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Browsing by Subject "Basis-Sets"

Now showing items 1-2 of 2

A Comparative Analysis of the Electrophilicity of Organic Molecules between the Computed IPs and EAs and the HOMO and LUMO energies

Domingo, Luis R.; Sáez Cases, José Antonio; Perez, Patricia (Elsevier, 2007-04-20)

[EN] The electrophilicity index, omega, of a series of substituted ethylenes used in some relevant organic reactions has been evaluated from the ionization potential JP) and the electron affinity (EA) computed by vertical ...
Prospects of Heterogeneous Hydroformylation with Supported Single Atom Catalysts

Amsler, Jonas; Sarma, Bidyut B.; Agostini, G.; Prieto González, Gonzalo; Plessow, P.; Studt, F. (American Chemical Society, 2020-03-18)

[EN] The potential of oxide-supported rhodium single atom catalysts (SACs) for heterogeneous hydroformylation was investigated both theoretically and experimentally. Using high-level domain-based local-pair natural orbital ...

Now showing items 1-2 of 2