161 citations · 354 across the 9 of their papers we have counts for
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Best Practices for First-Principles Modeling of Amorphous Oxide Semiconductors: A Statistical Framework and Application to Zn-Sn-O
Michiel J. van Setten, Tonglin L. Newsom, Christopher Pashartis +3
Ternary and quaternary amorphous oxide semiconductors have many properties that make them promising candidates for use in electronic applications like display, memory, and back end…
A First-Principles Tool to Discover New Pyrometallurgical Refining Options
Michiel J. Van Setten, Annelies Malfliet, Geoffroy Hautier +1
We demonstrate the opportunities of first-principles density functional theory (DFT) calculations for the development of new metallurgical refining processes. As such, a methodolog…
100: a plane wave perspective for small molecules
Emanuele Maggio, Peitao Liu, Michiel J. van Setten +1
In a recent work, van Setten and coworkers have presented a carefully converged study of 100 closed shell molecules [J. Chem. Theory Comput. 11, 5665 (2015)]. For two diff…
First principles modelling of magnesium titanium hydrides
Süleyman Er, Michiel J. van Setten, Gilles A. de Wijs +1
Mixing Mg with Ti leads to a hydride Mg(x)Ti(1-x)H2 with markedly improved (de)hydrogenation properties for x < 0.8, as compared to MgH2. Optically, thin films of Mg(x)Ti(1-x)H2 ha…