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Published in 2019 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26008
Abstract: We investigate the energetics and magnetic signatures of the parent molecular magnet Mn12‐Acetate [Mn12O12(COOR)16(H2O)4] and a chemically decomposed version of this structure, in which the four water molecules are converted to hydroxyl groups and hydrogen…
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Keywords:
water;
tetra anionic;
mn12 acetate;
magnetic signatures ... See more keywords