463 citations · 2.3k across the 58 of their papers we have counts for
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PECVD and PEALD on polymer substrates (part I): Fundamentals and analysis of plasma activation and thin film growth
Teresa de los Arcos, Peter Awakowicz, Jan Benedikt +17
This feature article considers the analysis of the initial states of film growth on polymer substrates. The assembled results are based on the cooperation between research groups i…
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx +42
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter phys…
Computing and Compressing Electron Repulsion Integrals on FPGAs
Xin Wu, Tobias Kenter, Robert Schade +2
The computation of electron repulsion integrals (ERIs) over Gaussian-type orbitals (GTOs) is a challenging problem in quantum-mechanics-based atomistic simulations. In practical si…
Simulations of Disordered Matter in 3D with the Morphological Autoregressive Protocol (MAP) and Convolutional Neural Networks
Ata Madanchi, Michael Kilgour, Frederik Zysk +2
Disordered molecular systems such as amorphous catalysts, organic thin films, electrolyte solutions, and water are at the cutting edge of computational exploration today. Tradition…