Chemical promenades: Exploring potential‐energy surfaces with immersive virtual reality
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Title
Chemical promenades: Exploring potential‐energy surfaces with immersive virtual reality
Authors
Keywords
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Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume -, Issue -, Pages -
Publisher
Wiley
Online
2020-02-14
DOI
10.1002/jcc.26172
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- (2016) Giovanni Bistoni et al. Chemical Science
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