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1. Atomistic-Level Investigation for Selected Metal-based Catalytic Reactions Utilizing the REAXFF Reactive Force Field

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Open Access

2. Ultralow-Temperature Densification of Ceramic, Ionic, and Hybrid Materials via Cold Sintering and Cold Flow

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Open Access

3. Development and Applications of ReaxFF Methodologies for Electrolytes and Polymers

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Open Access

4. Using molecular simulations to understand polymer entanglements and coacervate phase behavior

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Open Access

5. STUDY OF REACTION DRIVEN PROCESSES USING MOLECULAR DYNAMICS: APPLICATIONS OF REAXFF FOR COMBUSTION CHEMISTRY AND MATERIAL SYNTHESIS

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Open Access

6. Chemical kinetic investigation of the thermal decomposition of energetic materials: ammonia borane, ammonium perchlorate & hmx-tagzt

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Open Access

7. Developing eReaxFF Force Fields for Peroxide and Radical Chemistry in the Contexts of Polymer Dielectric Breakdown and Oxidative Damage Induced by Reactive Oxygen Species

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Open Access

8. Multi-scale Modeling of High-temperature Chemistry and Soot Formation of Bio-fuels

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Open Access

9. Implications of the Interface Modelling approach on the Heat Transfer across Solid-Liquid Interfaces and Thin-Film Evaporation

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Open Access

10. Modeling and understanding surface/electrolyte interactions in MXene supercapacitors

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Open Access

11. Development and application of the ReaxFF reactive force field method to ferroelectrics and crosslinked polyethylene

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Open Access

12. Development and Application of the ReaxFF Reactive Force Field in Carbon Nanotube - Polymer Materials

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Open Access

13. Reaxff And eReaxff Reactive Force Field Development And Applications To Energy Storage Interfaces

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Open Access