A photoionization cross section calculation ofMn^＋ is performed in the formalism of many-body perturbation theory for photon energies ranging from 48 eV to 56 eV. We consider excitations from the 3p, 3d, and 4s subsh...A photoionization cross section calculation ofMn^＋ is performed in the formalism of many-body perturbation theory for photon energies ranging from 48 eV to 56 eV. We consider excitations from the 3p, 3d, and 4s subshells. The effects of the strong 3p→ 3d and 3p→ 4s transitions are included as resonant contributions to the total cross sections. Good agreement with experiment is found.展开更多
In this article, we have performed B3LYP/6-31＋G（d） calculations of geometrical and reaction enthalpies of antioxidant mechanisms for ADPHT 1-4 （3-alkyl-4-phenylacetylamino-lH-1,2,4-triazol-5-ones） and its derivat...In this article, we have performed B3LYP/6-31＋G（d） calculations of geometrical and reaction enthalpies of antioxidant mechanisms for ADPHT 1-4 （3-alkyl-4-phenylacetylamino-lH-1,2,4-triazol-5-ones） and its derivatives： HAT （hydrogen atom transfer）, SET-PT （single electron transfer-proton transfer） and SPLET （sequential proton-loss electron transfer） were investigated in gas and solution-phases. Solvent contribution to enthalpies was computed employing integral equation formalism IEF-PCM （integral equation formalism method） method. It turned out that the lowest BDEs （bond dissociation energies） is obtained for C-H bonds due to captodative effect in various media. Results indicate that HAT mechanism represents the most anticipated process in gas-phase from thermodynamic point of view. But, the SPLET represents the thermodynamically preferred reaction pathway in solvents （2-propanol, acetonitrile, DMF （N,N-dimethylformamide） and water）. The authors showed that bond dissociation energies, IP （ionization potential） and PA （proton affinity） are sufficient to evaluate the thermodynamically preferred mechanism.展开更多
By selecting one unit in Junior English for China （JEC）, a textbook for middle school students in some regions in China, this paper aims at analyzing how the grammar feature： Existential There is instructed in term...By selecting one unit in Junior English for China （JEC）, a textbook for middle school students in some regions in China, this paper aims at analyzing how the grammar feature： Existential There is instructed in terms of form, meaning and use, while answering some questions raised by Parrott in his Grammar for English Language Teachers. A conclusion is then drawn with regard to its form-based instruction on basis of the analysis and discussions.展开更多
Modem analytical models for anti-monopoly laws are a core element of the application of those laws. Since the Anti-Monopoly Law of the People＇s Republic of China was promulgated in 2008, law enforcement and judicial ...Modem analytical models for anti-monopoly laws are a core element of the application of those laws. Since the Anti-Monopoly Law of the People＇s Republic of China was promulgated in 2008, law enforcement and judicial authorities have applied different analytical models, leading to divergent legal and regulatory outcomes as similar cases receive different verdicts. To select a suitable analytical model for China＇s Anti-Monopoly Law, we need to consider the possible contribution of both economic analysis and legal formalism and to learn from the mature systems and experience of foreign countries. It is also necessary to take into account such binding constraints as the current composition of China＇s anti-monopoly legal system, the ability of implementing agencies and the supply of economic analysis, in order to ensure complementarity between the analytical model chosen and the complexity of economic analysis and between the professionalism of implementing agencies and the cost of compliance for participants in economic activities. In terms of institutional design, the models should provide a considered explanation of the legislative aims of the law＇s provisions. It is necessary, therefore, to establish a processing model of behavioral classification that is based on China＇s national conditions, applies analytical models using normative comprehensive analysis, makes use of the distribution rule of burden of proof, improves supporting systems related to analytical models and enhances the ability of public authorities to implement the law.展开更多
GVW algorithm was given by Gao, Wang, and Volny in computing a Grobuer bases for ideal in a polynomial ring, which is much faster and more simple than F5. In this paper, the authors generalize GVW algorithm and presen...GVW algorithm was given by Gao, Wang, and Volny in computing a Grobuer bases for ideal in a polynomial ring, which is much faster and more simple than F5. In this paper, the authors generalize GVW algorithm and present an algorithm to compute a Grobner bases for ideal when the coefficient ring is a principal ideal domain. K展开更多
To simulate the nonlinear behavior of ferroelectric structures and devices under non-uniform electromechanical loadings,a domain-switching embedded electromechanical finite element method is developed in this paper.Fo...To simulate the nonlinear behavior of ferroelectric structures and devices under non-uniform electromechanical loadings,a domain-switching embedded electromechanical finite element method is developed in this paper.Following continuum assumption,the electromechanical behavior of each representative material point can be obtained by averaging the behavior of the local corresponding microstructure,e.g.42 domains used in this work.A new Double Gibbs free energy criterion for domain-switching is proposed to ensure the convergence and stability of the simulations on ferroelectrics under non-uniform field.Several computational examples are given to demonstrate that this nonlinear finite element method can yield reasonable and stable simulation results which can be used to explain some experimental results and assist the design of ferroelectric devices.展开更多
基金The project supported by the Research Fund for the Doctoral Program of Higher Education under Grant No. 2002610001 and the National Natural Science Foundation of China under Grant No. 60054402
文摘A photoionization cross section calculation ofMn^＋ is performed in the formalism of many-body perturbation theory for photon energies ranging from 48 eV to 56 eV. We consider excitations from the 3p, 3d, and 4s subshells. The effects of the strong 3p→ 3d and 3p→ 4s transitions are included as resonant contributions to the total cross sections. Good agreement with experiment is found.
文摘In this article, we have performed B3LYP/6-31＋G（d） calculations of geometrical and reaction enthalpies of antioxidant mechanisms for ADPHT 1-4 （3-alkyl-4-phenylacetylamino-lH-1,2,4-triazol-5-ones） and its derivatives： HAT （hydrogen atom transfer）, SET-PT （single electron transfer-proton transfer） and SPLET （sequential proton-loss electron transfer） were investigated in gas and solution-phases. Solvent contribution to enthalpies was computed employing integral equation formalism IEF-PCM （integral equation formalism method） method. It turned out that the lowest BDEs （bond dissociation energies） is obtained for C-H bonds due to captodative effect in various media. Results indicate that HAT mechanism represents the most anticipated process in gas-phase from thermodynamic point of view. But, the SPLET represents the thermodynamically preferred reaction pathway in solvents （2-propanol, acetonitrile, DMF （N,N-dimethylformamide） and water）. The authors showed that bond dissociation energies, IP （ionization potential） and PA （proton affinity） are sufficient to evaluate the thermodynamically preferred mechanism.
文摘By selecting one unit in Junior English for China （JEC）, a textbook for middle school students in some regions in China, this paper aims at analyzing how the grammar feature： Existential There is instructed in terms of form, meaning and use, while answering some questions raised by Parrott in his Grammar for English Language Teachers. A conclusion is then drawn with regard to its form-based instruction on basis of the analysis and discussions.
文摘Modem analytical models for anti-monopoly laws are a core element of the application of those laws. Since the Anti-Monopoly Law of the People＇s Republic of China was promulgated in 2008, law enforcement and judicial authorities have applied different analytical models, leading to divergent legal and regulatory outcomes as similar cases receive different verdicts. To select a suitable analytical model for China＇s Anti-Monopoly Law, we need to consider the possible contribution of both economic analysis and legal formalism and to learn from the mature systems and experience of foreign countries. It is also necessary to take into account such binding constraints as the current composition of China＇s anti-monopoly legal system, the ability of implementing agencies and the supply of economic analysis, in order to ensure complementarity between the analytical model chosen and the complexity of economic analysis and between the professionalism of implementing agencies and the cost of compliance for participants in economic activities. In terms of institutional design, the models should provide a considered explanation of the legislative aims of the law＇s provisions. It is necessary, therefore, to establish a processing model of behavioral classification that is based on China＇s national conditions, applies analytical models using normative comprehensive analysis, makes use of the distribution rule of burden of proof, improves supporting systems related to analytical models and enhances the ability of public authorities to implement the law.
基金supported by the National Natural Science Foundation of China under Grant Nos.11071062,11271208Scientific Research Fund of Hunan Province Education Department under Grant Nos.10A033,12C0130
文摘GVW algorithm was given by Gao, Wang, and Volny in computing a Grobuer bases for ideal in a polynomial ring, which is much faster and more simple than F5. In this paper, the authors generalize GVW algorithm and present an algorithm to compute a Grobner bases for ideal when the coefficient ring is a principal ideal domain. K
基金supported by the National Natural Science Foundation of China(Grant Nos. 10702034,10732050,90816006 and 10820101048)the National Basic Research Program of China(Grant Nos.2007CB936803 and 2010CB832701)
文摘To simulate the nonlinear behavior of ferroelectric structures and devices under non-uniform electromechanical loadings,a domain-switching embedded electromechanical finite element method is developed in this paper.Following continuum assumption,the electromechanical behavior of each representative material point can be obtained by averaging the behavior of the local corresponding microstructure,e.g.42 domains used in this work.A new Double Gibbs free energy criterion for domain-switching is proposed to ensure the convergence and stability of the simulations on ferroelectrics under non-uniform field.Several computational examples are given to demonstrate that this nonlinear finite element method can yield reasonable and stable simulation results which can be used to explain some experimental results and assist the design of ferroelectric devices.
