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- W2018729432 endingPage "5041" @default.
- W2018729432 startingPage "5041" @default.
- W2018729432 abstract "In this Perspective, several developments in the field of quantum mechanics/molecular mechanics (QM/MM) approaches are reviewed. Emphasis is placed on the use of correlated wavefunction theory and new state of the art methods for the treatment of large quantum systems. Until recently, computational chemistry approaches to large/complex chemical problems have seldom been considered as tools for quantitative predictions. However, due to the tremendous development of computational resources and new quantum chemical methods, it is nowadays possible to describe the electronic structure of biomolecules at levels of theory which a decade ago were only possible for system sizes of up to 20 atoms. These advances are here outlined in the context of QM/MM. The article concludes with a short outlook on upcoming developments and possible bottlenecks for future applications." @default.
- W2018729432 created "2016-06-24" @default.
- W2018729432 creator A5086870920 @default.
- W2018729432 date "2010-01-01" @default.
- W2018729432 modified "2023-09-26" @default.
- W2018729432 title "Application of high level wavefunction methods in quantum mechanics/molecular mechanics hybrid schemes" @default.
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