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Multiple Facets of Modeling Electronic Absorption Spectra of Systems in Solution

[Image: see text] In this Perspective, we outline the essential physicochemical aspects that need to be considered when building a reliable approach to describe absorption properties of solvated systems. In particular, we focus on how to properly model the complexity of the solvation phenomenon, ari...

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Autores principales: Gómez, Sara, Giovannini, Tommaso, Cappelli, Chiara
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9881242/
https://www.ncbi.nlm.nih.gov/pubmed/36718266
http://dx.doi.org/10.1021/acsphyschemau.2c00050
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author Gómez, Sara
Giovannini, Tommaso
Cappelli, Chiara
author_facet Gómez, Sara
Giovannini, Tommaso
Cappelli, Chiara
author_sort Gómez, Sara
collection PubMed
description [Image: see text] In this Perspective, we outline the essential physicochemical aspects that need to be considered when building a reliable approach to describe absorption properties of solvated systems. In particular, we focus on how to properly model the complexity of the solvation phenomenon, arising from dynamical aspects and specific, strong solute–solvent interactions. To this end, conformational and configurational sampling techniques, such as Molecular Dynamics, have to be coupled to accurate fully atomistic Quantum Mechanical/Molecular Mechanics (QM/MM) methodologies. By exploiting different illustrative applications, we show that an effective reproduction of experimental spectral signals can be achieved by delicately balancing exhaustive sampling, hydrogen bonding, mutual polarization, and nonelectrostatic effects.
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spelling pubmed-98812422023-01-28 Multiple Facets of Modeling Electronic Absorption Spectra of Systems in Solution Gómez, Sara Giovannini, Tommaso Cappelli, Chiara ACS Phys Chem Au [Image: see text] In this Perspective, we outline the essential physicochemical aspects that need to be considered when building a reliable approach to describe absorption properties of solvated systems. In particular, we focus on how to properly model the complexity of the solvation phenomenon, arising from dynamical aspects and specific, strong solute–solvent interactions. To this end, conformational and configurational sampling techniques, such as Molecular Dynamics, have to be coupled to accurate fully atomistic Quantum Mechanical/Molecular Mechanics (QM/MM) methodologies. By exploiting different illustrative applications, we show that an effective reproduction of experimental spectral signals can be achieved by delicately balancing exhaustive sampling, hydrogen bonding, mutual polarization, and nonelectrostatic effects. American Chemical Society 2022-11-23 /pmc/articles/PMC9881242/ /pubmed/36718266 http://dx.doi.org/10.1021/acsphyschemau.2c00050 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Gómez, Sara
Giovannini, Tommaso
Cappelli, Chiara
Multiple Facets of Modeling Electronic Absorption Spectra of Systems in Solution
title Multiple Facets of Modeling Electronic Absorption Spectra of Systems in Solution
title_full Multiple Facets of Modeling Electronic Absorption Spectra of Systems in Solution
title_fullStr Multiple Facets of Modeling Electronic Absorption Spectra of Systems in Solution
title_full_unstemmed Multiple Facets of Modeling Electronic Absorption Spectra of Systems in Solution
title_short Multiple Facets of Modeling Electronic Absorption Spectra of Systems in Solution
title_sort multiple facets of modeling electronic absorption spectra of systems in solution
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9881242/
https://www.ncbi.nlm.nih.gov/pubmed/36718266
http://dx.doi.org/10.1021/acsphyschemau.2c00050
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