OpenKIM Username: acv13
OpenKIM User ID: 08ec60a6-d1cd-4152-951d-7c765020b2fa
Description of Work —
ReaxFF reactive force fields - bond order-based reactive force fields that include a polarizable charge calculation.
Materials
Almost the entire periodic table - see
Senftle, T., Hong, S., Islam, M., Kylasa, S. B., Zheng, Y., Shin, Y. K., Junkermeier, C., Engel-Herbert, R., Janik, M., Aktulga, H. M., Verstraelen, T., Grama, A. Y., and van Duin, A. C. T., 2016. The ReaxFF Reactive Force-field: Development, Applications, and Future Directions. Nature Computational Materials 2, 15011.
for a recent review.
Bibliography
Key references:
van Duin, A. C. T., Dasgupta, S., Lorant, F., and Goddard, W. A., 2001. ReaxFF: A reactive force field for hydrocarbons. Journal of Physical Chemistry A 105, 9396-9409.
Chenoweth, K., van Duin, A. C. T., and Goddard, W. A., 2008. ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation. Journal of Physical Chemistry A 112, 1040-1053.
https://scholar.google.com/citations?user=4yr5dRcAAAAJ&hl=en
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