First principles static and dynamic calculations for the transition metal hydride series MH4L3 (M = Fe, Ru and Os; L = NH3, PH3 and PF3)

Nicolas Sieffert, Thomas Kendrick, Davide Tiana, Carole A. Morrison
2015 Dalton Transactions  
A DFT study to elucidate how the identity of the metal and auxiliary ligands influences H2 → 2H dynamics.
doi:10.1039/c4dt02475c pmid:25630667 fatcat:jzoun4fx7vho5mzgjdwhnukjwm