{"bio" ""
 "city" "University Park"
 "country" "US"
 "department" "Mechanical Engineering"
 "description-of-work" "ReaxFF reactive force fields - bond order-based reactive force fields that include a polarizable charge calculation.\r\n\r\nMaterials\r\nAlmost the entire periodic table - see\r\n\r\nSenftle, 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.\r\n\r\nfor a recent review.\r\n\r\nBibliography\r\nKey references:\r\n\r\nvan 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.\r\nChenoweth, 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.\r\n\r\nhttps://scholar.google.com/citations?user=4yr5dRcAAAAJ&hl=en\r\n"
 "email" "acv13@psu.edu"
 "first-name" "Adri"
 "institution" "Penn State, Material Computation Center"
 "kim-items-contributor" []
 "kim-items-developer" ["Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001"
                        "Sim_LAMMPS_ReaxFF_BroqvistKullgrenWolf_2015_CeO__SM_063950220736_000"
                        "Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001"
                        "Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001"
                        "Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000"
                        "Sim_LAMMPS_ReaxFF_KeithFantauzziJacob_2010_AuO__SM_974345878378_001"
                        "Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000"
                        "Sim_LAMMPS_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001"
                        "Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000"
                        "Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001"
                        "Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001"]
 "kim-items-implementer" []
 "last-name" "van Duin"
 "link-rel-canonical-url" "https://openkim.org/profile/acv13"
 "location-merged" "University Park, PA, USA"
 "openkim-user-id" #uuid "08ec60a6-d1cd-4152-951d-7c765020b2fa"
 "orcid" "0000-0002-3478-4945"
 "page-title" "Adri C. T. van Duin"
 "profile-picture" "acv13.jpg"
 "published-name" "Adri C. T. van Duin"
 "state" "PA"
 "title" "Prof."
 "username" "acv13"
 "website" "https://www.mri.psu.edu/materials-computation-center"}