161 citations · 354 across the 9 of their papers we have counts for
9 papers
More is not always better: Dissociative photoionization limits the EUV absorbing photoacid generator pentafluorophenyl triflate in photolithography
Fabian Holzmeier, Michiel J. van Setten, Ragnar Björnsson +3
Pentafluorophenyl triflate has been explored as a highly absorbing neutral photoacid generator (PAG) candidate for next generation chemically amplified resists used in extreme ultr…
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…
Photoemission Spectroscopy on photoresist materials: A protocol for analysis of radiation sensitive materials
Faegheh S. Sajjadian, Laura Galleni, Kevin M. Dorney +5
Device architectures and dimensions are now at an unimaginable level not thought possible even 10 years ago. The continued downscaling, following the so-called Moore's law, has mot…
Computing Elastic Tensors of Amorphous Materials from First-Principles
C. Pashartis, M. J. van Setten, M. Houssa +1
Advancements in modern semiconductor devices increasingly depend on the utilization of amorphous materials and the reduction of material thickness, pushing the boundaries of their…
Quasi-Particle Self-Consistent for Molecules
F. Kaplan, M. E. Harding, C. Seiler +3
We present the formalism and implementation of quasi-particle self-consistent GW (qsGW) and eigenvalue only quasi-particle self-consistent GW (evGW) adapted to standard quantum che…
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…
Benchmark of GW approaches for the GW100 testset
Fabio Caruso, Matthias Dauth, Michiel J. van Setten +1
For the recent GW100 test set of molecular ionization energies, we present a comprehensive assessment of different GW methodologies: fully self-consistent GW (scGW), quasiparticle…
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…