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One-electron oxidation of adenine (A) leads initially to the formation of adenine radical cation (A•+). Subsequent deprotonation of A•+ can provoke deoxyribonucleic acid (DNA) damage, which further causes senescence, cancer formation, and even cell death. However, compared with considerable reports on A•+ reactions in free deoxyadenosine (dA) and duplex DNA, studies in non-B-form DNA that play critical biological roles are rare at present. It is thus of vital importance to explore non-B-form DNA, among which the triplex is an emerging topic. Herein, we investigate the deprotonation behavior of A•+ in the TAT triplex with continuous A bases by time-resolved laser flash photolysis. The rate constants for the one-oxidation of triplex 8.4 × 108 M−1 s−1 and A•+ deprotonation 1.3 × 107 s−1 are obtained. The kinetic isotope effect of A•+ deprotonation in the TAT triplex is 1.8, which is characteristic of a direct release of the proton into the solvent similar to free base dA. It is thus elucidated that the A•+ proton bound with the third strand is most likely to be released into the solvent because of the weaker Hoogsteen H-bonding interaction and the presence of the highly mobile hydration waters within the third strand. Additionally, it is confirmed through Fourier transform infrared spectroscopy that the deprotonation of A•+ results in the dissociation of the third strand and disruption of the secondary structure of the triplex. These results provide valuable kinetic data and in-depth mechanistic insights for understanding the adenine oxidative DNA damage in the triplex.One-electron oxidation of adenine (A) leads initially to the formation of adenine radical cation (A•+). Subsequent deprotonation of A•+ can provoke deoxyribonucleic acid (DNA) damage, which further causes senescence, cancer formation, and even cell death. However, compared with considerable reports on A•+ reactions in free deoxyadenosine (dA) and duplex DNA, studies in non-B-form DNA that play critical biological roles are rare at present. It is thus of vital importance to explore non-B-form DNA, among which the triplex is an emerging topic. Herein, we investigate the deprotonation behavior of A•+ in the TAT triplex with continuous A bases by time-resolved laser flash photolysis. The rate constants for the one-oxidation of triplex 8.4 × 108 M−1 s−1 and A•+ deprotonation 1.3 × 107 s−1 are obtained. The kinetic isotope effect of A•+ deprotonation in the TAT triplex is 1.8, which is characteristic of a direct release of the proton into the solvent similar to free base dA. It is thus elucidated that the A•+ p...

Abstract A simple geometry is used to compare several of the available Monte Carlo software codes for radiation transport. EGSnrc, Geant4 and MCNP5 are all used to calculate the photon fluence produced from electrons incident on a copper target. Four energies for the isotropic point source are chosen to simulate the average and maximum emission energies of 32 P and 90 Y: (0.7, 1.71) MeV and (0.93, 2.28) MeV, respectively. The energy deposition in the copper target, the electron current at the target and the computational efficiency are also calculated. EGSnrc is found to be the only self-consistent code when comparing results calculated using the default transport parameters of the condensed history mode with those calculated in the single scattering mode.

An exact estimation of probability moments is the base for several essential concepts, such as the multifractals, the Tsallis entropy, and the transfer entropy. By means of approximation theory we propose a new method called factorial-moment-based estimation of probability moments. Theoretical prediction and computational results show that it can provide us an unbiased estimation of the probability moments of continuous order. Calculations on probability redistribution model verify that it can extract exactly multifractal behaviors from several hundred recordings. Its powerfulness in monitoring evolution of scaling behaviors is exemplified by two empirical cases, i.e., the gait time series for fast, normal, and slow trials of a healthy volunteer, and the closing price series for Shanghai stock market. By using short time series with several hundred lengths, a comparison with the well-established tools displays significant advantages of its performance over the other methods. The factorial-moment-based estimation can evaluate correctly the scaling behaviors in a scale range about three generations wider than the multifractal detrended fluctuation analysis and the basic estimation. The estimation of partition function given by the wavelet transform modulus maxima has unacceptable fluctuations. Besides the scaling invariance focused in the present paper, the proposed factorial moment of continuous order can find its various uses, such as finding nonextensive behaviors of a complex system and reconstructing the causality relationship network between elements of a complex system.

We study the problem of approximating the partition function of the ferromagnetic Ising model in graphs and hypergraphs. Our first result is a deterministic approximation scheme (an FPTAS) for the partition function in bounded degree graphs that is valid over the entire range of parameters $\beta$ (the interaction) and $\lambda$ (the external field), except for the case $\vert{\lambda}\vert=1$ (the "zero-field" case). A randomized algorithm (FPRAS) for all graphs, and all $\beta,\lambda$, has long been known. Unlike most other deterministic approximation algorithms for problems in statistical physics and counting, our algorithm does not rely on the "decay of correlations" property. Rather, we exploit and extend machinery developed recently by Barvinok, and Patel and Regts, based on the location of the complex zeros of the partition function, which can be seen as an algorithmic realization of the classical Lee-Yang approach to phase transitions. Our approach extends to the more general setting of the Ising model on hypergraphs of bounded degree and edge size, where no previous algorithms (even randomized) were known for a wide range of parameters. In order to achieve this extension, we establish a tight version of the Lee-Yang theorem for the Ising model on hypergraphs, improving a classical result of Suzuki and Fisher. Comment: clarified presentation of combinatorial arguments, added new results on optimality of univariate Lee-Yang theorems

We present a theoretical model, experimentally validated, characterizing the noise when partial spatial coherence illumination is used in digital holographic microscopy. Both defocusing distance of the noise-generating field and spatial coherence of light are considered.

Abstract Modeling the physical conditions of interstellar medium requires knowledge of accurate rate coefficients for collisional excitation of molecules by the abundant chemical species like He and H2. The present paper aims to study transitions in the low rotational levels in the ground vibrational state of CN+(X 1Σ+) by collisions with helium atoms. We computed ab initio two-dimensional (rigid-rotor) potential energy surface for the He-CN+ van der Waals collision complex using multi-reference configuration interaction method employing augmented correlation consistent polarized valence quadruple-ζ basis set. The bound-states of the van der Waals complex are obtained by coupled channel approach. The state-to-state rotational excitation cross sections are computed by exact close-coupling quantum mechanical formalism up to center of mass collision energy of 2000 cm−1. The corresponding rate coefficients are obtained up to 300 K temperature.

Abstract In this paper we report the resistivity and neutron scattering experiments on Nd3Co4Sn13. These results indicate that Nd3Co4Sn13 undergoes a structural distortion from a high-temperature primitive cubic unit cell to an I-centered superstructure and a concomitant doubling of the lattice constant. The P m -3 n structure of Yb3Rh4Sn13 describes well the neutron powder diffraction pattern collected at room temperature, but failed to fit the low–temperature profiles due to the presence of (h/2 k/2 l)-type diffraction peaks. Single crystal elastic neutron scattering performed in the [h h l] scattering plane shows the lattice distortion with mean field character at 124 (2) K as the temperature is lowered. Besides, three I-centered space groups are excluded by the single crystal diffraction work, including I -4 3 d symmetry which is observed in other R3T4Sn13 compounds.

Using an empirical pseudopotential description of electron states and an adiabatic bond charge model for phonon states in bulk silicon, we theoretically investigate two-photon indirect optical injection of carriers and spins and two-color coherent control of the motion of the injected carriers and spins. For two-photon indirect carrier and spin injection, we identify the selection rules of band edge transitions, the injection in each conduction band valley, and the injection from each phonon branch at 4 K and 300 K. At 4 K, the TA phonon-assisted transitions dominate the injection at low photon energies, and the TO phonon-assisted at high photon energies. At 300 K, the former dominates at all photon energies of interest. The carrier injection shows anisotropy and linear-circular dichroism with respect to light propagation direction. For light propagating along the $<001>$ direction, the carrier injection exhibits valley anisotropy, and the injection into the $Z$ conduction band valley is larger than that into the $X/Y$ valleys. For $��^-$ light propagating along the $<001>$ ($<111>$) direction, the degree of spin polarization gives a maximum value about 20% (6%) at 4 K and -10% (20%) at 300 K, and at both temperature shows abundant structure near the injection edges due to contributions from different phonon branches. Forthe two-color coherent current injection with an incident optical field composed of a fundamental frequency and its second harmonic, the response tensors of the electron (hole) charge and spin currents are calculated at 4 K and 300 K. We show the current control for three different polarization scenarios. The spectral dependence of the maximum swarm velocity shows that the direction of charge current reverses under increase in photon energy. 15 pages and 14 figures

We report measurements of energy-dependent attosecond photoionization delays between the two outer-most valence shells of N$_2$O and H$_2$O. The combination of single-shot signal referencing with the use of different metal foils to filter the attosecond pulse train enables us to extract delays from congested spectra. Remarkably large delays up to 160 as are observed in N$_2$O, whereas the delays in H$_2$O are all smaller than 50 as in the photon-energy range of 20-40 eV. These results are interpreted by developing a theory of molecular photoionization delays. The long delays measured in N$_2$O are shown to reflect the population of molecular shape resonances that trap the photoelectron for a duration of up to $\sim$110 as. The unstructured continua of H$_2$O result in much smaller delays at the same photon energies. Our experimental and theoretical methods make the study of molecular attosecond photoionization dynamics accessible. 5 pages, 3 figures, accepted in Phys. Rev. Lett