QMX: A versatile environment for hybrid calculations applied to the grafting of Al 2 Cl 3 Me 3 on a silica surface

Handle URI:
http://hdl.handle.net/10754/599418
Title:
QMX: A versatile environment for hybrid calculations applied to the grafting of Al 2 Cl 3 Me 3 on a silica surface
Authors:
Kerber, Torsten; Kerber, Rachel Nathaniel; Rozanska, Xavier; Sautet, Philippe; Fleurat-Lessard, Paul
Abstract:
We present a new software to easily perform QM:MM and QM:QM' calculations called QMX. It follows the subtraction scheme and it is implemented in the Atomic Simulation Environment (ASE). Special attention is paid to couple molecular calculations with periodic boundaries approaches. QMX inherits the flexibility and versatility of the ASE package: any combination of methods namely force field, semiempirical, first principle, and ab initio, can be used as hybrid potential energy surface (PES). Its ease of use is demonstrated by considering the adsorption of Al2Cl3Me3 on silica surface and by combining different levels of theory (from standard DFT to MP2 calculations) for the so-called High Level cluster with standard PW91 density functional theory calculations for the Low Level environment. It is shown that the High Level cluster must contain the silanol group close to the aluminum atoms. The bridging adsorption is favored by 58 kJ mol-1 at the MP2:PW91 level with respect to the terminal position. Using large clusters at the MP2:PW91 level, it is shown that PW91 calculations are sufficient for structure optimization but that embedded methods are required for accurate energy profiles. © 2013 Wiley Periodicals, Inc.
Citation:
Kerber T, Kerber RN, Rozanska X, Sautet P, Fleurat-Lessard P (2013) QMX: A versatile environment for hybrid calculations applied to the grafting of Al 2 Cl 3 Me 3 on a silica surface . Journal of Computational Chemistry 34: 1155–1163. Available: http://dx.doi.org/10.1002/jcc.23225.
Publisher:
Wiley-Blackwell
Journal:
Journal of Computational Chemistry
KAUST Grant Number:
UK-C0017
Issue Date:
23-Jan-2013
DOI:
10.1002/jcc.23225
PubMed ID:
23345191
Type:
Article
ISSN:
0192-8651
Sponsors:
This publication is based on work supported by Award No. UK-C0017, made by King Abdullah University of Science and Technology (KAUST).
Appears in Collections:
Publications Acknowledging KAUST Support

Full metadata record

DC FieldValue Language
dc.contributor.authorKerber, Torstenen
dc.contributor.authorKerber, Rachel Nathanielen
dc.contributor.authorRozanska, Xavieren
dc.contributor.authorSautet, Philippeen
dc.contributor.authorFleurat-Lessard, Paulen
dc.date.accessioned2016-02-28T05:50:45Zen
dc.date.available2016-02-28T05:50:45Zen
dc.date.issued2013-01-23en
dc.identifier.citationKerber T, Kerber RN, Rozanska X, Sautet P, Fleurat-Lessard P (2013) QMX: A versatile environment for hybrid calculations applied to the grafting of Al 2 Cl 3 Me 3 on a silica surface . Journal of Computational Chemistry 34: 1155–1163. Available: http://dx.doi.org/10.1002/jcc.23225.en
dc.identifier.issn0192-8651en
dc.identifier.pmid23345191en
dc.identifier.doi10.1002/jcc.23225en
dc.identifier.urihttp://hdl.handle.net/10754/599418en
dc.description.abstractWe present a new software to easily perform QM:MM and QM:QM' calculations called QMX. It follows the subtraction scheme and it is implemented in the Atomic Simulation Environment (ASE). Special attention is paid to couple molecular calculations with periodic boundaries approaches. QMX inherits the flexibility and versatility of the ASE package: any combination of methods namely force field, semiempirical, first principle, and ab initio, can be used as hybrid potential energy surface (PES). Its ease of use is demonstrated by considering the adsorption of Al2Cl3Me3 on silica surface and by combining different levels of theory (from standard DFT to MP2 calculations) for the so-called High Level cluster with standard PW91 density functional theory calculations for the Low Level environment. It is shown that the High Level cluster must contain the silanol group close to the aluminum atoms. The bridging adsorption is favored by 58 kJ mol-1 at the MP2:PW91 level with respect to the terminal position. Using large clusters at the MP2:PW91 level, it is shown that PW91 calculations are sufficient for structure optimization but that embedded methods are required for accurate energy profiles. © 2013 Wiley Periodicals, Inc.en
dc.description.sponsorshipThis publication is based on work supported by Award No. UK-C0017, made by King Abdullah University of Science and Technology (KAUST).en
dc.publisherWiley-Blackwellen
dc.subjectchloro-alkyl alumina dimersen
dc.subjectembedded clusteren
dc.subjectgrafted Lewis acidsen
dc.subjecthybrid QM:MM and QM:QM' methodsen
dc.subjectsilicaen
dc.titleQMX: A versatile environment for hybrid calculations applied to the grafting of Al 2 Cl 3 Me 3 on a silica surfaceen
dc.typeArticleen
dc.identifier.journalJournal of Computational Chemistryen
dc.contributor.institutionUniversite de Lyon, Lyon, Franceen
dc.contributor.institutionIFP Energies nouvelles, Rueil-Malmaison, Franceen
dc.contributor.institutionMaterials Design, Montrouge, Franceen
kaust.grant.numberUK-C0017en
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