Statements (18)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
computational chemistry method
|
| gptkbp:allows |
different levels of theory for different regions
|
| gptkbp:category |
hybrid computational method
|
| gptkbp:citation |
Svensson, M.; Humbel, S.; Froese, R. D. J.; Matsubara, T.; Sieber, S.; Morokuma, K. J. Phys. Chem. 1996, 100, 19357-19363.
|
| gptkbp:combines |
quantum mechanics
molecular mechanics semi-empirical methods |
| gptkbp:developedBy |
Keiji Morokuma
|
| gptkbp:enables |
partitioning of systems into layers
|
| gptkbp:firstPublished |
1996
|
| https://www.w3.org/2000/01/rdf-schema#label |
ONIOM method
|
| gptkbp:implementedIn |
gptkb:Gaussian_software
|
| gptkbp:standsFor |
Our own N-layered Integrated molecular Orbital and molecular Mechanics
|
| gptkbp:usedFor |
large molecular systems
multi-layer calculations |
| gptkbp:usedIn |
quantum chemistry
|
| gptkbp:bfsParent |
gptkb:Gaussian_16
|
| gptkbp:bfsLayer |
7
|