QM/MM optimization with quantum coupling: Host–guest interactions in a pentacene-doped p-terphenyl crystal

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Title: QM/MM optimization with quantum coupling: Host–guest interactions in a pentacene-doped p-terphenyl crystal
Authors: Bertoni, A
Fogarty, R
Sanchez, C
Horsfield, A
Item Type: Journal Article
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 room-temperature 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.
Issue Date: 28-Jan-2022
Date of Acceptance: 31-Dec-2021
DOI: 10.1063/5.0079788
ISSN: 0021-9606
Publisher: American Institute of Physics
Journal / Book Title: The Journal of Chemical Physics
Volume: 156
Issue: 4
Copyright Statement: © 2022 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (
Sponsor/Funder: Commission of the European Communities
Funder's Grant Number: 823897
Keywords: Chemical Physics
02 Physical Sciences
03 Chemical Sciences
09 Engineering
Publication Status: Published
Article Number: ARTN 044110
Online Publication Date: 2022-01-24
Appears in Collections:Materials
Faculty of Natural Sciences

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