This is an interim version of our Electronic Legal Deposit Catalogue-eJournals and eBooks while we continue to recover from a cyber-attack.
Choosing a density functional for modeling adsorptive hydrogen storage: reference quantum mechanical calculations and a comparison of dispersion-corrected density functionals1. Issue 9 (7th March 2015)
Record Type:
Journal Article
Title:
Choosing a density functional for modeling adsorptive hydrogen storage: reference quantum mechanical calculations and a comparison of dispersion-corrected density functionals1. Issue 9 (7th March 2015)
Main Title:
Choosing a density functional for modeling adsorptive hydrogen storage: reference quantum mechanical calculations and a comparison of dispersion-corrected density functionals1
<abstract abstract-type="toc"> <title> <x xml:space="preserve">Abstract</x> </title> <p> <graphic position="anchor" id="ga" xlink:href="ark:/27927/pgj40wcb74" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" />Various dispersion-corrected density functionals are compared with high level QM data for several model complexes for adsorptive hydrogen storage.</p> </abstract>