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ReaxFF atomic-level simulation of catalytic processes on platinum
Paolo Valentini
,
Thomas E. Schwartzentruber
, Ioana Cozmuta
Aerospace Engineering and Mechanics
Research output
:
Chapter in Book/Report/Conference proceeding
›
Conference contribution
2
Scopus citations
Overview
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Dive into the research topics of 'ReaxFF atomic-level simulation of catalytic processes on platinum'. Together they form a unique fingerprint.
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Keyphrases
Catalytic Processes
100%
Grand Canonical Monte Carlo
100%
ReaxFF
100%
Atomic Level Simulation
100%
Adsorbate
50%
Pt(111)
50%
Eley-Rideal
50%
Monte Carlo Method
25%
Molecular Dynamics
25%
Molecular Dynamics Simulation
25%
Adsorbent
25%
Recombination
25%
Interatomic Potential
25%
Pressure Condition
25%
Monte Carlo Dynamics
25%
Solid Surface
25%
Oxygen Adsorption
25%
Surface Defects
25%
Heterogeneous Catalysis
25%
Temperature Conditions
25%
Precomputation
25%
Covering Surface
25%
Dissociative Adsorption
25%
Reactive Force Field
25%
Pt(111) Surface
25%
Dynamical Simulation
25%
Atomic Oxygen
25%
Recombination Reactions
25%
Reactive Potential
25%
Off-lattice
25%
Force Field Parametrization
25%
Adlayer Structure
25%
ReaxFF Force Field
25%
Langmuir-Hinshelwood Mechanism
25%
Proposed Methodology
25%
Monte Carlo Computation
25%
DFT Results
25%
Engineering
Adsorbate
100%
Temperature Condition
50%
Covered Surface
50%
Interatomic Potential
50%
Recombination Reaction
50%
Langmuir-Hinshelwood Mechanism
50%
Parametrization
50%
Flat Surface
50%
Crystal Structure
50%
Discrete Fourier Transform
50%
Surface Defect
50%
Material Science
Catalysis
100%
Platinum
100%
Surface (Surface Science)
100%
Adsorbate
50%
Molecular Simulation
25%
Heterogeneous Catalysis
25%
Surface Defect
25%
Crystal Structure
25%
Adsorbent
25%
Chemical Engineering
Discrete Fourier Transform
100%