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- W3048270360 abstract "The correct treatment of water and in particular liquid water is of central importance for the success of a quantum chemical method. The present study asks the question in how far the Car-Parrinello molecular dynamics method using the Becke-Lee-Yang-Parr functional is able to model liquid water. This question was asked before, but some recent publications contradict earlier work. The answer obtained in the present study supports a very conservative picture." @default.
- W3048270360 created "2020-08-13" @default.
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- W3048270360 date "2020-08-06" @default.
- W3048270360 modified "2023-10-14" @default.
- W3048270360 title "Some simple facts about water: CPMD simulation" @default.
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- W3048270360 doi "https://doi.org/10.1080/00268976.2020.1802074" @default.
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