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• W2169403274 abstract "We propose a new analysis technique for characterizing molecular interactions that combines an energy decomposition scheme, such as the Kitaura-Morokuma decomposition method, with energy density analysis, which partitions the total energy of the system into atomic contributions. The combined scheme, termed Interaction-EDA, enables us to estimate the local contribution of interaction energy components, such as electrostatic, exchange, polarization, and charge transfer. The evaluation of the local interaction energy is rather important in large systems. For a numerical assessment, the Interaction-EDA method is applied to the process of CO adsorption on Si(100) - (2 x 1) surface." @default.
• W2169403274 created "2016-06-24" @default.
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• W2169403274 date "2004-09-17" @default.
• W2169403274 modified "2023-10-08" @default.
• W2169403274 title "A hybrid approach combining energy density analysis with the interaction energy decomposition method" @default.
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• W2169403274 doi "https://doi.org/10.1002/jcc.20117" @default.
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