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   Articles with "dual descriptor" as a keyword



Coordination chemistry of Zn2+ with Sal(ph)en ligands: Tetrahedral coordination or penta‐coordination? a DFT analysis

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recommendations! 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… read more here.

Keywords: dual descriptor; coordination; sal; chemistry ... See more keywords

Evaluating the Chemical Reactivity of DFT-Simulated Liquid Water with Hydrated Electrons via the Dual Descriptor

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recommendations! Published in 2024 at "Journal of Chemical Theory and Computation"

DOI: 10.1021/acs.jctc.4c00580

Abstract: Modeling the various properties of liquid water, particularly its reactivity, has been a longstanding challenge for simulation methods. Recently, ab initio simulations based on density functional theory (DFT) have come to the fore as tenable… read more here.

Keywords: dual descriptor; water; simulated liquid; dft ... See more keywords

Dual-Descriptor Tailoring: The Hydroxyl Adsorption Energy-Dependent Hydrogen Evolution Kinetics of High-Valance State Doped Ni3N in Alkaline Media

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recommendations! 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... read more here.

Keywords: adsorption; dual descriptor; energy; hydrogen ... See more keywords

The Dual Descriptor Reveals the Janus–Faced Behaviour of Diiodine

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recommendations! 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… read more here.

Keywords: descriptor reveals; dual descriptor; janus faced; diiodine ... See more keywords