Perturbed reactivity descriptors: the chemical hardness
Sign Up to like & getrecommendations! Published in 2017 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-017-2109-8
Abstract: A simple framework to study the effects of (small) external perturbations on conceptual density functional theory descriptors is discussed. Based on this, the general expressions recently presented for the perturbed chemical potential are revisited. Additionally,… read more here.
Keywords: reactivity descriptors; chemistry; chemical hardness; hardness ... See more keywords
Tuning the Chemical Hardness of Boron Nitride Nanosheets by Doping Carbon for Enhanced Adsorption Capacity
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DOI: 10.1021/acsomega.7b00795
Abstract: The chemical hardness of adsorbents is an important physicochemical property in the process of adsorption based on the hard and soft acids and bases (HSAB) theory. Tuning chemical hardness of adsorbents modulated by their concomitants… read more here.
Keywords: hardness; chemical hardness; adsorption capacity; tuning chemical ... See more keywords
Atoms-In-Molecules’ Faces of Chemical Hardness by Conceptual Density Functional Theory
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DOI: 10.3390/molecules27248825
Abstract: The chemical hardness concept and its realization within the conceptual density functional theory is approached with innovative perspectives, such as the electronegativity and hardness equalization of atoms in molecules connected with the softness kernel, in… read more here.
Keywords: functional theory; chemical hardness; chemistry; hardness ... See more keywords