538 citations · 921 across the 15 of their papers we have counts for
16 papers
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…
Predicting Molecule Size Distribution in Hydrocarbon Pyrolysis using Random Graph Theory
Vincent Dufour-Décieux, Christopher Moakler, Maria Cameron +1
Hydrocarbon pyrolysis is a complex process involving large numbers of chemical species and types of chemical reactions. Its quantitative description is important for planetary scie…
Atomic-Level Features for Kinetic Monte Carlo Models of Complex Chemistry from Molecular Dynamics Simulations
Vincent Dufour-Décieux, Rodrigo Freitas, Evan J. Reed
The high computational cost of evaluating atomic interactions recently motivated the development of computationally inexpensive kinetic models, which can be parametrized from MD si…
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…