Author

S. Dwivedi

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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 Reactive Force Field for VS2-Based 2D Materials: Modeling Defects, Melting, and Structural Transformations

To extend the study of vanadium disulfide (VS2) nanostructures beyond the system size and simulation time limits of ab initio methods, we introduce a new ReaxFF parameter set: ReaxFF VS2-2025. The ReaxFF VS2-2025 potential was parametrized against extensive quantum mechanical and experimental data, and it can accurat...

Matin Salimi Irdmusa, S. Dwivedi, F. Gür et al. · Journal of Physical Chemistr... · 0 citations