199 citations · 1k across the 35 of their papers we have counts for
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Spin-Dependent Nonorthogonal Generalized Wannier Functions and their Integration with PAW and Hubbard Corrections in Linear-Scaling DFT
Miguel Escobar Azor, David D. O'Regan, Ali Safavi +3
We present a spin-dependent extension of the non-orthogonal generalized Wannier function (NGWF) formalism within the framework of linear-scaling density functional theory (LS-DFT)…
Predicting Spectroscopic Properties of Solvated Nile Red with Automated Workflows for Machine Learned Interatomic Potentials
Jacob Eller, Nicholas D. M. Hine
Machine Learned Interatomic Potentials (MLIPs) offer a powerful combination of abilities for accelerating theoretical spectroscopy calculations utilising both ensemble sampling and…
Electronic structure of the interface between Au and WSe2
Laxman Nagireddy, Samuel J. Magorrian, Matthew D. Watson +5
Understanding the interface between metals and two-dimensional materials is critical for their application in electronics and for the development of metal-mediated exfoliation of l…