【摘 要】
：
Molecular interaction is vital in various molecular properties and chemical/biochemical processes.As derived from quantum mechanics methods,energy decomposi
【机 构】
：
FujianProvincialKeyLaboratoryofTheoreticalandComputationalChemistry,andCollegeofChemistryandChemical
【出 处】
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2016年理论与高性能计算化学国际会议(International Conference on Theoretical
论文部分内容阅读
Molecular interaction is vital in various molecular properties and chemical/biochemical processes.As derived from quantum mechanics methods,energy decomposition analysis(EDA)scheme provides useful information and physical insight for molecular interactions.Recently,a new energy decomposition analysis scheme,called GKS-EDA,is implemented [1] based on the LMO-EDA/EDA-PCM schemes [2,3].
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