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Showing 1 to 1 of 1 for “"moment transition nudged elastic band"”.
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Thermodynamics and kinetics of hydrogen storage in magnesium hydride: a theoretical study of catalyst-dopant, defect, and size effects
… semi-infinite stepped surfaces with and without transition-metal “catalyst” dopants (Ti or Fe). The large 450-atom supercell of the (110)x(1 ̅10) single stepped terrace permits the study of the effects of catalytic dopant with 10 unique dopant sites at step edges, kinks sites, and terrace sites. …