Author

M. Mirakhory

2 papers indexed here

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Preprint Sep 2026

ReaxKit: A Modular Python Toolkit for Preparing, Parsing, and Analyzing ReaxFF Molecular Dynamics Simulations

ReaxKit is presented, a modular Python toolkit for preparing, parsing, analyzing, and managing ReaxFF molecular dynamics simulations, using a separation-of-concerns architecture that distinguishes engine-specific input/output handling, canonical domain data models, scientific analysis, workflow orchestration, presentat...

Ali Mohammadi Dinani, Alireza Sepehrinezhad, Anirban Phukan et al. · 1 citation

Open access Aug 2026

Development of a ReaxFF Reactive Force Field for the Investigation of Thermochemical, Thermophysical and Oxidation Behavior of Titanium Diboride

To predict the thermochemistry and thermophysical properties and oxidation mechanisms of titanium diboride (TiB2), we have developed a ReaxFF reactive force field in which the parameters are trained against a set of quantum mechanics data, including the heats of formation and elastic properties for various titanium b...

M. Mirakhory, S. Ness, S. McCormack et al. · Journal of Physical Chemistr... · 0 citations