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- W47557024 endingPage "245" @default.
- W47557024 startingPage "207" @default.
- W47557024 abstract "Hybrid QM/MM methods are widely used for describing different aspects of the behavior of complex molecular systems. The key problem when applying QM/MM methodology is a substantiated construction/selection of the junction between those parts of the system described at the QM and MM levels, respectively. It is especially important in the case of covalently bound QM and MM subsystems. In this paper we pursue a general approach based on a sequential separation of electronic variables in order to develop a fundamental form of the intersubsystem junction. Special attention is given to the construction of frontier one-electron states and renormalization of QM Hamiltonian parameters and MM force fields. From this point of view we consider a series of junction forms present in the literature and in some cases suggest, on theoretical grounds, more reliable alternatives. General theoretical conclusions are supported by results of numerical experiments." @default.
- W47557024 created "2016-06-24" @default.
- W47557024 creator A5030076194 @default.
- W47557024 creator A5058566535 @default.
- W47557024 date "2003-01-01" @default.
- W47557024 modified "2023-10-03" @default.
- W47557024 title "Physical Principles of Constructing Hybrid QM/MM Procedures" @default.
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