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The security of quantum cryptography is based on microscopic quantum properties, which is much higher than that of classical cryptography. In this paper, we combine the proxy threshold multiple signature with quantum signature in classical cryptography, which not only retains the agent property, threshold property, multiplicity and forward property of the original scheme, but also makes the scheme have the security of quantum signature. So it is a secure and practical signature scheme.

Scattering on an ultralow potential in an armchair graphene nanoribbon is studied. Using the continuous Dirac model and including a couple of artificial waves in the scattering process, described by an augmented scattering matrix, a condition is derived for the existence of a trapped mode. Threshold energies, where the multiplicity of the continuous spectrum changes, are considered, and it is shown that a trapped mode may appear for energies slightly less than a threshold and its multiplicity does not exceed one. For energies that are higher than a threshold, there are no trapped modes, provided that the potential is sufficiently small.

The interferometry radii, obtained from the Gaussian fits to the two-particle momentum correlation functions for different high-energy heavy-ion collision experiments at the LHC and the top RHIC energies, are described in the integrated hydrokinetic model. The role of the different geometrical sizes of the colliding ions in the formation of the observed femtoscopy scales is investigated by comparing the results for Au+Au, Pb+Pb and Xe+Xe collisions at close values of the mean charged particle multiplicity.

A procedure is presented for the substantial simplification of 2D constant-time 13C− 1H heteronuclear single-quantum correlation (HSQC) spectra of 13C-enriched proteins. In this approach, a single pulse sequence simultaneously records eight sub-spectra wherein the phases of the NMR signals depend on spin topology. Signals from different chemical groups are then stratified into different sub-spectra through linear combination based on Hadamard encoding of 13CH n multiplicity (n = 1, 2, and 3) and the chemical nature of neighboring 13C nuclei (aliphatic, carbonyl/carboxyl, aromatic). This results in five sets of 2D NMR spectra containing mutually exclusive signals from: (i) 13C β− 1H β correlations of asparagine and aspartic acid, 13C γ− 1H γ correlations of glutamine and glutamic acid, and 13C α− 1H α correlations of glycine, (ii) 13C α− 1H α correlations of all residues but glycine, and (iii) 13C β− 1H β correlations of phenylalanine, tyrosine, histidine, and tryptophan, and the remaining (iv) aliphatic 13CH 2 and (v) aliphatic 13CH/ 13CH 3 resonances. As HSQC is a common element of many NMR experiments, the spectral simplification proposed in this article can be straightforwardly implemented in experiments for resonance assignment and structure determination and should be of widespread utility.

We investigate the central nucleus–nucleus collisions at 4.2 A GeV/c exploiting the simulated results, obtained from ultra-relativistic quantum molecular dynamic model code1.3. The method used for quantitative analysis is free of the undesired background contributions and needs no prior information. The procured results reveal that the nearest neighbor momentum spacing correlation among the secondary particles sharply decreases with increasing particle multiplicity. The critical values of the multiplicity can be linked with central collisions and employed as a tool to adjust the centrality.

By the example of 4-dimethylaminopyridine and some of its derivatives taken as model nitrogen heterocycles with several basic centers, the correlation of the parameters of the NMR spectra with the direction (regioselectivity) and multiplicity of protonation of these compounds in CF3COOH–CD2Cl2, TfOH–CD2Cl2, and FSO3H–SbF5 acid systems was studied. The established dependence of the spectral characteristics on the value of the introduced positive charge will be useful in studying the reactivity of similar heterocyclic systems in the presence of acidic agents.

An experimental and finite element study of the effect of the multiplicity of wire drawing regime stages and wire drawing speed on microhardness distribution in steel wire cross section is conducted. Microhardness dependencies are obtained at the surface and within the center of wire on diameter for steel wire multistage drawing. The effect of drawing rate on wire microhardness using a Beloretsk Metallurgical Plant Koch KGT 25/12 drawing machine is studied. A finite element modeling method is used to study the effect of overall reduction, drawing rate, and number of drawing regime stages on deformation distribution in a wire cross section, as well as the distribution of strain rate in the deformation zone cross section. It is established that microhardness in the steel wire central area starts to increase relative to the microhardness at the surface when a total reduction of about 0.7 is achieved. Strain within the central region of the wire increases with respect to that at the surface with an increase in overall reduction and a reduction in the number of drawing regime stages.

In contrast to cyclonona-3,5,7-trienylidene (1H) which turns out as a boat-shaped transition state for having a negative force constant, its heavier plumbylenic analogous (2X) where X = H, F, Cl, Br, and I emerge as boat-shaped minima. This unsubstituted carbene has a triplet ground state while exclusive of 2I which initially takes on a triplet multiplicity and eventually transforms to a less stable intramolecular ring opening product; all of the plumbylenes (2H, 2F, 2Cl, and 2Br) have a singlet ground state. Hence, stability anticipated by the singlet (S)–triplet (T) splitting (ΔES-T) decreases by going down in the group 17 column: 2Br > 2Cl > 2F > 2H > 1H > 2I. Also, the HOMO-LUMO gap (ΔEHOMO-LUMO) increases as a result of substituting. From a thermodynamic perspective, our scrutinized 2Br, 2Cl, and 2F are found 1.5–2 times more stable than that of the reported cyclopenta-2,4-dienplumbylene and 2,5-bis(halobora)-cyclopentenplumbylenes analogues, respectively. From a kinetic perspective, these nine-membered plumbylenes are found 20–26 kcal/mol more stable than that of their corresponding five-membered congeners. The NBO analysis on stable singlet 2Br shows that there is a mesomeric interaction between bromine lone-pair electron and the Pb divalent atom of 2Br with bonding (σ) and anti-bonding (σ*) orbitals of carbon–bromine and carbon–lead. The main stabilizing effect appears to be π- and σ-bond hyperconjugation among the iodine heteroatom and divalent center of triplet 2I. This research signifies the thermodynamic and kinetic stabilities of the biggest unsaturated cyclic plumbylenes hoping to prompt the experimental attention toward them.

Recent years have witnessed a remarkable surge in the study of noncovalent interactions and their role in diverse areas of chemistry, biology, material science and allied fields. Among all, hydrogen bonding is quite extensively studied. Several other noncovalent interactions continue to attract wide attention. Notably, cation-π interactions play a crucial role in the function of several binding sites, reaction mechanisms, self-assemblies, catalytic mechanisms, adhesion and cohesion properties in many biological and chemical systems. The current review focuses on the character of cation-π interactions, its range and its occurrence from a conceptual point of view. The range and nature of cation-π interactions depend on the type of π-system and cation involved, besides solvent and environment. The size and polarizability of the π-systems and the effective nuclear charge on cation and its multiplicity and spin dictate the structural and energetic aspects of cation-π interaction. Further, factors affecting the modulation of strength and nature are brought out in the review. The interplay between the cation-π interaction and the other noncovalent interactions, solvent and counter-ion effects are analysed, and the cooperativity of these forces in organizing supramolecular architectures are discussed. How strong is cation-π interaction depends on various factors: It may be weak, medium or strong depending on the nature of cation, π system and environment. The strength of the interaction was shown to alternate a few orders of magnitude depending on the environment.

Active learning (AL) has been successfully applied in materials science for the global optimization of clusters and defects in materials. Many important chemistry problems require the structural elucidation of molecules as a first step to the mechanistic elucidation of complex heterogeneous catalysis phenomena. Theoretical methods coupled with global optimization algorithms are successfully used for this purpose. However, it is challenging to find the global minimum structure together with the proper electronic spin multiplicity. In this work, we present an AL implementation for global optimization of atomic clusters where the spin multiplicity is considered in the search loop (SM@AL). The method was implemented in the QMLMaterial software, interfaced with the deMon2k program to perform local structure optimizations. In this work, we present applications of SM@AL for the global optimization, in terms of molecular structure and electronic spin of 3Al@Si11, where Si11 is doped by 3 Al, and Mo4C2 with spin multiplicities 2, 4 and 6 and 1, 3, 5, 7, 9 and 11, respectively., 20th deMon Developers Workshop

High-spin magnetic molecules are promising candidates for quantum information processing because their intrinsic multiplicity facilitates information storage and computational operations. However, due to the absence of suitable sublevel splittings, their susceptibility to environmental disturbances and limitation from the selection rule, the arbitrary control of the quantum state of a molecular electron multiplet has not been realized. Here, we exploit the photoexcited triplet of C70 as a molecular electron spin qutrit with pulsed electron paramagnetic resonance. We prepared the system into 3-level superposition states characteristic of a qutrit and validated them by the tomography of their density matrices. To further elucidate the coherence of the operation and the nature of the system as a qutrit, we demonstrated the quantum phase interference in the superposition. The interference pattern is further interpreted as a map of possible evolution paths in the space of phase factors, representing the quantum nature of the 3-level system.

The high-multiplicity pp collisions at the Large Hadron Collider energies with various heavy-ion-like signatures have warranted a deeper understanding of the underlying physics and particle production mechanisms. It is a common practice to use experimental data on the hadronic transverse momentum ($p_T$) spectra to extract thermodynamical properties of the system formed in heavy ion and high multiplicity pp collisions. The non-availability of event topology dependent experimental data for pp collisions at $\sqrt{s}$ = 13 TeV on the spectra of non-strange and strange hadrons constrains us to use the PYTHIA8 simulated numbers to extract temperature-like parameters to study the event shape and multiplicity dependence of specific heat capacity, conformal symmetry breaking measure (CSBM) and speed of sound. The observables show a clear dependence on event multiplicity and event topology. Thermodynamics of the system is largely governed by the light particles because of their relatively larger abundances. In this regards, a threshold in the particle production, $\rm N_{ch} \simeq$ (10-20) in the final state multiplicity emerges out from the present study, confirming some of the earlier findings in this direction. As for heavier hadrons with relatively small abundances, a similar threshold is observed for $\langle \rm N_{ch} \rangle \simeq$ 40 hinting towards formation of a thermal bath where all the heavier hadrons are in equilibrium., Same as the published version

We present high-statistic data on charged-pion emission from Au + Au collisions at $$\sqrt{s_{\mathrm{NN}}} = 2.4~\hbox {GeV}$$ s NN = 2.4 GeV (corresponding to $$E_{beam} = 1.23~\hbox {A GeV}$$ E beam = 1.23 A GeV ) in four centrality classes in the range 0–40% of the most central collisions. The data are analyzed as a function of transverse momentum, transverse mass, rapidity, and polar angle. Pion multiplicity per participating nucleon decreases moderately with increasing centrality. The polar angular distributions are found to be non-isotropic even for the most central event class. Our results on pion multiplicity fit well into the general trend of the available world data, but undershoot by $$2.5~\sigma $$ 2.5 σ data from the FOPI experiment measured at slightly lower beam energy. We compare our data to state-of-the-art transport model calculations (PHSD, IQMD, PHQMD, GiBUU and SMASH) and find substantial differences between the measurement and the results of these calculations.

The production of $$\Xi (1321)^{-}$$ Ξ ( 1321 ) - and $$\overline{\Xi }(1321)^{+}$$ Ξ ¯ ( 1321 ) + hyperons in inelastic p+p interactions is studied in a fixed target experiment at a beam momentum of 158 $$\hbox {Ge}\hbox {V}\!/\!c$$ Ge / c . Double differential distributions in rapidity $${y}$$ y and transverse momentum $$p_{T}$$ p T are obtained from a sample of 33M inelastic events. They allow to extrapolate the spectra to full phase space and to determine the mean multiplicity of both $${\Xi }{^-} $$ Ξ - and $$\overline{\Xi }{^+} $$ Ξ ¯ + . The rapidity and transverse momentum spectra are compared to transport model predictions. The $${\Xi }{^-} $$ Ξ - mean multiplicity in inelastic p+p interactions at 158 $$\hbox {Ge}\hbox {V}\!/\!c$$ Ge / c is used to quantify the strangeness enhancement in A+A collisions at the same centre-of-mass energy per nucleon pair.

In response to nuclear data requests by OECD NEA, we present here the first results with respect to prompt-fission $$\gamma $$ -ray spectra characteristics for fast neutrons on $$^{235}$$ U. For that we have analyzed previously taken prompt-fission $$\gamma $$ -ray data from the reaction $$^{235}$$ U(n, f) induced by fast neutrons of average energy $${\overline{E}}_{n}$$ = 1.7 MeV and spectral properties were deduced. It was expected that the values would be somewhat higher than for thermal-neutron induced fission of the same system, which at a first glance turned out to be not the case. However, taking the different prompt time windows relative to the coincidence timing resolution between both measurements into account, this discrepancy could be resolved. The results are an average multiplicity $${\overline{M}}_{\gamma }$$ = 7.45 ± 0.48 $$\gamma $$ rays per fission and an average total $$\gamma $$ -ray energy release in fission $${\overline{E}}_{\gamma ,tot}$$ = (6.03 ± 0.47) MeV, which includes an additional relative uncertainty of 4% from the time window correction. The corresponding average energy per $$\gamma $$ ray is $${\overline{\epsilon }}_{\gamma }$$ = (0.81 ± 0.04) MeV.

In order to understand the detailed dynamics of systems produced in $pp$ collisions, it is essential to know about the Equation of State (EoS) and various thermodynamic properties. In this work, we study the shear viscosity to entropy density ratio, isothermal compressibility and speed of sound of the system by considering a differential freeze-out scenario. We have used a thermodynamically consistent Tsallis non-extensive statistics to have a better explanation for the dynamics of $pp$ collision systems. While the shear viscosity to entropy density ratio provides information about the measure of fluidity of a system formed in high energy collisions, the isothermal compressibility gives a clear idea about the deviation of the system from a perfect fluid. The speed of sound in the system as a function of $\langle dN_{\rm ch}/d\eta\rangle$ gives us a vivid picture of the dynamics of the system. The results show quite an intuitive perspective on high multiplicity $pp$ collisions and give us a limit of $\langle dN_{\rm ch}/d\eta\rangle$ $\gtrsim$ (10 - 20), after which a change in the dynamics of the system may be observed., Comment: Same as the published version

The multiplicity distributions of net-baryon number fluctuation in the first-order chiral phase transition associated with the nonequlibrium effect are investigated within the improved Polyakov–Nambu–Jona–Lasinio model. Compared with the idealized first-order transition in equilibrium, the calculation indicates that the density fluctuations in the metastable and unstable regions are more violent, which possibly affects the statistical distributions of density fluctuation in later stage of an expanding system. Signals induced by the first-order phase transition and those from the nonequilibrium effect are discussed in detail, which could be exploited to identify the first-order phase transition. Besides, the critical exponents of the thermodynamic quantities at both the critical end point and spinodal boundary are investigated.

The production of the $$\Lambda $$Λ(1520) baryonic resonance has been measured at midrapidity in inelastic pp collisions at $$\sqrt{s} = 7\ \hbox {TeV}$$s=7TeV and in p–Pb collisions at $$\sqrt{s_{\mathrm{NN}}} = 5.02\ \hbox {TeV}$$sNN=5.02TeV for non-single diffractive events and in multiplicity classes. The resonance is reconstructed through its hadronic decay channel $$\Lambda $$Λ(1520) $$\rightarrow \hbox {pK}^{-}$$→pK- and the charge conjugate with the ALICE detector. The integrated yields and mean transverse momenta are calculated from the measured transverse momentum distributions in pp and p–Pb collisions. The mean transverse momenta follow mass ordering as previously observed for other hyperons in the same collision systems. A Blast-Wave function constrained by other light hadrons ($$\pi $$π, K, $$\hbox {K}_{\mathrm{S}}^0$$KS0, p, $$\Lambda $$Λ) describes the shape of the $$\Lambda $$Λ(1520) transverse momentum distribution up to $$3.5\ \hbox {GeV}/c$$3.5GeV/c in p–Pb collisions. In the framework of this model, this observation suggests that the $$\Lambda $$Λ(1520) resonance participates in the same collective radial flow as other light hadrons. The ratio of the yield of $$\Lambda (1520)$$Λ(1520) to the yield of the ground state particle $$\Lambda $$Λ remains constant as a function of charged-particle multiplicity, suggesting that there is no net effect of the hadronic phase in p–Pb collisions on the $$\Lambda $$Λ(1520) yield.

Modern systems often provide complex functionality that can be realized by tailoring together elements of simpler functionality. Multiplicity of simple optical functions (response shapes), when densely fabricated on a chip, can promote the concept of a field-programmable optical array. Shaping of the frequency response, or otherwise an electrical-to-optical response, is studied and demonstrated by means of a racetrack-shaped ring resonator designed and fabricated in the so-called double injection configuration. This configuration possesses a unique property that allows two free spectral range states (regular, 2 × regular) to exist for a single ring length. Shaping is realized by properly selecting different coupling coefficients that provide a variety of interesting responses. Here, we demonstrate various shapes including: sinusoidal, triangular (linear), square (bandpass), dips and peaks (two states), spikes (tangent-like), interleaver and a so-called 20dB-min parameters-insensitive-response modulator. The transmission responses were experimentally realized, fabricated in a silicon-on-insulator platform and characterized at wavelengths around 1,550 nm. Frequency response shaping of a ‘racetrack’ ring resonator is demonstrated using a double injection configuration. Sinusoidal, triangular, square and other response shapes are shown.

Aiming to search for new sensors of drugs and vehicles for their transportation, in this work is studied the growth of iron clusters, Fen n ≤ 4, on the surface of the B12N12 cage. Results of the quantum-simulation, done with time-dependent density functional theory, shows that the Fe4 cluster growths on a hexagonal face of the octahedral B12N12 cage. Tetrahedral (T) and parallelogram (P) forms of Fe4 are stabilized by adsorption, yielding B12N12/Fe4–T, with multiplicity (M) of 13, and B12N12/Fe4–P, with M = 9, nanocomposites. The T system behaves as semiconductor and the second one shows a semimetal pattern. The global quantum descriptors for the P composite indicate high polarity, low average chemical reactivity, and lower work function, 0.05 eV, as compared to that of the T form, 0.40 eV. That is, the B12N12/Fe4–P system is promising for the design of sensor devices or nanovehicle of organic molecules.

The introduction of sp3 defects into single-walled carbon nanotubes through covalent functionalization can generate new light-emitting states and thus dramatically expand their optical functionality. This may open up routes to enhanced imaging, photon upconversion, and room-temperature single-photon emission at telecom wavelengths. However, a significant challenge in harnessing this potential is that the nominally simple reaction chemistry of nanotube functionalization introduces a broad diversity of emitting states. Precisely defining a narrow band of emission energies necessitates constraining these states, which requires extreme selectivity in molecular binding configuration on the nanotube surface. We show here that such selectivity can be obtained through aryl functionalization of so-called ‘zigzag’ nanotube structures to achieve a threefold narrowing in emission bandwidth. Accompanying density functional theory modelling reveals that, because of the associated structural symmetry, the defect states become degenerate, thus limiting emission energies to a single narrow band. We show that this behaviour can only result from a predominant selectivity for ortho binding configurations of the aryl groups on the nanotube lattice. Aryl functionalization of carbon nanotubes generates sp3 defects capable of quantum light emission. A multiplicity of possible binding configurations, however, leads to spectrally diverse emission bands. Now, it is shown that the structural symmetry of zigzag nanotubes and a high chemical selectivity for ortho configurations results in defect-state emission from a single narrow band.

We are concerned with the Schrodinger–Poisson system $$\begin{aligned} \left\{ \begin{array}{lll} -\,\epsilon ^2\Delta u+V(x)u+K(x)\phi u=u^5,&{}\quad x\in {\mathbb {R}}^3,\\ -\,\Delta \phi =K(x)u^2, &{}\quad x\in {\mathbb {R}}^3, \end{array}\right. \end{aligned}$$where $$\epsilon >0$$ is a parameter, $$V\in L^{\frac{3}{2}}({\mathbb {R}}^3)$$ and $$K\in L^{2}({\mathbb {R}}^3)$$ are nonnegative functions and V is assumed to be zero in some region of $${\mathbb {R}}^3$$, which means it is of the critical frequency case. By virtue of a global compactness lemma and Lusternik–Schnirelman theory, we show the multiplicity of high energy semiclassical states.

This research studies binding of trialkylamine derivatives to the multiplicity optimized $$\hbox {Ni}_{4}$$ -clusters using theoretical approaches. The goal is to understand the interaction behavior on the metal surface and provide some key points important to the corrosion problems. The results show that trialkylamine derivatives are able to establish N–Ni bond through either short or long diagonal of $$\hbox {Ni}_{4}$$ -cluster. Of the studied triethylamine, tripropylamine, and tributylamine, the last derivative in series shows highest binding energy. TAAs/ $$\hbox {Ni}_{4}$$ -cluster complexes with $$M=5$$ show special electronic charge transfer that stabilizes the complex. According to this analysis for natural charges, therefore, the nature of metal–ligand (e.g., N–Ni) interactions that underlay TAAs/ $$\hbox {Ni}_{4}$$ -cluster complexes can be elucidated. Possible correlation between interaction strength, polarizability, nitrogen’s atomic charge and the orbitals energy gaps is also investigated. The results of natural bond orbital analysis explore the strong charge transfer from lone pair of nitrogen atom to $$\sigma ^{*}$$ and $$n^{*}$$ orbitals of the clusters. The trialkylamines in this work are weaker corrosion inhibitor on the small nickel cluster than the previously studied aromatic nitrogen containing compounds like pyridine.

It is a well-known and often-used heuristic in chemistry to compare properties of chemically related systems. In the present case, the physical chemistry of binary systems of thallium with alkali metals Li, Na and K are presented together to show similarities and differences. In each case, the literature was mined to retrieve original experimental data for the phase diagram, thermodynamic properties of solutions and compounds, structural information for compounds and effects of pressure. Special attention is given to the phase diagram, by plotting data and showing assessed phase boundaries. Whether stated by investigators or nor, mutual solid solubility of the components at the composition extremes was evaluated. In some cases, investigators omitted the presence of αTl (low temperature solid structure) in their reports. In these cases, the assessed phase diagrams include suggested possible phase boundaries to indicate the existence of two forms of solid Tl. Thallium is the heaviest member of the triel group of elements B → Nh (Group 13 new notation, Group IIIB old notation). These elements tend to form clusters or cages, as concluded from neutron diffraction measurements on liquid solutions (Verkerk et al. in J Phys Condens Matter 6(Suppl. 23A):A255–A260, 1994, Van der Aart et al. in Phys B 234–236:362–363, 1997, Van der Aart et al. in J Non-Cryst 250–252(Part 1):241–244, 1999). They may be represented by [Tln]m−, where n may take values from 4 to 13, and m from 5 to 11. The particular values of m and n depend on the number and identity of cations in the structure (Dong and Corbett in J Am Chem Soc 117(24):6447–6455, 1995, Corbett in Angew Chem 112(4):682–704, 2000, Wang et al. in J Am Chem Soc 134(48):19884–19894, 2012). The structures are described as “hypoelectronic” (electron-poor). This multiplicity of structures probably accounts for the fact that, in some systems, not all synthesized compounds appear in the phase diagram, and some may have mislabelled stoichiometries.

Recent results in the field of molecular magnets and luminescent materials design are summarized. The principles for increasing the ground state multiplicity of polynuclear complexes and methods of conferring magnetic anisotropy onto molecular objects and nanoparticles are considered. The main attention is paid to the influence of the structure of coordination compounds and, in particular, the chemical structure of ligands on the photoluminescence characteristics of complexes. Aspects of the possible use of magneto-luminescent composites in biomedical studies are discussed. Further prospects of development in this field are considered.

We introduce a framework to study the occurrence of vortex filament concentration in 3D Ginzburg–Landau theory. We derive a functional that describes the free-energy of a collection of nearly-parallel quantized vortex filaments in a cylindrical 3-dimensional domain, in certain scaling limits; it is shown to arise as the $${\Gamma}$$ -limit of a sequence of scaled Ginzburg–Landau functionals. Our main result establishes for the first time a long believed connection between the Ginzburg–Landau functional and the energy of nearly parallel filaments that applies to many mathematically and physically relevant situations where clustering of filaments is expected. In this setting it also constitutes a higher-order asymptotic expansion of the Ginzburg–Landau energy, a refinement over the arclength functional approximation. Our description of the vorticity region significantly improves on previous studies and enables us to rigorously distinguish a collection of multiplicity one vortex filaments from an ensemble of fewer higher multiplicity ones. As an application, we prove the existence of solutions of the Ginzburg–Landau equation that exhibit clusters of vortex filaments whose small-scale structure is governed by the limiting free-energy functional.

In this article, we present the analytical solution for the pair of entangled two three-level atoms in the cascade configuration with and without the atomic motion effect. The effects of time dependent coupling and photon multiplicity on the evolution of the nonlocal correlation between the two atoms are examined. It is shown that the amount of atom-atom entanglement increases for one photon transition when the atomic motion effect is considered. Also, the entanglement between the two atoms decreases by increasing the photons multiplicity when the time dependent coupling effect is ignored. Finally, the results explored very important phenomena such as entanglement sudden death and entanglement sudden birth.

The Gibbs free energy change for the hydrogenation of graphene nanoflakes C n (n = 24, 28, 30 and 32) and the C–H bond dissociation energy of hydrogenated graphene nanoflakes C n H m (n = 24, 28, 30 and 32; and m = 1, 2 and 3) are evaluated using density functional theory calculations. It is concluded that the graphene nanoflakes and hydrogenated graphene nanoflakes accept the orth-aryne structure with peripheral carbon atoms bonded via the most triple bonds and leaving the least unpaired dangling electrons. Five-membered rings are formed at the deep bay sites attributing to the stabilization effect from the pairing of dangling electrons. The hydrogenation reactions which eliminate one unpaired dangling electron and thus decrease the overall multiplicity of the graphene nanoflakes or hydrogenated graphene nanoflakes are spontaneous with negative or near zero Gibbs free energy change. And the resulting C–H bonds are stable with bond dissociation energy in the same range as those of aromatic compounds. The other C–H bonds are not as stable attributing to the excessive unpaired dangling electrons being filled into the C–H anti-bond orbital.

The calculations of the structure of dendrimer G1-8S-Dec (Si5C116H244S8) and its com-plexes with one, two, three, or four CuCl2 molecules were carried out for the first time using the density functional theory (DFT). The geometric structures of the complexes and the spin density distribution were determined. The states with the maximum multiplicity are most favorable for the complexes studied. The interaction energies of dendrimer G1-8S-Dec with CuCl2 molecules were calculated. Under standard conditions, the formation of complexes with a higher multiplicity of up to four CuCl2 molecules is most favorable. All the four considered complexes contain paramagnetic centers in which an unpaired electron is “local-ized” on the tetrahedra with the central Cu atom and two S atoms and two Cl atoms at the vertices of the tetrahedron.

New experimental prompt fission neutron and fragment data for 235U(n, f ) measured at JRC-Geel offer the possibility of a detailed validation of the PbP and sequential emission modelings. The very good agreement of the prompt neutron multiplicity matrices \(\nu (A,\mathrm{TKE})\) with these data constitutes a primary and valuable validation of the models themselves. Other data from this experiment are also well described by both model results obtained by averaging the corresponding multi-parametric matrices over an \(Y(A,\mathrm{TKE})\) distribution measured at JRC-Geel. This is considered as a secondary validation (i.e., of the models together with the \(Y(A,\mathrm{TKE})\) distribution).

In this paper we discuss the inclusive $J/\psi$ production in proton-proton collisions from fusion of three pomerons. We demonstrate that this mechanism gets dominant contribution from the region which can be theoretically described by CGC/Saturation approach. Numerically, it gives a substantial contribution to the $J/\psi$ production, and is able to describe the experimentally observable shapes of the rapidity, momenta and multiplicity distributions. The latter fact provides a natural explanation of the experimentally observed enhancement of multiplicity distribution in $J/\psi$ production., Comment: 17 pages, 9 Figures

A study of multiplicity distribution of singly charged, doubly charged, multi charged projectile fragments and shower particles have been carried out for the peripheral collisions in 16O-emulsion,22Ne-emulsion and 28Si-emulsion interactions at an incident momentum of (4.1-4.5) AGeV/c. Events having no target fragments have been designated as peripheral collision events. Percentage of peripheral events has been found to increase with the increase of projectile mass. Dispersion of the multiplicity distribution and its dependence on projectile mass for projectile fragments and shower particles has also been investigated. Dependence of average multiplicity of projectile fragments and shower particles on the mass of the projectile beam has been studied. Study of different fragmentation mode during the emission of multi charged projectile fragments has also been carried out., arXiv admin note: text overlap with arXiv:nucl-ex/0604007 by other authors

We analyze a connection between energy and multiplicity distributions in a statistical framework. We check the influence of energy conservation for the mechanism of particle production in relativistic proton+proton interactions. We found that energy conservation constraints may lead to the quasi-power law distributions for energy with exponent $\kappa$ depending on multiplicity distribution.

A few-body proton image, expected to be derivable from QCD in the renormalization group procedure for effective particles, is used within the Monte Carlo Glauber model to calculate the anisotropy coefficients in the initial collision-state of matter in high-energy high-multiplicity proton-proton interaction events. We estimate the ridge-like correlations in the final hadronic state by assuming their proportionality to the initial collision-state anisotropy. In our estimates, some distinct few-body proton structures appear capable of accounting for the magnitude of p-p ridge effect, with potentially discernible differences in dependence on multiplicity., 6 pages, 6 figures, latex Few-Body Systems style

Density functional calculations (DFT) of a structure of dendrimer G1-4S-Bu (Si5C20H132S4) and its complexes with one, two, three, and four molecules of CuCl2 have been carried out for the first time. The geometric structures of the complexes and spin-density distribution have been determined. For the studied complexes the states with maximum multiplicity are the most favorable. The interaction energies of the dendrimer G1-4S-Bu with CuCl2 molecules have been calculated. It has been demonstrated that the formation of complexes with one or two molecules of CuCl2 is the most favorable under standard conditions, which is consistent with the experimental data. Paramagnetic centers exist in all four studied complexes, and the unpaired electron is «localized» in four atoms: Cu, S, Cl, and Cl.

The paper presents the method of tunneling microscopy study of mass transfer in the structure containing nanometer layer AgI. The possibility of using of interface Ag-AgI-insulator-metal as a resistive switching memory with charge ∼5 pC and multiplicity of resistance ∼20 is shown.

A study is made of the effect of the initial degree of supercooling on the equilibrium conditions of decomposition of hydrates of a model gas mixture comprised of 95.66 mol % CH4 + 4.34 mol. % C3H8. To ensure a high degree of conversion of water to hydrate, 0.1 wt. % sodium dodecyl sulfate (SDS) solution was used as the liquid phase in experiments performed in an RCS6 Sapphire Rocking Cell instrument. The hydrates were produced by cooling under isochoric conditions in a GHA350 gas hydrate autoclave and under isochoric-isothermic conditions on the RCS6 instrument. The hydrated samples that were obtained were decomposed by heating under isochoric conditions at the rate of 0.2 K/h. Analysis of the decomposition curves indicates that, depending upon the initial conditions, both mixed methane-propane hydrates of various compositions and methane hydrate are formed when the test gas mixture is hydrated. It is demonstrated that the proportion of the CH4 hydrate which is formed increases with an increase in the initial degree of overcooling during hydrate formation. The curve depicting the equilibrium hydrate decomposition conditions for the gas mixture has a more complex configuration than the simple exponential curve proposed earlier. The data that is obtained points to the existence of a multiplicity of equilibrium conditions for the hydrate decomposition of gas mixtures, with the exact conditions in a specific case depending on the degree of overcooling of the system during hydrate formation.

In this work we investigate the $$Z_b (10610)$$ (called simply $$Z_b$$ ) abundance in the hot hadron gas produced in heavy ion collisions after the quark–gluon plasma phase. We use effective Lagrangians to calculate the thermally averaged cross sections of $$Z_b $$ production in processes such as $$B^{(*)} + \bar{B}^{(*)} \rightarrow \pi + Z_b (10610)$$ and also of its absorption in the corresponding inverse processes. We then solve the rate equation to follow the time evolution of the $$Z_b$$ multiplicity. We find that, if we neglect the $$Z_b$$ decay, the number of $$Z_b$$ ’s produced at the end of the quark–gluon plasma phase remains almost constant during the hadron phase. The introduction of the decay in the rate equation leads to a suppression in the final yield by a factor two.

We report the multiplicity dependence of charged particle production for the $$\pi ^{\pm }$$ , $$K^{\pm }$$ , p, $$\overline{p}$$ , and $$\phi $$ mesons at $$|y| < 1.0$$ in $$\mathrm{p}+\mathrm{p}$$ collisions at $$\sqrt{s}$$ = 200 GeV from a $$\text {PYTHIA}$$ simulation. The impact of multiple parton interactions and gluon contributions is studied and found to be a possible source of the splitting of the particle yields as a function of pT with respect to the multiplicity. No obvious particle species dependence of the splitting is observed. The multiplicity dependence of the ratios $$K^-/\pi ^-$$ , $$K^+/\pi ^+$$ , $$\overline{p}/\pi ^-$$ , $$p/\pi ^+$$ , and K s 0 at mid-rapidity in $$\mathrm{p}+\mathrm{p}$$ collisions is found to follow a tendency similar to that in $$\mathrm{Au}+\mathrm{Au}$$ collisions at $$\sqrt{{s}_{\text {NN}}}$$ = 200 GeV at the Relativistic Heavy Ion Collider, indicating similar underlying initial production mechanisms despite the differences in the initial colliding systems.

Data on partial photoneutron reaction cross sections $(\gamma,1n)$ and $(\gamma,2n)$ for 90,91,92,94Zr obtained at Livermore (USA) and for 90Zr obtained at Saclay (France) were analyzed. Experimental data were obtained using quasimonoenergetic photon beams from the annihilation in flight of relativistic positrons. The method of photoneutron multiplicity sorting based on the neutron energy measuring was used to separate partial reactions. The research carried out is based on the objective of using the physical criteria of data reliability. The large systematic uncertainties were found in partial cross sections, since they do not satisfy those criteria. To obtain the reliable cross sections of the partial $(\gamma,1n)$ and $(\gamma,2n)$ and total $(\gamma,1n)$ + $(\gamma,2n)$ reactions on 90,91,92,94Zr and $(\gamma,3n)$ reaction on 94Zr, the experimental-theoretical method was used. It is based on the experimental data for neutron yield cross section rather independent from the neutron multiplicity and theoretical equations of the combined photonucleon reaction model (CPNRM). Newly evaluated data are compared with experimental ones. The reasons of noticeable disagreements between those are discussed.

Our investigation is devoted to the theoretical study of the low-lying electronic structure of the LaCl molecule by using ab initio quantum methods. We are concerned with several methods such as the complete active space-self consistent field (CAS-SCF) and the multi reference of configuration interaction (MRCI + Q) methods. These methods are applied for the purpose of drawing the potential energy curves (PECs) and calculating the molecular spectroscopic constants for a given number of electronic states of singlet and triplet multiplicity. We count 26 2S+ 1 Λ(±) electronic states located below 24,000 cm− 1 neglecting the spin-orbit effects and 47 Ω(±) components taken into consideration these effects. Our calculations are performed via the quantum ab initio package MOLPRO (Werner and Knowles 2000).

Recently, ligand–metal coordination, stimuli-responsive covalent bonds, and mechanically interlinked molecular constructs have been used to create systems with a large number of accessible structural states. However, accessing a multiplicity of states in sequence from more than one direction and doing so without the need for external energetic inputs remain as unmet challenges, as does the use of relatively weak noncovalent interactions to stabilize the underlying forms. Here we report a system based on a bispyridine-substituted calix[4]pyrrole that allows access to six different discrete states with directional control via the combined use of metal-based self-assembly and molecular recognition. Switching can be induced by the selective addition or removal of appropriately chosen ionic guests. No light or redox changes are required. The tunable nature of the system has been established through a combination of spectroscopic techniques and single crystal X-ray diffraction analyses. The findings illustrate a new approach to creating information-rich functional materials., Multistate molecular systems usually rely on external energy inputs to switch between states. Here, the authors show that a bispyridyl calixpyrrole system directed by only weak noncovalent interactions and metal coordination can access six discrete structural states, with directional and sequential control.

One-dimensional photonic crystals (PCs) are made of planar layers of different materials with periodic arrangement. Such PCs can support multiple surface waves at their interfaces with homogeneous materials as well as multiple waveguide modes guided by individual constituent layers. The numerical results comparing multiple surface plasmon-polariton (SPP) waves and waveguide modes guided by a metal and a PC with only two layers in each period indicated that the periodic nonhomogeneity and the waveguide modes guided by the individual layers in the PC engender the multiplicity of SPP waves. For smaller value of the period of the PC, the coupling of the individual layers in the PC near the metal/PC interface gives rise to new SPP waves but the coupling reduces as the period increases and waveguide modes dominate. The differentiation between the waveguide modes and the surface waves is necessary to fully exploit the promise of photonic crystals in integrated optics.

Energy profiles for the lowest lying triplet and singlet electronic pathways that link the reactants Zr + CH3CH3 with the products observed under matrix-isolation conditions were obtained from DFT and CASSCF-MRMP2 calculations. The insertion of the metal into the C-H bond of the organic molecule to yield the oxidative addition product is not favorable for any of the investigated channels. However, the inserted structure H-Zr-CH2CH3 can be obtained from two sequential reactions involving the radical species ZrH and CH2CH3. According to this scheme, a first reaction produces the radical fragments from the ground state of the reactants. Then, the radicals can recombine themselves in a second reaction to form the inserted species H-Zr-CH2CH3. As the triplet and singlet radical asymptotes ZrH + CH2CH3 that vary only in spin of the non-metallic fragment are degenerate, the rebounding of the radicals can occur through both multiplicity channels. It is shown that the low spin channel leads to the most stable structures of the dihydride ZrH2-(CH2)2 and the vinyl metal trihydride complexes ZrH3-CH=CH2 experimentally determined for this reaction under matrix-isolation conditions. The description attained for this interaction does not invoke interactions between the triplet and singlet electronic states emerging from the reactants, as proposed by other authors.

We estimate the thermalization time in two colliding shock waves holographic model of heavy-ion collisions. For this purpose we model the process by the Vaidya metric with a horizon defined by the trapped surface location. We consider two bottom-up AdS/QCD models that give, within the colliding shock waves approach, the dependence of multiplicity on the energy compatible with RHIC and LHC results. One model is a bottom-up AdS/QCD confining model and the other is related to an anisotropic thermalization. We estimate the thermalization time and show that increasing the confining potential decreases the thermalization time as well as an anisotropy accelerates the thermalization.

In this paper, we are concerned with the existence, multiplicity and concentration of positive ground state solutions for the semilinear Schrodinger–Poisson system $$\left\{\begin{array}{ll}-\varepsilon^{2} \Delta u+a(x)u+\lambda\phi(x)u=b(x)f(u)+|u|^{4}u,&x\in\mathbb{R}^{3}, \\ -\varepsilon^{2} \Delta\phi=u^{2},\ u\in H^{1}(\mathbb{R}^{3}),&x\in\mathbb{R}^{3},\end{array}\right.$$ where $${\varepsilon > 0}$$ is a small parameter, f is a continuous, superlinear and subcritical nonlinearity, and $${\lambda\neq0}$$ is a real parameter. Suppose that a(x) has at least one global minimum and b(x) has at least one global maximum. We prove that there are two families of positive solutions for sufficiently small $${\varepsilon > 0}$$ , of which one is concentrating on the set of minimal points of a and the other on the sets of maximal points of b. Moreover, we obtain some sufficient conditions for the nonexistence of positive ground state solutions.

The investigation of prompt emission in fission is very important in understanding the fission process and to improve the quality of evaluated nuclear data required for new applications. In the last decade remarkable efforts were done for both the development of prompt emission models and the experimental investigation of the properties of fission fragments and the prompt neutrons and $\gamma$ -ray emission. The accurate experimental data concerning the prompt neutron multiplicity as a function of fragment mass and total kinetic energy for 252Cf(SF) and 235 (n, f) recently measured at JRC-Geel (as well as other various prompt emission data) allow a consistent and very detailed validation of the Point-by-Point (PbP) deterministic model of prompt emission. The PbP model results describe very well a large variety of experimental data starting from the multi-parametric matrices of prompt neutron multiplicity $\nu (A,TKE)$ and $\gamma$ -ray energy $E_{\gamma}(A,TKE)$ which validate the model itself, passing through different average prompt emission quantities as a function of A (e.g., $\nu(A)$ , $E_{\gamma}(A)$ , $\langle \varepsilon \rangle (A)$ etc.), as a function of TKE (e.g., $\nu (TKE)$ , $E_{\gamma}(TKE)$ ) up to the prompt neutron distribution $P (\nu)$ and the total average prompt neutron spectrum. The PbP model does not use free or adjustable parameters. To calculate the multi-parametric matrices it needs only data included in the reference input parameter library RIPL of IAEA. To provide average prompt emission quantities as a function of A, of TKE and total average quantities the multi-parametric matrices are averaged over reliable experimental fragment distributions. The PbP results are also in agreement with the results of the Monte Carlo prompt emission codes FIFRELIN, CGMF and FREYA. The good description of a large variety of experimental data proves the capability of the PbP model to be used in nuclear data evaluations and its reliability to predict prompt emission data for fissioning nuclei and incident energies for which the experimental information is completely missing. The PbP treatment can also provide input parameters of the improved Los Alamos model with non-equal residual temperature distributions recently reported by Madland and Kahler, especially for fissioning nuclei without any experimental information concerning the prompt emission.

We study the scattering on an ultra-low potential in zigzag graphene nanoribbon. Using a mathematical framework based on the continuous Dirac model and the augmented scattering matrix, we derive a condition for the existence of a trapped mode. We consider the threshold energies where the continuous spectrum changes its multiplicity and show that the trapped modes may appear for energies slightly less than a threshold and that its multiplicity does not exceeds one. We prove that trapped modes do not appear outside the threshold, provided the potential is sufficiently small. Funding Agencies|Russian Foundation of Basic Research [15-01-02175]

The transverse momentum distributions of the strange and double-strange hyperon resonances ([Formula: see text], [Formula: see text]) produced in p-Pb collisions at [Formula: see text] TeV were measured in the rapidity range [Formula: see text] for event classes corresponding to different charged-particle multiplicity densities, [Formula: see text]d[Formula: see text]/d[Formula: see text]. The mean transverse momentum values are presented as a function of [Formula: see text]d[Formula: see text]/d[Formula: see text], as well as a function of the particle masses and compared with previous results on hyperon production. The integrated yield ratios of excited to ground-state hyperons are constant as a function of [Formula: see text]d[Formula: see text]/d[Formula: see text]. The equivalent ratios to pions exhibit an increase with [Formula: see text]d[Formula: see text]/d[Formula: see text], depending on their strangeness content.