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@article{Bertoni:2022:10.1063/5.0079788,
author = {Bertoni, A and Fogarty, R and Sanchez, C and Horsfield, A},
doi = {10.1063/5.0079788},
journal = {The Journal of Chemical Physics},
title = {QM/MM optimization with quantum coupling: Host–guest interactions in a pentacene-doped p-terphenyl crystal},
url = {http://dx.doi.org/10.1063/5.0079788},
volume = {156},
year = {2022}
}

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TY  - JOUR
AB  - 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.
AU  - Bertoni,A
AU  - Fogarty,R
AU  - Sanchez,C
AU  - Horsfield,A
DO  - 10.1063/5.0079788
PY  - 2022///
SN  - 0021-9606
TI  - QM/MM optimization with quantum coupling: Host–guest interactions in a pentacene-doped p-terphenyl crystal
T2  - The Journal of Chemical Physics
UR  - http://dx.doi.org/10.1063/5.0079788
UR  - http://hdl.handle.net/10044/1/93902
VL  - 156
ER  -

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