The newly synthesized element 117 and its alpha-decay chains are systematically investigated in the framework of the relativistic mean field theory with parameter sets NL-Z2 and TMA. The ground-state properties of the...The newly synthesized element 117 and its alpha-decay chains are systematically investigated in the framework of the relativistic mean field theory with parameter sets NL-Z2 and TMA. The ground-state properties of the superheavy nuclei on the alpha-decay chains of 294 117 and 293 117 are calculated. The experimental alpha-decay energies and ha Jr-lives of the two alpha-decay chains are reasonably reproduced by the model The detailed discussions on the binding energies, alpha-decay energies, half-lives, quadrupole deformations, potential energy curves, and single particle levels of the two alpha-decay chains are made.展开更多
In order to clarify the mechanism of optical transitions for cubic SrHfO_3, we have investigated the electronicstructure and optical properties of cubic SrHfO_3 using the plane-wave ultrasoft pseudopotential technique...In order to clarify the mechanism of optical transitions for cubic SrHfO_3, we have investigated the electronicstructure and optical properties of cubic SrHfO_3 using the plane-wave ultrasoft pseudopotential technique based on thefirst-principles density-functional theory (DFT).The ground-state properties, obtained by minimizing the total energy,are in favorable agreement with the previous work.From the band structure and charge densities as well as the theoryof crystal-field and molecular-orbital bonding, we have systematically studied how the optical transitions are affected bythe electronic structure and molecular orbitals.Our calculated complex dielectric function is in good agreement withthe experimental data and the optical transitions are in accord with the electronic structure.展开更多
The free-radical-based selective desulfurization of cysteine residue is an efficient protocol to achieve ligations at alanine sites in the synthesis of polypeptide and proteins. In this work, the mechanism of desulfur...The free-radical-based selective desulfurization of cysteine residue is an efficient protocol to achieve ligations at alanine sites in the synthesis of polypeptide and proteins. In this work, the mechanism of desulfurization process has been studied using the density functional theory methods. According to the calculation results, the desulfurization of the thiol group occurs via a three-steps mechanism： the abstraction of hydrogen atom on the thiol group with the radical initiator VA-044 （2,2＇-azobis[2-（2-imidazolin-2-yl）propane]dihydrochloride）, the removal of S atom under the reductant TCEP （tris（2-carboxyethyl）phosphine）, and the formation of RH molecule （with the regeneration of RS radical）. The second step （desulfurization step） is the rate-determining step, and the adduct t-BuSH facilitates the desulfurization of cysteine via benefiting the formation of the precursor of the desulfurization step.展开更多
A Nash group is said to be almost linear if it has a Nash representation with a finite kernel. Structures and basic properties of these groups are studied.
The ground state properties of Ds(Z=110) isotopes(N=151-195) are studied in the framework of the relativistic mean field(RMF) theory with the effective interaction NL-Z2.The pairing correlation is treated within the c...The ground state properties of Ds(Z=110) isotopes(N=151-195) are studied in the framework of the relativistic mean field(RMF) theory with the effective interaction NL-Z2.The pairing correlation is treated within the conventional BCS approximation.The calculated binding energies are consistent with the results from finite-range droplet model(FRDM) and Macroscopic-microscopic method(MMM).The quadrupole deformation,α-decay energy,α-decay half-live,charge radius,two-neutron separation energy and single-particle spectra are analyzed for Ds isotopes to find new characteristics of superheavy nuclei(SHN).Among the calculated results it is rather distinct that the isotopic shift appears evidently at neutron number N=184.展开更多
基金Supported by National Natural Science Foundation of China under Grant Nos. 10735010, 10975072, and 11035001, by 973 National Major State Basic Research and Development of China under Grant No. 2007CB815004 and 2010CB327803, CAS Knowledge Innovation Project under Grant No. KJCX2-SW-N02, and by Research Fund of Doctoral Point under Grant No. 20100091110028
文摘The newly synthesized element 117 and its alpha-decay chains are systematically investigated in the framework of the relativistic mean field theory with parameter sets NL-Z2 and TMA. The ground-state properties of the superheavy nuclei on the alpha-decay chains of 294 117 and 293 117 are calculated. The experimental alpha-decay energies and ha Jr-lives of the two alpha-decay chains are reasonably reproduced by the model The detailed discussions on the binding energies, alpha-decay energies, half-lives, quadrupole deformations, potential energy curves, and single particle levels of the two alpha-decay chains are made.
基金Supported by the National Natural Science Foundation of China under Grant No.50902110the National Aerospace Science Foundation of China under Grant No.2008ZF53058+3 种基金 the Specialized Research Foundation for Doctoral Program of Higher Education of China under Grant No.200806991032 the Doctorate Foundation of Northwestern Polytechnical University under Grant No.cx201005 the Northwestern Polytechnical University (NPU) Foundation for Fundamental Research under Grant No.NPU-FFR-W018108the 111 Project under Grant No.B08040
文摘In order to clarify the mechanism of optical transitions for cubic SrHfO_3, we have investigated the electronicstructure and optical properties of cubic SrHfO_3 using the plane-wave ultrasoft pseudopotential technique based on thefirst-principles density-functional theory (DFT).The ground-state properties, obtained by minimizing the total energy,are in favorable agreement with the previous work.From the band structure and charge densities as well as the theoryof crystal-field and molecular-orbital bonding, we have systematically studied how the optical transitions are affected bythe electronic structure and molecular orbitals.Our calculated complex dielectric function is in good agreement withthe experimental data and the optical transitions are in accord with the electronic structure.
基金This work was supported by the National Natural Science Foundation of China （No.21202006）, the Fundamental Research Funds for the Central Universities of Ministry of Education of China （No.FRF-TP- 14-015A2）, the Natural Science Foundation of Anhui Province （No.1308085QB38）, and the Supercomputer Centre of Shanghai.
文摘The free-radical-based selective desulfurization of cysteine residue is an efficient protocol to achieve ligations at alanine sites in the synthesis of polypeptide and proteins. In this work, the mechanism of desulfurization process has been studied using the density functional theory methods. According to the calculation results, the desulfurization of the thiol group occurs via a three-steps mechanism： the abstraction of hydrogen atom on the thiol group with the radical initiator VA-044 （2,2＇-azobis[2-（2-imidazolin-2-yl）propane]dihydrochloride）, the removal of S atom under the reductant TCEP （tris（2-carboxyethyl）phosphine）, and the formation of RH molecule （with the regeneration of RS radical）. The second step （desulfurization step） is the rate-determining step, and the adduct t-BuSH facilitates the desulfurization of cysteine via benefiting the formation of the precursor of the desulfurization step.
基金supported by the National Natural Science Foundation of China(Nos.11222101,11321101)
文摘A Nash group is said to be almost linear if it has a Nash representation with a finite kernel. Structures and basic properties of these groups are studied.
基金Supported by the National Natural Science Foundation of China under Grant Nos. 10875152,10775061,10825522,and 10975064,11105035,11075066,and 11175074the Fundamental Research Funds for the Central Universities under Grant No. lzujbky-2012-5
文摘The ground state properties of Ds(Z=110) isotopes(N=151-195) are studied in the framework of the relativistic mean field(RMF) theory with the effective interaction NL-Z2.The pairing correlation is treated within the conventional BCS approximation.The calculated binding energies are consistent with the results from finite-range droplet model(FRDM) and Macroscopic-microscopic method(MMM).The quadrupole deformation,α-decay energy,α-decay half-live,charge radius,two-neutron separation energy and single-particle spectra are analyzed for Ds isotopes to find new characteristics of superheavy nuclei(SHN).Among the calculated results it is rather distinct that the isotopic shift appears evidently at neutron number N=184.
