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Published in 2018 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-018-2203-6
Abstract: AbstractThe Constrained variation technique is used to obtain third-order energy response property in Fock space multi-reference coupled cluster singles and doubles (FSMRCCSD) formalism. Computational development is done to calculate first static hyperpolarizability of lithium aluminum…
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Keywords:
state;
mixed frequency;
excited state;
hyperpolarizability ... See more keywords
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Published in 2019 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2019.03.234
Abstract: Abstract LiAl(NH2)4 is a ternary amide that readily decomposes to release ammonia at temperatures as low as ∼ 90 °C. Owing to such instability as compared to binary amides, we hypothesize that the dehydrogenation mechanism involving ternary amide-hydride…
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Keywords:
amide hydride;
dehydrogenation;
lial nh2;
interaction ... See more keywords
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2
Published in 2023 at "Materials"
DOI: 10.3390/ma16062178
Abstract: Given its significant gravimetric hydrogen capacity advantage, lithium alanate (LiAlH4) is regarded as a suitable material for solid-state hydrogen storage. Nevertheless, its outrageous decomposition temperature and slow sorption kinetics hinder its application as a solid-state…
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Keywords:
addition tisio4;
lialh4;
hydrogen;
tisio4 ... See more keywords
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Published in 2022 at "Nanomaterials"
DOI: 10.3390/nano12213921
Abstract: Despite the application of lithium aluminium hydride (LiAlH4) being hindered by its sluggish desorption kinetics and unfavourable reversibility, LiAlH4 has received special attention as a promising solid-state hydrogen storage material due to its hydrogen storage…
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Keywords:
cotio3 sample;
undoped lialh4;
cotio3;
desorption ... See more keywords