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Density functional theory

Density functional theory (DFT) finds increasing use in applications related to biological systems. Advancements in methodology and implementations have reached a point where predicted properties of reasonable to high quality can be obtained. Thus, DFT studies can complement experimental investigati...

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Detalles Bibliográficos
Autores principales: Orio, Maylis, Pantazis, Dimitrios A., Neese, Frank
Formato: Texto
Lenguaje:English
Publicado: Springer Netherlands 2009
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2777204/
https://www.ncbi.nlm.nih.gov/pubmed/19238578
http://dx.doi.org/10.1007/s11120-009-9404-8
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author Orio, Maylis
Pantazis, Dimitrios A.
Neese, Frank
author_facet Orio, Maylis
Pantazis, Dimitrios A.
Neese, Frank
author_sort Orio, Maylis
collection PubMed
description Density functional theory (DFT) finds increasing use in applications related to biological systems. Advancements in methodology and implementations have reached a point where predicted properties of reasonable to high quality can be obtained. Thus, DFT studies can complement experimental investigations, or even venture with some confidence into experimentally unexplored territory. In the present contribution, we provide an overview of the properties that can be calculated with DFT, such as geometries, energies, reaction mechanisms, and spectroscopic properties. A wide range of spectroscopic parameters is nowadays accessible with DFT, including quantities related to infrared and optical spectra, X-ray absorption and Mössbauer, as well as all of the magnetic properties connected with electron paramagnetic resonance spectroscopy except relaxation times. We highlight each of these fields of application with selected examples from the recent literature and comment on the capabilities and limitations of current methods.
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spelling pubmed-27772042009-11-17 Density functional theory Orio, Maylis Pantazis, Dimitrios A. Neese, Frank Photosynth Res Review Density functional theory (DFT) finds increasing use in applications related to biological systems. Advancements in methodology and implementations have reached a point where predicted properties of reasonable to high quality can be obtained. Thus, DFT studies can complement experimental investigations, or even venture with some confidence into experimentally unexplored territory. In the present contribution, we provide an overview of the properties that can be calculated with DFT, such as geometries, energies, reaction mechanisms, and spectroscopic properties. A wide range of spectroscopic parameters is nowadays accessible with DFT, including quantities related to infrared and optical spectra, X-ray absorption and Mössbauer, as well as all of the magnetic properties connected with electron paramagnetic resonance spectroscopy except relaxation times. We highlight each of these fields of application with selected examples from the recent literature and comment on the capabilities and limitations of current methods. Springer Netherlands 2009-02-24 2009 /pmc/articles/PMC2777204/ /pubmed/19238578 http://dx.doi.org/10.1007/s11120-009-9404-8 Text en © The Author(s) 2009 https://creativecommons.org/licenses/by-nc/4.0/ This article is distributed under the terms of the Creative Commons Attribution Noncommercial License which permits any noncommercial use, distribution, and reproduction in any medium, provided the original author(s) and source are credited.
spellingShingle Review
Orio, Maylis
Pantazis, Dimitrios A.
Neese, Frank
Density functional theory
title Density functional theory
title_full Density functional theory
title_fullStr Density functional theory
title_full_unstemmed Density functional theory
title_short Density functional theory
title_sort density functional theory
topic Review
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2777204/
https://www.ncbi.nlm.nih.gov/pubmed/19238578
http://dx.doi.org/10.1007/s11120-009-9404-8
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