V. Redox ranking of inducers of a cancer-protective enzyme via the energy of their highest occupied molecular orbital. Free Radic. Biol. Med. 36:1418-1423; 2004.Zoete V, Rougee M, Dinkova-Kostova AT, Talalay P,
The tendency to release electrons was determined by the energy of the highest occupied molecular orbital ( E HOMO), calculated by simple quantum-mechanical methods. The correlations observed establish a clear conclusion: the smaller the absolute E HOMO of an agent, A, i.e., the lower its ...
Besides orbital mixing and energy broadening, these results also indicate that the orbital energy of the highest occupied molecular orbital (HOMO) in small water clusters is red shifted relative to the HOMO of the water molecule. This is in trend with experimental data indicating a ∼1.4 eV ...
Although a very small energy-level offset increases the open-circuit voltage, it remains unclear how exactly charge generation is affected. Here we investigate organic solar cell blends with highest occupied molecular orbital energy-level offsets (EHOMO) between the donor and acceptor that range from...
there are only four crown ether derivatives that meet this prerequisite (Fig.4band Supplementary Fig.54), namely C18, C24, C30and C34. Considering that there are electron-rich aromatic rings in the screened molecular structures, we calculated their highest occupied molecular orbital/lowest unoccupied...
For every molecule, two of its molecular orbitals are of particular interest. One is the highest occupied molecular orbital (HOMO) which is the highest energy MO that has any electrons in it. And the second is the lowest unoccupied molecular orbital (LUMO) which is the lowest energy place ...
In this work three hole transport layers are studied with well‐defined highest occupied molecular orbital (HOMO) levels and interestingly the hysteretic behavior is markedly different. Here it is shown that an adequate energy level alignment between the HOMO level of the extraction layer and the ...
(typically <1 nm)36, in which the donor transfers an electron37to the lowest unoccupied molecular orbital (LUMO) of the acceptor while simultaneously receiving an electron from the highest occupied molecular orbital (HOMO) of the acceptor38,39,40. The basic requirements of the TTET process ...
of general semiconductors although there are some differences. The VB and CB are represented as the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) in MOFs, respectively [38,39]. In case of MOF study in general, the HOMO and LUMO energy levels are...
Electrons filled into the energy diagram of the free electron model. The dark area is the situation for T = 0 K. The energy of the highest occupied orbital is the Fermi energy EF. The hatched line is T > 0 K. Some electrons are excited into orbitals above EF, which creates ...