34 citations · 37 across the 3 of their papers we have counts for
10 papers · 1 filter
Embedding theory contributions to average atom models for warm dense matter
Sameen Yunus, David A. Strubbe
Accurate modeling in the warm dense matter regime is a persistent challenge with the most detailed models such as quantum molecular dynamics and path integral Monte Carlo being imm…
Atomistic Mechanisms of Sliding in Few-Layer and Bulk Doped MoS
Enrique Guerrero, David A. Strubbe
Sliding of two-dimensional materials is critical for their application as solid lubricants for space, and also relevant for strain engineering and device fabrication. Dopants such…
Phase Stability and Raman/IR Signatures of Ni-Doped MoS from Density-Functional Theory Studies
Enrique Guerrero, Rijan Karkee, David A. Strubbe
Ni-doped MoS is a layered material with useful tribological, optoelectronic, and catalytic properties. Experiment and theory on doped MoS has focused mostly on monolayers o…
The CECAM Electronic Structure Library and the modular software development paradigm
Micael J. T. Oliveira, Nick Papior, Yann Pouillon +34
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic,…
Stress effects on vibrational spectra of a cubic hybrid perovskite: A probe of local strain
Kuntal Talit, David A. Strubbe
Inhomogeneous strain may develop in hybrid organic metal-halide perovskite thin films due to thermal expansion mismatch with a fabrication substrate, polycrystallinity or even ligh…
Computational generation of voids in -Si and -Si:H by cavitation at low density
Enrique Guerrero, David A. Strubbe
Use of amorphous silicon (-Si) and hydrogenated amorphous silicon (-Si:H) in photovoltaics has been limited by light-induced degradation (the Staebler-Wronski effect) and low…