Co3+ and Ir3+ in pure liquid ammonia: Structure and dynamics from ab initio quantum mechanical charge field molecular dynamics
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DOI: 10.1016/j.molliq.2019.112205
Abstract: Abstract The solvation properties of Co3+ and Ir3+ in pure liquid ammonia have been investigated via ab initio quantum mechanical charge field molecular dynamics (QMCF MD) simulations. During the simulation time of 20 ps, octahedral [Co(NH3)6]3+… read more here.
Keywords: co3 ir3; ir3 pure; pure liquid; quantum mechanical ... See more keywords