{"creator" "Ellad Tadmor"
 "content-origin" "LAMMPS package 29-Feb-2019"
 "contributor-id" "360c0aed-48ce-45f6-ba13-337f12a531e8"
 "description" "LAMMPS ReaxFF potential for hydrocarbon oxidation (C-H-O) ('pair_style reax/c' with potential file ffield.reax.cho).  To obtain the H/C/O compound data required to extend the hydrocarbon-training set, DFT calculations were performed on the dissociation energies for various bonds containing carbon, oxygen, and hydrogen.  The ground state structure was obtained through full geometry optimization.  Dissociation curves were calculated by constraining only the bond length of interest and re-optimization of the remaining internal coordinates. Optimization was also performed for the various angles and torsions associated with C/H/O interactions."
 "doi" "10.25950/c9a96783"
 "domain" "openkim.org"
 "extended-id" "Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_000"
 "kim-api-version" "2.1"
 "maintainer-id" "360c0aed-48ce-45f6-ba13-337f12a531e8"
 "publication-year" "2019"
 "simulator-name" "LAMMPS"
 "source-citations" [{"author" "Chenoweth, Kimberly and van Duin, Adri C. T. and Goddard, William A."
                      "doi" "10.1021/jp709896w"
                      "journal" "Journal of Physical Chemistry A"
                      "number" "5"
                      "pages" "1040--1053"
                      "recordkey" "SM_584143153761_000a"
                      "recordtype" "article"
                      "title" "Reax{FF} Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation"
                      "volume" "112"
                      "year" "2008"}]
 "species" ["C" "H" "O"]
 "simulator-potential" "reax/c"
 "potential-type" "reax"
 "title" "LAMMPS ReaxFF potential for hydrocarbon oxidation (C-H-O) developed by Chenoweth, van Duin, and Goddard (2008) v000"}