33 citations · 39 across the 5 of their papers we have counts for
3 papers · 1 filter
Efficient, Interpretable Graph Neural Network Representation for Angle-dependent Properties and its Application to Optical Spectroscopy
Tim Hsu, Tuan Anh Pham, Nathan Keilbart +6
Graph neural networks are attractive for learning properties of atomic structures thanks to their intuitive graph encoding of atoms and bonds. However, conventional encoding does n…
Using DFTB to Model Photocatalytic Anatase-Rutile TiO Nanocrystalline Interfaces and their Band Alignment
Verena Kristin Gupta, Bálint Aradi, Kyoung Kweon +4
Band alignment effects of anatase and rutile nanocrystals in TiO powders lead to an electron hole separation, increasing the photo catalytic efficiency of these powders. While…
Predicting the pseudocapacitive windows for MXene electrodes with voltage-dependent cluster expansion models
James M. Goff, Francisco Marques dos Santos Vieira, Nathan D. Keilbart +2
MXene transition-metal carbides and nitrides are of growing interest for energy storage applications. These compounds are especially promising for use as pseudocapacitive electrode…