Accurate prediction of hydrogen storage capacity of small boron nitride nanocages by dispersion corrected semi-empirical PM6-DH2 method

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Title
Accurate prediction of hydrogen storage capacity of small boron nitride nanocages by dispersion corrected semi-empirical PM6-DH2 method
Authors
Keywords
Boron nitride nanocages, Hydrogen storage, Endohedral doping, Semi-empirical methods, PM7 and PM6-DH2, Density functional theory
Journal
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Volume 41, Issue 1, Pages 392-400
Publisher
Elsevier BV
Online
2015-11-12
DOI
10.1016/j.ijhydene.2015.10.076

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