Matches in SemOpenAlex for { <https://semopenalex.org/work/W2208133905> ?p ?o ?g. }
- W2208133905 abstract "The application of newly developed first-principle modeling techniques to liquid water deepens our understanding of the microscopic origins of its unusual macroscopic properties and behaviour. Here, we review two novel ab initio computational methods: second-generation Car-Parrinello molecular dynamics and decomposition analysis based on absolutely localized molecular orbitals. We show that these two methods in combination not only enable ab initio molecular dynamics simulations on previously inaccessible time and length scales, but also provide unprecedented insights into the nature of hydrogen bonding between water molecules. We discuss recent applications of these methods to water clusters and bulk water." @default.
- W2208133905 created "2016-06-24" @default.
- W2208133905 creator A5041593378 @default.
- W2208133905 creator A5079206771 @default.
- W2208133905 date "2013-03-08" @default.
- W2208133905 modified "2023-09-27" @default.
- W2208133905 title "Recent achievements in ab initio modelling of liquid water" @default.
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