The Analytical Potential Energy Function of NH Radical Molecule in External Electric Field

The geometric structures of an Nit radical in different external electric fields are optimized by using the density functional B3P86/cc-PVSZ method, and the bond lengths, dipole moments, vibration frequencies and IR spectrum are obtained. The potential energy curves are gained by the CCSD （T） method with the same basis set. These results indicate that the physical property parameters and potential energy curves may change with the external electric field, especially in the reverse direction electric field. The potential energy function of zero field is fitted by the Morse potential, and the fitting parameters are in good accordance with the experimental data. The potential energy functions of different external electric fields are fitted adopting the constructed potential model. The fitted critical dissociation electric parameters are shown to be consistent with the numerical calculation, and the relative errors are only 0.27% and 6.61%, hence the constructed model is reliable and accurate. The present results provide an important reference for further study of the molecular spectrum, dynamics and molecular cooling with Stark effect.

Molecular properties and potential energy function model of BH under external electric field

Using the density functional B3P86/cc-PV5Z method, the geometric structure of BH molecule under different external electric fields is optimized, and the bond lengths, dipole moments, vibration frequencies, and other physical properties parameters are obtained. On the basis of setting appropriate parameters, scanning single point energies are obtained by the same method and the potential energy curves under different external fields are also obtained. These results show that the physical property parameters and potential energy curves may change with external electric field, especially in the case of reverse direction electric field. The potential energy function without external electric field is fitted by Morse potential, and the fitting parameters are obtained which are in good agreement with experimental values. In order to obtain the critical dissociation electric parameter, the dipole approximation is adopted to construct a potential model fitting the corresponding potential energy curve of the external electric field. It is found that the fitted critical dissociation electric parameter is consistent with numerical calculation, so that the constructed model is reliable and accurate. These results will provide important theoretical and experimental reference for further studying the molecular spectrum, dynamics, and molecular cooling with Stark effect.

Structures, stabilities and magnetic moment of small copper-nickel clusters

This paper obtains the lowest-energy geometric structures and the electronic and magnetic properties of small CuNiN clusters by using all-electron density functional theory. The calculated results reveal that the Cu atom prefers to occupy the apical site when N ≤ 9 and for the clusters with N = 10, the Cu atom starts to encapsulate in the cage. The CuNi7 and CuNi9 are magic clusters. The magnetism correlates closely with the symmetry of the clusters. For these clusters, the charge tends to transfer from the nickel atoms to the copper atoms. It finds that the doping of Cu atom decreases the stability of pure NiN clusters.

Absorption Spectrum Studies on the RDX Crystals with Different Granularity in Terahertz Frequency Range

The absorption spectrum of the cyclotrime-thylenetrinitramine （RDX） with four different particle sizes are measured in the frequency range from 0.1THz to 2.5THz by using the terahertz time-domain spectroscopy （THz-TDS）, and the characteristic absorption peaks are acquired. All the samples are measured in a loose condition, which is very close to the real using environment of the RDX. The results show that the four kinds of samples have similar absorption peaks around the frequency of 0.82THz, 1.05 THz, 1.30THz, 1.46THz, 1.65THz, and 1.95THz. The sample with a large particle size obtains more peaks than the small one, while the peaks obtained from the sample with a small size are more protrudent. The reasons for these differences can be the refraction, scattering, and attenuation of the terahertz wave when it passes through the crystal samples. The theoretical terahertz spectrum of RDX was simulated by using density functional calculations, in which, the Becke ＆amp; Perdew-Wang＇s functional is used in a double numerical plus polarization method （BP/DNP）. Good agreements between the experimental and computed results show that the three peaks located in the frequency of 1.30THz, 1.48THz, and 1.96THz are caused respectively by the twisting of three-nitrogen heterocyclic, the symmetrical oscillations of the double nitro groups, and the oscillations of a single nitro group.

Functional DNA Materials Controlled by Surrounding Conditions

1 Results Addressable, controllable, and switchable supramolecular devices can provide keys to regulate the structure and function of nanomaterials. From this viewpoint, oligonucleotides are promising supramolecular materials because their assembly is addressable and they can be programmed. The G-quadruplexes of the oligonucleotide possess at least two important aspects: functions in vivo and applications in vitro. In addition, it is demonstrated that the G-quadruplex is promising for nanomolecular mach...

Tumor suppressor p53 functions as an essential antiviral molecule against Japanese encephalitis virus

Japanese encephalitis virus （jEV） is a mosquito-borne virus of the family Flaviviridae. It is the causative agent of Japanese encephalitis with approximately 50,000 infection cases and 10,000 fatal cases annually in Asia （Erlanger et al., 2009）. Although liveattenuated JEV vaccine has been developed and used for human and pig vaccination, JE occurs epidemically or sporadically in some developing countries or even in vaccinated areas （Solomon, 2006）. Host resistance factors play an important role in the outcome of viral infection.

New function of an old molecule——VCAM1 guides neural stem cells from proliferation to quiescence

Subject Code:C12With the support by the National Natural Science Foundation of China,the group led by Prof.Shen Qin(沈沁)from the Center for Stem Cell Biology and Regenerative Medicine,School of Medicine,and the IDG/McGovern Institute for Brain Research at Tsinghua University,reported a newly discovered