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ReaxFF: A Reactive Force Field for Hydrocarbons
Article
Article
ReaxFF: A Reactive Force Field for Hydrocarbons
Adri C. T. van Duin; Siddharth Dasgupta; François Lorant; William A. Goddard · The Journal of Physical Chemistry A · 2001
To make practical the molecular dynamics simulation of large scale reactive chemical systems (1000s of atoms), we developed ReaxFF, a force field for reactive systems. ReaxFF uses a general relationship between bond dist...
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Summarizing multiple aspects of model performance in a single diagram
Article
Article
Summarizing multiple aspects of model performance in a single diagram
Karl E. Taylor · Journal of Geophysical Research Atmospheres · 2001
A diagram has been devised that can provide a concise statistical summary of how well patterns match each other in terms of their correlation, their root‐mean‐square difference, and the ratio of their variances. Alth...
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