Quantum chemistry beyond Born–Oppenheimer approximation on a quantum computer: A simulated phase estimation study

We present an efficient quantum algorithm for beyond‐Born–Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital method. We give the details of the algorithm and demonstrate its performance by classical simulations. Two isotopomers of the hydrogen molecule (H₂, HT) were chosen as representative examples and calculations of the lowest rotationless vibrational transition energies were simulated. © 2016 Wiley Periodicals, Inc.     

Electron and hole transport to trap groups at the ends of conjugated polyfluorenes

Polyfluorenes (pF) were synthesized having anthraquinone (AQ) or naphtylimide (NI) end caps that trap electrons or di- p-tolylaminophenyl (APT2) caps that trap holes. The average lengths of the pF chains in these molecules varied from 7 to 30 nm. End capping was found not to be complete in these molecules so that some were without caps. Electrons or holes were injected into these polymers in solution by pulse radiolysis. Following attachment, the charges migrated to the end cap traps in times near 2 ns in pF12AQ or 5 ns in pF35NI. From these observations, electron mobilities for transport along single chains to the end caps in THF solution were determined to be smaller by a factor of 100 than those observed by microwave conductivity. Despite this, the mobilities were sufficiently large to provide encouragement to the use of such single chains in solar photovoltaics. Most charges were observed to transport over substantial distances in these polymers, but 23, 18, and 37% of the charges attached to pFNI, pFAQ, and pFAPT2, respectively, were trapped in the pF chains and decayed by slower bimolecular reactions. For pFAQ and pFAPT2, all of the trapped charges were accounted for by estimates of the fraction of molecules having no end cap traps. For pF35NI, 23% of the attached electrons were found to be trapped in the chains, but only 4% of chains were expected to have no end caps. This could indicate some trapping by kinks or other defects but may just reflect uncertainties in the capping of this long polymer. When the charges reach the trap groups, their spectra have no features of pF(*-) or pF(*+), nor do the principal bands of the trapped ions resemble spectra of the radical ions of isolated trap molecules. The optical absorption spectra are rather dominated by new bands identified as charge-transfer transitions, which probably reinject electrons or holes into the pF chains. The energies of those bands correlate well with measured redox potentials.     

Hg(OTf)2-catalyzed arylene cyclization

Novel Hg(OTf) 2-catalyzed arylene cyclization was achieved with highly efficient catalytic turnover (up to 200 times). The reaction takes place via protonation of allylic hydroxyl group by in situ formed TfOH of an organomercuric intermediate to generate a cationic species. Subsequent smooth demercuration regenerates the catalyst.     

Change of zonal flow spectra in the JIPP T-IIU tokamak plasmas

When Ohmically heated low-density plasmas are additionally heated by higher-harmonics ion-cyclotron-range-of frequency heating, heated by neutral beam injection, or strongly gas puffed, the intensity of zonal flows in the geodesic acoustic mode frequency range in the tokamak core plasma decreases sharply and that of low-frequency zonal flow grows drastically. This is accompanied by a damping of the drift wave propagating in the electron diamagnetic drift direction, turbulence by trapped electron mode (TEM), and the increase of the mode propagating to ion diamagnetic drift direction (ITG). In the half-radius region, TEM and high-frequency zonal flows remain intense in both OH and heated phases. ITG and low-frequency zonal flows grow in heated plasmas, suggesting a strong coupling between ITG and low-frequency zonal flow.     

Lawvere theories enriched over a general base

We generalise the correspondence between Lawvere theories and finitary monads on in two ways. First, we allow our theories to be enriched in a category V that is locally finitely presentable as a symmetric monoidal closed category: symmetry is convenient but not necessary. And second, we allow the arities of our theories to be finitely presentable objects of a locally finitely presentable V-category A. We call the resulting notion that of a Lawvere A-theory. We extend the correspondence for ordinary Lawvere theories to one between Lawvere A-theories and finitary V-monads on A. We illustrate this with examples leading up to that of the Lawvere -theory for cartesian closed categories, i.e., the -enriched theory on the category for which the models are all small cartesian closed categories. We also briefly investigate change-of-base.     

pH and concentration dependence of luminescent characteristics in glass-encapsulated Eu-complex

In order to improve the stability of red phosphor with efficient and high color-purity characteristics under ultraviolet excitation, we encapsulated Eu(TTA)₃phen(tris(2-thenoyltrifluoroacetonato)(1,10-phenanthroline)europium(III)) by sol–gel derived silica glasses and studied their photoluminescence (PL) characteristics. The dependence of pH values in the starting solution revealed that the process condition should be within the modest region with the optimum pH value around 6–7. The PL intensity increased with increasing the concentration of Eu(TTA)₃phen initially, then it showed saturating tendency above 0.6 mol%. An improvement of reliability by the glass encapsulation was exemplified by monitoring the long-term PL intensity under constant UV irradiation. We consider that the glass network carefully prepared by sol–gel process is effective for preventing free oxygen and water from attacking Eu(TTA)₃phen molecule without loss of PL output.     

Effects of Holdfast of Laminaria japonica on Listeria Invasion on Enterocyte-Like Caco-2 Cells and NO Production of Macrophage RAW 264.7 Cells

Listeria monocytogenes (Lm) causes food poisoning in humans mainly through consumption of ready-to-eat foods. Immunocompromised persons are at the highest risk for infection. We investigated effects of crude soluble polysaccharides (SPS) and ethanolic extract (EE) fractions of frond (kombu) and holdfast (ganiashi) parts of Laminaria japonica on Lm invasion into human enterocyte-like Caco-2 cells and immune and/or inflammatory reactions of murine macrophage RAW 264.7 cells. Recovery and viscosity were high in kombu SPS. Total phenolic content and antioxidant activities (2,2-diphenyl-1-picrylhydrazyl radical scavenging capacity and Fe-reducing power) were higher in ganiashi EE. EE of ganiashi, rather than kombu, suppressed the Lm invasion into the differentiated Caco-2 cells, though the inhibitory effect of SPS was not significant. Ganiashi SPS increased the nitric oxide (NO) production of intact RAW 264.7 cells. On the other hand, the NO production from Escherichia coli O111 lipopolysaccharide-activated cells was suppressed by kombu SPS and ganiashi EE. These results suggest that L. japonica, particularly ganiashi, might suppress the invasion and infection of Lm and also the inflammation.