19 research outputs found
Quantum-mechanical calculation of H on Ni(001) using a model potential based on first-principles calculations
Get PDFFirst-Principles Study on Segregation Energy and Embrittling Potency of Hydrogen in NiΣ5(012) Tilt Grain Boundary
No full textEffects of Hydrogen on the Three-Dimensional Epitaxial Growth of Ni(100), (110), and (111)
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Density Functional Theory Study of Methyl Iodide Adsorption and Dissociation on Clean and K-Promoted β-Mo 2
No full textDevelopment and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel
No full textNonadiabatic Dynamics of Hydrogen Diffusion on Cu(001): Classical Mapping Model with Multistate Projection Window in Real Space
No full textElementary Molecule–Surface Scattering Processes Relevant to Heterogeneous Catalysis: Insights from Quantum Dynamics Calculations
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