A semiempirical QM/MM implementation and its application to the absorption of organic molecules in zeolites

Journal article


Publication Details

Author(s): Clark T, Alex A, Beck B, Gedeck P, Lanig H
Journal: Journal of Molecular Modeling
Publisher: Springer Verlag (Germany)
Publication year: 1999
Volume: 5
Journal issue: 1
Pages range: 1-7
ISSN: 0948-5023


Abstract


An intermolecular hybrid semiempirical MO/molecular mechanics technique is described. The model allows polarisation of the quantum mechanical molecule(s), but not of the molecular mechanics part and is shown to be relatively insensitive to the size of the molecular mechanics environment. It has been validated by comparison of calculated and experimental absorption energies of small organic molecules in various zeolites. This validation gives us confidence that the method is also appropriate for experimentally less well characterised problems, such as solvation or ligand/enzyme complexation.



FAU Authors / FAU Editors

Clark, Timothy apl. Prof. Dr.
Computer-Chemie-Centrum
Lanig, Harald PD Dr.
Computer-Chemie-Centrum


How to cite

APA:
Clark, T., Alex, A., Beck, B., Gedeck, P., & Lanig, H. (1999). A semiempirical QM/MM implementation and its application to the absorption of organic molecules in zeolites. Journal of Molecular Modeling, 5(1), 1-7. https://dx.doi.org/10.1007/s008940050100

MLA:
Clark, Timothy, et al. "A semiempirical QM/MM implementation and its application to the absorption of organic molecules in zeolites." Journal of Molecular Modeling 5.1 (1999): 1-7.

BibTeX: 

Last updated on 2018-19-04 at 03:24