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From Density Functional Theory to Conceptual Density Functional Theory and Biosystems
The position of conceptual density functional theory (CDFT) in the history of density functional theory (DFT) is sketched followed by a chronological report on the introduction of the various DFT descriptors such as the electronegativity, hardness, softness, Fukui function, local version of softness...
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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MDPI
2022
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9505550/ https://www.ncbi.nlm.nih.gov/pubmed/36145333 http://dx.doi.org/10.3390/ph15091112 |
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author | Geerlings, Paul |
author_facet | Geerlings, Paul |
author_sort | Geerlings, Paul |
collection | PubMed |
description | The position of conceptual density functional theory (CDFT) in the history of density functional theory (DFT) is sketched followed by a chronological report on the introduction of the various DFT descriptors such as the electronegativity, hardness, softness, Fukui function, local version of softness and hardness, dual descriptor, linear response function, and softness kernel. Through a perturbational approach they can all be characterized as response functions, reflecting the intrinsic reactivity of an atom or molecule upon perturbation by a different system, including recent extensions by external fields. Derived descriptors such as the electrophilicity or generalized philicity, derived from the nature of the energy vs. N behavior, complete this picture. These descriptors can be used as such or in the context of principles such as Sanderson’s electronegativity equalization principle, Pearson’s hard and soft acids and bases principle, the maximum hardness, and more recently, the minimum electrophilicity principle. CDFT has known an ever-growing use in various subdisciplines of chemistry: from organic to inorganic chemistry, from polymer to materials chemistry, and from catalysis to nanotechnology. The increasing size of the systems under study has been coped with thanks to methodological evolutions but also through the impressive evolution in software and hardware. In this flow, biosystems entered the application portfolio in the past twenty years with studies varying (among others) from enzymatic catalysis to biological activity and/or the toxicity of organic molecules and to computational peptidology. On the basis of this evolution, one can expect that “the best is yet to come”. |
format | Online Article Text |
id | pubmed-9505550 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-95055502022-09-24 From Density Functional Theory to Conceptual Density Functional Theory and Biosystems Geerlings, Paul Pharmaceuticals (Basel) Article The position of conceptual density functional theory (CDFT) in the history of density functional theory (DFT) is sketched followed by a chronological report on the introduction of the various DFT descriptors such as the electronegativity, hardness, softness, Fukui function, local version of softness and hardness, dual descriptor, linear response function, and softness kernel. Through a perturbational approach they can all be characterized as response functions, reflecting the intrinsic reactivity of an atom or molecule upon perturbation by a different system, including recent extensions by external fields. Derived descriptors such as the electrophilicity or generalized philicity, derived from the nature of the energy vs. N behavior, complete this picture. These descriptors can be used as such or in the context of principles such as Sanderson’s electronegativity equalization principle, Pearson’s hard and soft acids and bases principle, the maximum hardness, and more recently, the minimum electrophilicity principle. CDFT has known an ever-growing use in various subdisciplines of chemistry: from organic to inorganic chemistry, from polymer to materials chemistry, and from catalysis to nanotechnology. The increasing size of the systems under study has been coped with thanks to methodological evolutions but also through the impressive evolution in software and hardware. In this flow, biosystems entered the application portfolio in the past twenty years with studies varying (among others) from enzymatic catalysis to biological activity and/or the toxicity of organic molecules and to computational peptidology. On the basis of this evolution, one can expect that “the best is yet to come”. MDPI 2022-09-06 /pmc/articles/PMC9505550/ /pubmed/36145333 http://dx.doi.org/10.3390/ph15091112 Text en © 2022 by the author. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Geerlings, Paul From Density Functional Theory to Conceptual Density Functional Theory and Biosystems |
title | From Density Functional Theory to Conceptual Density Functional Theory and Biosystems |
title_full | From Density Functional Theory to Conceptual Density Functional Theory and Biosystems |
title_fullStr | From Density Functional Theory to Conceptual Density Functional Theory and Biosystems |
title_full_unstemmed | From Density Functional Theory to Conceptual Density Functional Theory and Biosystems |
title_short | From Density Functional Theory to Conceptual Density Functional Theory and Biosystems |
title_sort | from density functional theory to conceptual density functional theory and biosystems |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9505550/ https://www.ncbi.nlm.nih.gov/pubmed/36145333 http://dx.doi.org/10.3390/ph15091112 |
work_keys_str_mv | AT geerlingspaul fromdensityfunctionaltheorytoconceptualdensityfunctionaltheoryandbiosystems |