activity
20052024
most citedThe PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table

2.2k citations · 2.8k across the 16 of their papers we have counts for

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Showing 2006Show all

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cond-mat.mtrl-sci2006★ 10 cited

A model for the formation energies of alanates and boranates

M. J. van Setten, G. A. de Wijs, G. Brocks

We develop a simple model for the formation energies (FEs) of alkali and lkaline earth alanates and boranates, based upon ionic bonding between metal cations and (AlH4)- or (BH4)-…

cond-mat.mtrl-sci2006★ 147 cited

Electronic structure and optical properties of lightweight metal hydrides

M. J. van Setten, V. A. Popa, G. A. de Wijs +1

We study the electronic structures and dielectric functions of the simple hydrides LiH, NaH, MgH2 and AlH3, and the complex hydrides Li3AlH6, Na3AlH6, LiAlH4, NaAlH4 and Mg(AlH4)2,…