Variation of the character of spin-orbit interaction by Pt intercalation underneath graphene on Ir(111)

The modification of the graphene spin structure is of interest for novel possibilities of application of graphene in spintronics. The most exciting of them demand not only high value of spin-orbit splitting of the graphene states, but non-Rashba behavior of the splitting and spatial modulation of the spin-orbit interaction. In this work we study the spin and electronic structure of graphene on Ir(111) with intercalated Pt monolayer. Pt interlayer does not change the 9.3×9.3 superlattice of graphene, while the spin structure of the Dirac cone becomes modified. It is shown that the Rashba splitting of the π state is reduced, while hybridization of the graphene and substrate states leads to a spin-dependent avoided-crossing effect near the Fermi level. Such a variation of spin-orbit interaction combined with the superlattice effects can induce a topological phase in graphene

Vibrational spectra and conformations of bis(N-ethyl)nitramine molecule

The Raman (50-3200 cm-1) and infrared (50-3200 cm-1) spectra of bis(N-ethyl)nitramine, (CH3CH2)2NNO2, in the liquid and crystal states have been recorded. Optimized geometries and conformational stabilities have been obtained from ab initio calculations utilizing the RHF/6-31G** level. This compound was shown to have two stable conformations with a planar nitramine fragment and the CH3 groups orthogonal to it and located either on the same or on the different sides of it. The computed energy difference between two conformers is 0.57 kcal/mol. (CH3CH2)2NNO2 exists as a mixture of the two conformations in the liquid state, while only the most stable one, with the CH3 groups located on the different sides of the nitramine fragment, remains in crystal state. The vibrational frequencies have been calculated using ab initio scaled force fields, and the vibrational spectra have been interpreted in detail

Non-standard errors

In statistics, samples are drawn from a population in a data-generating process (DGP). Standard errors measure the uncertainty in estimates of population parameters. In science, evidence is generated to test hypotheses in an evidence generating process (EGP). We claim that EGP variation across researchers adds uncertainty: Non-standard errors (NSEs). We study NSEs by letting 164 teams test the same hypotheses on the same data. NSEs turn out to be sizable, but smaller for better reproducible or higher rated research. Adding peer-review stages reduces NSEs. We further find that this type of uncertainty is underestimated by participants

Vibrational spectra and conformations of bis(N-ethyl)nitramine molecule

The Raman (50-3200 cm-1) and infrared (50-3200 cm-1) spectra of bis(N-ethyl)nitramine, (CH3CH2)2NNO2, in the liquid and crystal states have been recorded. Optimized geometries and conformational stabilities have been obtained from ab initio calculations utilizing the RHF/6-31G** level. This compound was shown to have two stable conformations with a planar nitramine fragment and the CH3 groups orthogonal to it and located either on the same or on the different sides of it. The computed energy difference between two conformers is 0.57 kcal/mol. (CH3CH2)2NNO2 exists as a mixture of the two conformations in the liquid state, while only the most stable one, with the CH3 groups located on the different sides of the nitramine fragment, remains in crystal state. The vibrational frequencies have been calculated using ab initio scaled force fields, and the vibrational spectra have been interpreted in detail

Vibrational spectra and conformations of bis(N-ethyl)nitramine molecule

The Raman (50-3200 cm-1) and infrared (50-3200 cm-1) spectra of bis(N-ethyl)nitramine, (CH3CH2)2NNO2, in the liquid and crystal states have been recorded. Optimized geometries and conformational stabilities have been obtained from ab initio calculations utilizing the RHF/6-31G** level. This compound was shown to have two stable conformations with a planar nitramine fragment and the CH3 groups orthogonal to it and located either on the same or on the different sides of it. The computed energy difference between two conformers is 0.57 kcal/mol. (CH3CH2)2NNO2 exists as a mixture of the two conformations in the liquid state, while only the most stable one, with the CH3 groups located on the different sides of the nitramine fragment, remains in crystal state. The vibrational frequencies have been calculated using ab initio scaled force fields, and the vibrational spectra have been interpreted in detail

Vibrational spectra and conformations of bis(N-ethyl)nitramine molecule

The Raman (50-3200 cm-1) and infrared (50-3200 cm-1) spectra of bis(N-ethyl)nitramine, (CH3CH2)2NNO2, in the liquid and crystal states have been recorded. Optimized geometries and conformational stabilities have been obtained from ab initio calculations utilizing the RHF/6-31G** level. This compound was shown to have two stable conformations with a planar nitramine fragment and the CH3 groups orthogonal to it and located either on the same or on the different sides of it. The computed energy difference between two conformers is 0.57 kcal/mol. (CH3CH2)2NNO2 exists as a mixture of the two conformations in the liquid state, while only the most stable one, with the CH3 groups located on the different sides of the nitramine fragment, remains in crystal state. The vibrational frequencies have been calculated using ab initio scaled force fields, and the vibrational spectra have been interpreted in detail