538 citations · 921 across the 15 of their papers we have counts for
12 papers · 1 filter
Electrolyte Coatings for High Adhesion Interfaces in Solid-state Batteries from First Principles
Brandi Ransom, Akash Ramdas, Eder Lomeli +5
We introduce an adhesion parameter that enables rapid screening for materials interfaces with high adhesion. This parameter is obtained by density functional theory calculations of…
Emergence of Layer Stacking Disorder in c-axis Confined MoTe
James L Hart, Lopa Bhatt, Yanbing Zhu +13
The layer stacking order in 2D materials strongly affects functional properties and holds promise for next generation electronic devices. In bulk, octahedral MoTe possesses two…
Dataset of Random Relaxations for Crystal Structure Search of Li-Si System
Gowoon Cheon, Lusann Yang, Kevin McCloskey +2
Crystal structure search is a long-standing challenge in materials design. We present a dataset of more than 100,000 structural relaxations of potential battery anode materials fro…
Discovery of stable surfaces with extreme work functions by high-throughput density functional theory and machine learning
Peter Schindler, Evan R. Antoniuk, Gowoon Cheon +2
The work function is the key surface property that determines how much energy is required for an electron to escape the surface of a material. This property is crucial for thermion…
A data-centric framework for crystal structure identification in atomistic simulations using machine learning
Heejung Chung, Rodrigo Freitas, Gowoon Cheon +1
Atomic-level modeling performed at large scales enables the investigation of mesoscale materials properties with atom-by-atom resolution. The spatial complexity of such cross-scale…
The Joint Automated Repository for Various Integrated Simulations (JARVIS) for data-driven materials design
Kamal Choudhary, Kevin F. Garrity, Andrew C. E. Reid +25
The Joint Automated Repository for Various Integrated Simulations (JARVIS) is an integrated infrastructure to accelerate materials discovery and design using density functional the…