2023
DOI: 10.1039/d3cp00648d
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Multiscale QM/MM modelling of catalytic systems with ChemShell

Abstract: Hybrid quantum mechanical/molecular mechanical (QM/MM) methods are a powerful computational tool for the investigation of all forms of catalysis, as they allow for an accurate description of reactions occuring at...

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Cited by 22 publications
(12 citation statements)
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“…The Py-ChemShell ,, software package is used to cut hemispherical clusters of radius 20.0 a 0 (and active radius 10.0 a 0 ) from the PBE +TS -optimized periodic models of the surface. Figure details the cutting and partitioning processes necessary to convert a periodic surface model into an embedded cluster with QM and MM regions.…”
Section: Methodsmentioning
confidence: 99%
See 1 more Smart Citation
“…The Py-ChemShell ,, software package is used to cut hemispherical clusters of radius 20.0 a 0 (and active radius 10.0 a 0 ) from the PBE +TS -optimized periodic models of the surface. Figure details the cutting and partitioning processes necessary to convert a periodic surface model into an embedded cluster with QM and MM regions.…”
Section: Methodsmentioning
confidence: 99%
“…The FHI-aims electronic structure package enables highly efficient computation of both periodic and aperiodic systems within the same numerical framework, allowing for direct comparisons to be made. QM/MM energies are calculated using an additive scheme and the hydrogen link-atom approach is used to treat cleaved covalent interactions across the QM–MM interface, both as implemented within the Py-ChemShell , software. The keyword, which is a rescaling coefficient for van der Waals (vdW) radii to determine bonding interactions, was set to a value of 1.3 for all QM/MM calculations to ensure the correct hydrogen saturation of the QM region for the FHI-aims calculation.…”
Section: Methodsmentioning
confidence: 99%
“…Hybrid methods will be detailed in Section 4.4. Many popular codes include QM/MM implementations including Gaussian, 69 CP2K, 68 ORCA, 51 FHI-aims, 59 DFTB+, 70 COBRAMM, 71 ChemShell, 72 and, most recently, xTB. 73…”
Section: Periodic and Molecular Perspectivesmentioning
confidence: 99%
“…These could create challenges for the aforementioned treatment methods. Instead, embedded cluster methods, also known as ionic embedded cluster methods for ionically bonded systems, can be combined with the QM/MM approach to provide a practical solution for simulating QM/MM systems of this nature; calculations carried out through this way are called QM/MM embedded cluster calculations. , (Note that the embedded cluster methods can also be used separately to perform embedded cluster calculations.) In (QM/MM) embedded cluster calculations, effective core potentials (ECPs) can be placed adjacent to the boundary of the cluster (i.e., QM region in QM/MM calculations), more specifically, at the positions of the cations surrounding the cluster, to better reproduce the electrostatic feature at the central region of the cluster and to prevent charge spreading .…”
Section: Introductionmentioning
confidence: 99%
“…In (QM/MM) embedded cluster calculations, effective core potentials (ECPs) can be placed adjacent to the boundary of the cluster (i.e., QM region in QM/MM calculations), more specifically, at the positions of the cations surrounding the cluster, to better reproduce the electrostatic feature at the central region of the cluster and to prevent charge spreading . In most cases, a large-core ECP of the corresponding metal in the metal oxide is employed for boundary ECPs. Alternatively, specially tailored ECPs can be used to improve the results. …”
Section: Introductionmentioning
confidence: 99%