2860
P356
P1476
Electrostatically Embedded Man ...... ed Metalloenzyme Model Systems
@en
P2093
Elbek K Kurbanov
Elizabeth A Amin
Hannah R Leverentz
P2860
P356
10.1021/CT200637V
P577
2011-11-29T00:00:00Z