Browsing by Subject "Reactivity descriptors"
Now showing items 1-2 of 2
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(2004)The effects of electric fields on hydrogen bonding in ammonia-formic acid system, are examined with STO-3G and 6-31 G(d) wavefunctions. This system was used in a previous work to model hydrogen bonding in crystalline amino ...
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(Pergamon-Elsevier Science, 2020)Following previous studies where the metal-centered redox potentials of MN4 complexes are proposed as a reactivity descriptor for different electrochemical reactions, in the present work we expand this idea to a series of ...