A Quantum-inspired Version of the Classification Problem

We address the problem of binary classification by using a quantum version of the Nearest Mean Classifier (NMC). Our proposal is indeed an advanced version of previous one (see Sergioli et al. 2017 that i) is able to be naturally generalized to arbitrary number of features and ii) exhibits better performances with respect to the classical NMC for several datasets. Further, we show that the quantum version of NMC is not invariant under rescaling. This allows us to introduce a free parameter, i.e. the rescaling factor, that could be useful to get a further improvement of the classification performance.     

Stimulated acceleration and confinement of deuterons in focuseddischarges. II

For pt.I see ibid., vol.16, no.3, p.368-73, June 1988. Methods of increasing, by a factor greater than five, the neutron yield/short Y _n from D-D fusion reactions in a plasma focus (PF) enhance both the D⁺-ion acceleration to energy values E _d>1-8 MeV and the ion confinement in the pinch region. Nuclear activation of C and N in the (doped) filling gas of the discharge chamber and of solid targets of C and BN bombarded by the ion beam in the direction of the electrode axis (0°) confirms earlier determination of the energy spectrum of the trapped ions (dφ_t/dE∝φ_0tE ^-m) and of the ejected beam (dφ_b/dE∝φ_0bE _d^-m, m=2.5±0.5 for 0.1 MeV≲E≲3 MeV). A Thomson (parabola) spectrometer with nanosecond time resolution determines the time of emission t( E) of the beam at 0°. Ion acceleration and trapping occur within the small (filamentary) elements of the magnetic fine structure of the pinch, which can be dispersed on a relatively large confinement volume after the pinch disintegration. It has been found that φ_t/φ_b≳10-10³ for E_d≳1 MeV, depending on Y_n     

Probing Long‐Range Anisotropic Interactions: a General and Sign‐Sensitive Strategy to Measure 1H–1H Residual Dipolar Couplings as a Key Advance for Organic Structure Determination

Residual dipolar couplings (RDCs) are amongst the most powerful NMR parameters for organic structure elucidation. In order to maximize their effectiveness in increasingly complex cases such as flexible compounds, a maximum of RDCs between nuclei sampling a large distribution of orientations is needed, including sign information. For this, the easily accessible one‐bond ¹H–¹³C RDCs alone often fall short. Long‐range ¹H–¹H RDCs are both abundant and typically sample highly complementary orientations, but accessing them in a sign‐sensitive way has been severely obstructed due to the overflow of ¹H–¹H couplings. Here, we present a generally applicable strategy that allows the measurement of a large number of ¹H–¹H RDCs, including their signs, which is based on a combination of an improved PSYCHEDELIC method and a new selective constant‐time β‐COSY experiment. The potential of ¹H–¹H RDCs to better determine molecular alignment and to discriminate between enantiomers and diastereomers is demonstrated.     

Cobalt Single‐Atom Catalysts with High Stability for Selective Dehydrogenation of Formic Acid

Metal–organic framework (MOF)‐derived Co‐N‐C catalysts with isolated single cobalt atoms have been synthesized and compared with cobalt nanoparticles for formic acid dehydrogenation. The atomically dispersed Co‐N‐C catalyst achieves superior activity, better acid resistance, and improved long‐term stability compared with nanoparticles synthesized by a similar route. High‐angle annular dark‐field–scanning transmission electron microscopy, X‐ray photoelectron spectroscopy, electron paramagnetic resonance, and X‐ray absorption fine structure characterizations reveal the formation of Co^IIN_x centers as active sites. The optimal low‐cost catalyst is a promising candidate for liquid H₂ generation.     

Analysis of light-induced conformational changes of Natronomonas pharaonis sensory rhodopsin II by time resolved electron paramagnetic resonance spectroscopy

The nature and kinetics of the conformational changes leading to the activated state of NpSRII/NpHtrII157 were investigated by time-resolved electron paramagnetic resonance (TR-EPR) spectroscopy in combination with site-directed spin labeling (SDSL) on a series of spin labeled mutants of NpSRII. A structural rearrangement of the cytoplasmic moiety of NpSRII upon light activation was detected (helices B, C, F and G). The increase in distance between helices C and F in the M-trapped state of the complex observed in one double mutant is in line with the notion that an outward movement of helix F occurs upon receptor activation. The data obtained from the NpSRII/NpHtrII157 complex reconstituted in purple membrane lipids are compared with those obtained from the X-ray structure of the late M-state of the complex which shows some discrepancies. The results are discussed in the context also of other biophysical and EPR experimental evidences.     

The Mesoscopic Eulerian Approach for Evaporating Droplets Interacting with Turbulent Flows

This paper presents a statistical approach, known as mesoscopic Eulerian formalism (Février et al., J Fluid Mech 533:1?C46, 2005), which is extended in order to model a cloud of inertial evaporating droplets interacting with a turbulent carrier flow. This approach is checked in a non-isothermal droplet-laden turbulent planar jet by means of a priori tests. The ??measurement?? of the mesoscopic particle-velocity and particle-temperature moments is accomplished by using the Eulerian particle fields computed from a Direct Numerical Simulation (DNS) coupled with a Lagrangian approach for the droplets. The results of this work show the ability of such an approach to describe the evaporating dispersed phase interacting with turbulent flows.     

Protic equilibria as the key factor of quercetin emission in solution. Relevance to biochemical and analytical studies

A detailed spectrofluorimetric study on quercetin in aqueous solution proves that its anionic forms are responsible for a strong fluorescence enhancement observed at pH > 6. Anion fluorescence is also observed in organic solvents with strong hydrogen bond acceptor properties. The results provide a new interpretation of biophysical and analytical literature data where the fluorescence of the anionic forms of quercetin has never been explicitly taken into account. In particular, comparison with published binding studies strongly suggests that quercetin deprotonation and consequent fluorescence enhancement takes place when the flavonoid binds to several biological macromolecules. This observation can be very helpful in the understanding at a molecular level of the interaction between quercetin and the biomolecule.     

Rotamer libraries of spin labelled cysteines for protein studies

Studies of structure and dynamics of proteins using site-directed spin labelling rely on explicit modelling of spin label conformations. The large computational effort associated with such modelling with molecular dynamics (MD) simulations can be avoided by a rotamer library approach based on a coarse-grained representation of the conformational space of the spin label. We show here that libraries of about 200 rotamers, obtained by iterative projection of a long MD trajectory of the free spin label onto a set of canonical dihedral angles, provide a representation of the underlying trajectory adequate for EPR distance measurements. Rotamer analysis was performed on selected X-ray structures of spin labelled T4 lysozyme mutants to characterize the spin label rotamer ensemble on a single protein site. Furthermore, predictions based on the rotamer library approach are shown to be in nearly quantitative agreement with electron paramagnetic resonance (EPR) distance data on the Na(+)/H(+) antiporter NhaA and on the light-harvesting complex LHCII whose structures are known from independent cryo electron microscopy and X-ray studies, respectively. Suggestions for the selection of labelling sites in proteins are given, limitations of the approach discussed, and requirements for further development are outlined.     

A Noble‐Metal‐Free System for Photocatalytic Hydrogen Production from Water

A series of heteroleptic copper(I) complexes with bidentate $\widehat{PP}$ and $\widehat{NN}$ chelate ligands was prepared and successfully applied as photosensitizers in the light‐driven production of hydrogen, by using [Fe₃(CO)₁₂] as a water‐reduction catalyst (WRC). These systems efficiently reduces protons from water/THF/triethylamine mixtures, in which the amine serves as a sacrificial electron donor (SR). Turnover numbers (for H) up to 1330 were obtained with these fully noble‐metal‐free systems. The new complexes were electrochemically and photophysically characterized. They exhibited a correlation between the lifetimes of the MLCT excited state and their efficiency as photosensitizers in proton‐reduction systems. Within these experiments, considerably long excited‐state lifetimes of up to 54 μs were observed. Quenching studies with the SR, in the presence and absence of the WRC, showed that intramolecular deactivation was more efficient in the former case, thus suggesting the predominance of an oxidative quenching pathway.