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Published in 2019 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25755
Abstract: In this article, the Lewis acidic character within a series of Zn‐Sal(ph)en complexes is reviewed and revisited. Besides traditional analyses found in the literature, conceptual density functional theory descriptors are used to assess this acidic…
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Keywords:
dual descriptor;
coordination;
sal;
chemistry ... See more keywords
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Published in 2019 at "ACS Catalysis"
DOI: 10.1021/acscatal.9b01637
Abstract: The requirement of both water discharge and hydrogen adsorption free energy restricts the activity of most electrocatalysts for hydrogen evolution reaction (HER) in alkaline medium. Herein, the dua...
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Keywords:
adsorption;
dual descriptor;
energy;
hydrogen ... See more keywords
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Published in 2022 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2022.869110
Abstract: The Janus–faced ligand behavior of diiodine (I2) was evidenced after applying the dual descriptor (DD or second-order Fukui function), thus providing additional support to the work performed by Rogachev and Hoffmann in 2013. Along with…
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Keywords:
descriptor reveals;
dual descriptor;
janus faced;
diiodine ... See more keywords