Electronic factors determining the methane bond breaking process on small aluminum clusters

Erstveröffentlichung
2019Authors
Alexandrou, I, Eleni
Gross, Axel
Bacalis, Naoum C.
Wissenschaftlicher Artikel
Published in
International Journal of Quantum Chemistry ; 119 (2019), 21. - Art.-Nr. e26003. - ISSN 0020-7608. - eISSN 1097-461X
Link to publication
https://dx.doi.org/10.1002/qua.26003Faculties
Fakultät für NaturwissenschaftenInstitutions
Institut für Theoretische ChemieSubject headings
[Free subject headings]: aluminum clusters | catalysis | computer simulations | density functional calculations | methane | MOLECULAR-ORBITAL METHODS | COLLISION-INDUCED DISSOCIATION | SET MODEL CHEMISTRY | GAUSSIAN-TYPE BASIS | DIMETHYLALUMINUM HYDRIDE | EQUILIBRIUM GEOMETRIES | BUILDING-BLOCKS | TOTAL ENERGIES | 3RD-ROW ATOMS | C-H[DDC subject group]: DDC 540 / Chemistry & allied sciences