Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach

[Image: see text] We report on the first formulation of a novel polarizable QM/MM approach, where the density functional tight binding (DFTB) is coupled to the fluctuating charge (FQ) force field. The resulting method (DFTB/FQ) is then extended to the linear response within the TD-DFTB framework and...

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Autores principales: Lafiosca, Piero, 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/PMC8908768/
https://www.ncbi.nlm.nih.gov/pubmed/35184553
http://dx.doi.org/10.1021/acs.jctc.1c01066
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author Lafiosca, Piero
Gómez, Sara
Giovannini, Tommaso
Cappelli, Chiara
author_facet Lafiosca, Piero
Gómez, Sara
Giovannini, Tommaso
Cappelli, Chiara
author_sort Lafiosca, Piero
collection PubMed
description [Image: see text] We report on the first formulation of a novel polarizable QM/MM approach, where the density functional tight binding (DFTB) is coupled to the fluctuating charge (FQ) force field. The resulting method (DFTB/FQ) is then extended to the linear response within the TD-DFTB framework and challenged to study absorption spectra of large condensed-phase systems.
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spelling pubmed-89087682022-03-11 Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach Lafiosca, Piero Gómez, Sara Giovannini, Tommaso Cappelli, Chiara J Chem Theory Comput [Image: see text] We report on the first formulation of a novel polarizable QM/MM approach, where the density functional tight binding (DFTB) is coupled to the fluctuating charge (FQ) force field. The resulting method (DFTB/FQ) is then extended to the linear response within the TD-DFTB framework and challenged to study absorption spectra of large condensed-phase systems. American Chemical Society 2022-02-20 2022-03-08 /pmc/articles/PMC8908768/ /pubmed/35184553 http://dx.doi.org/10.1021/acs.jctc.1c01066 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Lafiosca, Piero
Gómez, Sara
Giovannini, Tommaso
Cappelli, Chiara
Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach
title Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach
title_full Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach
title_fullStr Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach
title_full_unstemmed Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach
title_short Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach
title_sort absorption properties of large complex molecular systems: the dftb/fluctuating charge approach
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8908768/
https://www.ncbi.nlm.nih.gov/pubmed/35184553
http://dx.doi.org/10.1021/acs.jctc.1c01066
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AT giovanninitommaso absorptionpropertiesoflargecomplexmolecularsystemsthedftbfluctuatingchargeapproach
AT cappellichiara absorptionpropertiesoflargecomplexmolecularsystemsthedftbfluctuatingchargeapproach

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