276 citations · 1.3k across the 29 of their papers we have counts for
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ReaxKit: A Modular Python Toolkit for Preparing, Parsing, and Analyzing ReaxFF Molecular Dynamics Simulations
Ali Mohammadi Dinani, Alireza Sepehrinezhad, Anirban Phukan +7
Empirical reactive force field (RFF) molecular dynamics enables atomistic simulation of bond breaking, bond formation, charge redistribution, and structural evolution in chemically…
Origin and Reduction of Coercive Fields in ZnO-based Wurtzite Ferroelectrics
Abhijeet Dhakane, Alireza Sepehrinezhad, William Prudnick +5
Wurtzite ferroelectrics offer a route to semiconductor-compatible non-volatile devices, but their large coercive fields (E) constrain the operating window between polarization…
Electric-field effects on defect migration energetics in GaN
Farshid Reza, Hamdy Arkoub, Alexander S. Hauck +2
A predictive understanding of defect transport in GaN under operating electric fields is critical for assessing device reliability in high-power and radiation environments. In this…
Lifetime Sample Tracking (LiST): A Data Platform for Materials Science
Anthony Richardella, Isaiah A Moses, Konrad Hilse +9
The 2D Crystal Consortium Materials Innovation Platform (2DCC-MIP) is an NSF supported national user facility focused on advancing the synthesis of 2D materials, monolayers, surfac…
A ReaxFF-based thermomechanical analysis of N-carbophenes: phase-change, thermal expansion, and high temperature synthesis pathway
Chad E. Junkermeier, Kat Lavarez, R. Martin Adra +6
N-carbophenes are a class of two-dimensional covalent organic frameworks with potential for solid-state gas storage and as 2D topological materials. Previous studies have demonstra…