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dc.contributor.author
Bertoni, Andrés Ignacio
dc.contributor.author
Fogarty, Richard M.
dc.contributor.author
Sanchez, Cristian Gabriel
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Horsfield, Andrew P.
dc.date.available
2023-08-09T14:58:52Z
dc.date.issued
2022-01
dc.identifier.citation
Bertoni, Andrés Ignacio; Fogarty, Richard M.; Sanchez, Cristian Gabriel; Horsfield, Andrew P.; QM/MM optimisation with quantum coupling: host-guest interactions in a pentacene-doped p-terphenyl crystal; American Institute of Physics; Journal of Chemical Physics; 156; 4; 1-2022; 1-14
dc.identifier.issn
0021-9606
dc.identifier.uri
http://hdl.handle.net/11336/207625
dc.description.abstract
In this work, we present a novel force-based scheme to perform hybrid quantum mechanics/molecular mechanics (QM/MM) computations. The proposed scheme becomes especially relevant for the simulation of host-guest molecular systems, where the description of the explicit electronic interactions between a guest molecule and a classically described host is of key importance. To illustrate its advantages, we utilize the presented scheme in the geometry optimization of a technologically important host-guest molecular system: a pentacene-doped p-terphenyl crystal, a core component of a roomerature MASER device. We show that, as opposed to the simpler and widely used hybrid scheme ONIOM, our Quantum-Coupling QM/MM scheme was able to reproduce explicit interactions in the minimum energy configuration for the host-guest complex. We also show that, as a result of these explicit interactions, the host-guest complex exhibits an oriented net electric dipole moment that is responsible for red-shifting the energy of the first singlet-singlet electronic excitation of pentacene.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Institute of Physics
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
doped organic crystal
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embedded chromophore
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simulated photo-absorption spectroscopy
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Física Atómica, Molecular y Química
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
QM/MM optimisation with quantum coupling: host-guest interactions in a pentacene-doped p-terphenyl crystal
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-08-08T13:29:04Z
dc.journal.volume
156
dc.journal.number
4
dc.journal.pagination
1-14
dc.journal.pais
Estados Unidos
dc.journal.ciudad
New York
dc.description.fil
Fil: Bertoni, Andrés Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mendoza. Instituto Interdisciplinario de Ciencias Básicas. - Universidad Nacional de Cuyo. Instituto Interdisciplinario de Ciencias Básicas; Argentina
dc.description.fil
Fil: Fogarty, Richard M.. Imperial College London; Reino Unido
dc.description.fil
Fil: Sanchez, Cristian Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mendoza. Instituto Interdisciplinario de Ciencias Básicas. - Universidad Nacional de Cuyo. Instituto Interdisciplinario de Ciencias Básicas; Argentina
dc.description.fil
Fil: Horsfield, Andrew P.. Imperial College London; Reino Unido
dc.journal.title
Journal of Chemical Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/5.0079788
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1063/5.0079788
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