Study on the molecular orbital energies of ruby under pressure
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DOI: 10.1016/j.optmat.2020.110375
Abstract: Abstract We calculated the molecular orbital (MO) energies of α-Al2O3: Cr3+ (ruby) under pressure non-empirically based on one-electron calculations. The pressure was applied to the samples from ca. 0–110 GPa. Two different approaches to estimate the… read more here.
Keywords: molecular orbital; energies ruby; study molecular; ruby pressure ... See more keywords
Probing Frontier Orbital Energies of {Co9(P2W15)3} Polyoxometalate Clusters at Molecule–Metal and Molecule–Water Interfaces
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DOI: 10.1021/jacs.7b07034
Abstract: Functionalization of polyoxotungstates with organoarsonate coligands enabling surface decoration was explored for the triangular cluster architectures of the composition [CoII9(H2O)6(OH)3(p-RC6H4AsVO3)2(α-PV2WVI15O56)3]25– ({Co9(P2W15)3}, R = H or NH2), isolated as Na25[Co9(OH)3(H2O)6(C6H5AsO3)2(P2W15O56)3]·86H2O (Na-1; triclinic, P1̅, a = 25.8088(3)… read more here.
Keywords: co9 p2w15; energies co9; orbital energies; frontier orbital ... See more keywords