Atomistic-scale simulations of chemical reactions: Bridging from quantum chemistry to engineering
Author:
Publisher
Elsevier BV
Subject
Instrumentation,Nuclear and High Energy Physics
Reference23 articles.
1. ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
2. Initiation Mechanisms and Kinetics of Pyrolysis and Combustion of JP-10 Hydrocarbon Jet Fuel
3. Development of the ReaxFF reactive force field for mechanistic studies of catalytic selective oxidation processes on BiMoO x
4. Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes
5. Development of the ReaxFF Reactive Force Field for Describing Transition Metal Catalyzed Reactions, with Application to the Initial Stages of the Catalytic Formation of Carbon Nanotubes
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5. Impact of mixing low-reactivity gases on the mechanism of hydrogen spontaneous combustion: A ReaxFF MD study;International Journal of Hydrogen Energy;2024-09
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