856 citations · 1.8k across the 14 of their papers we have counts for
16 papers
Subnanometer thermodynamic overlayers on bimetallic nanoparticles
Caitlin A. McCandler, Xianzhuo Lao, Jie Liu +3
Nanoparticle properties are governed by their surfaces, yet their atomic-scale surface structures remain challenging to predict. Here, we report that bimetallic nanoparticles can f…
An equivariant graph neural network for the elasticity tensors of all seven crystal systems
Mingjian Wen, Matthew K. Horton, Jason M. Munro +2
The elasticity tensor that describes the elastic response of a material to external forces is among the most fundamental properties of materials. The availability of full elasticit…
Modernist Materials Synthesis: Finding Thermodynamic Shortcuts with Hyperdimensional Chemistry
James R Neilson, Matthew J McDermott, Kristin A Persson
Synthesis remains a challenge for advancing materials science. A key focus of this challenge is how to enable selective synthesis, particularly as it pertains to metastable materia…
High-throughput optical absorption spectra for inorganic semiconductors
Ruo Xi Yang, Matthew K. Horton, Jason Munro +1
An optical absorption spectrum constitutes one of the most fundamental material characteristics, with relevant applications ranging from material identification to energy harvestin…
A General Lattice and Basis Formalism Enabling Efficient and Discretized Exploration of Crystallographic Phase Space
David Mrdjenovich, Kristin Persson
Three-dimensional lattices are fundamental to solid-state physics. The description of a lattice with an atomic basis constitutes the necessary information to predict solid phase pr…
Inferring global dynamics from local structure in liquid electrolytes
Penelope K. Jones, Kara D. Fong, Kristin A. Persson +1
Ion transport in concentrated electrolytes plays a fundamental role in electrochemical systems such as lithium ion batteries. Nonetheless, the mechanism of transport amid strong io…