人力资源价值计量的研究

本文在对国内外人力资源价值计量现状分析的基础上 ,对人力资源价值计量的构思和模式构建 ;对人力资源价值计量的方法 ;对人力资源价值计量的成果作了系统的论述 ,为人力资源研究开创新的思路 ,提供给有关研究者参考。

齿轮耦合的转子-轴承系统非线性动力特性的研究

在考虑齿轮时变啮合刚度、齿侧间隙、脱齿、挤齿及齿背接触 等因素的情况下，建立了齿轮耦合的转子—滑动轴承系统的多自由度动力学模型。用数值方 法研究了该系统的质量不平衡响应，结果发现，由于齿轮时变啮合刚度的影响，随着转速的 增加，系统动力学响应首先由周期运动向准周期运动变化，当转速超过某一值时，系统的响应将由准周期运动发展为混沌运动；由于混沌运动，转子将沿齿轮中心线方向产生很大的变 形，脱齿、齿背接触及挤齿现象也将发生，可能导致系统产生破坏。

汉语的介词与日语格助词之比较——以“从”和“から”为例

本文主要从语义功能角度，结合“从”与“ガり”各自的句法功能，探明两者的异同。

Ab initio molecular dynamics simulation reveals the influence of entropy effect on Co@BEA zeolite-catalyzed dehydrogenation of ethane

The C–H bond activation in alkane dehydrogenation reactions is a key step in determining the reaction rate.To understand the impact of entropy,we performed ab initio static and molecular dynamics free energy simulations of ethane dehydrogenation over Co@BEA zeolite at different temperatures.AIMD simulations showed that a sharp decrease in free energy barrier as temperature increased.Our analysis of the temperature dependence of activation free energies uncovered an unusual entropic effect accompanying the reaction.The unique spatial structures around the Co active site at different temperatures influenced both the extent of charge transfer in the transition state and the arrangement of 3d orbital energy levels.We provided explanations consistent with the principles of thermodynamics and statistical physics.The insights gained at the atomic level have offered a fresh interpretation of the intricate long-range interplay between local chemical reactions and extensive chemical environments.

Mediating role of inner strength in the relationship between medication literacy and medication adherence among kidney transplant patients

Objective:Compared with long-term renal replacement therapy,kidney transplantation is the ideal treatment for end-stage renal disease(ESRD),significantly extending patient life and improving quality of life.Kidney transplant patients need to adhere to lifelong immunosuppressive medication regimens,but their medication adherence is generally poor compared with other organ transplant recipients.Medication adherence is closely related to medication literacy and psychological status,yet related studies are limited.This study aims to investigate the current status of medication adherence,inner strength,and medication literacy in kidney transplant patients,analyze the relationships among these 3 factors,and explore the mediating role of inner strength in the relationship between medication literacy and medication adherence.Methods:A cross-sectional survey was conducted from March to October 2023 involving 421 patients aged≥18 years who visited kidney transplantation outpatient clinics at 4 tertiary hospitals in Hunan Province.The inner strength,medication literacy,and medication adherence of kidney transplant patients were investigated using the Inner Strength Scale(ISS),the Chinese version of the Medication Literacy Assessment in Spanish and English(MedLitRxSE),and the Chinese version of the Morisky Medication Adherence Scale-8(C-MMAS-8),respectively.Univariate analysis was performed to examine the effects of demographic and clinical data on medication adherence.Correlation analysis was conducted to explore the relationships among medication literacy,medication adherence,and inner strength.Significant variables from univariate and correlation analyses were further analyzed using multiple linear regression,and the mediating effect of inner strength was explored.Results:Among the 421 questionnaires collected,408 were valid,with an effective rate of 96.91%.The scores of C-MMAS-8,MedLitRxSE,and ISS were 6.64±1.16,100.63±14.67,and 8.47±4.03,respectively.Among the 408 patients,only 86(21.08%)patients had a high level of medication adherence,whereas 230(56.37%)patients had a medium level of medication adherence,and 92(22.55%)patients had poor medication adherence.Univariate analysis indicated that the kidney transplant patients’age,marital status,education levels,years since their kidney transplant operation,number of hospitalizations after the kidney transplant,and adverse drug reactions showed significant differences in medication adherence(all P<0.05).Correlation analysis showed that inner strength positively correlated with both medication literacy(r=0.183,P<0.001)and medication adherence(r=0.201,P<0.001).Additionally,there was a positive correlation between medication adherence and medication literacy(r=0.236,P<0.001).Inner strength accounted for 13.22%of the total effect in the mediating role between medication literacy and medication adherence.Conclusion:The level of medication adherence among kidney transplant patients needs improvement,and targeted intervention measures are essential.Inner strength mediates the relationship between medication literacy and medication adherence in these patients.Healthcare professionals should focus on enhancing medication literacy and supporting patients’inner strength to improve medication adherence.

Ab initio Study of Anharmonic Force Field and Spectroscopic Constants for Germanium Dichloride

Ab initio study of the equilibrium structure, spectroscopy constants, and anharmonic force field for several isotopomers of germanium dichloride （70GeCl2, 72GECl2, and 76GeCl2） have been carried out at the MP2 and CCSD（T） levels of theory using cc-pVTZ basis set. The cal- culated geometries, rotational constants, vibration-rotation interaction constants, harmonic frequencies, anharmonic constants, quartic and sextic centrifugal distortion constants, cubic and quartic force constants are compared with experimental data. For small mass differences of the Ge isotopes, the isotopic effects for germanium dichloride are much weaker. The agreements are satisfactory for these two methods, but the deviations of CCSD（T） results are slightly larger than that of MP2, because of CCSD（T）＇s inadequate treatment of electron correlation in hypervalent Cl atom.

Ab initio Predictions of Structural and Thermodynamic Properties of Zr2AIC Under High Pressure and High Temperature

The structural and thermodynamic properties of Zr2A1C at high pressure and high temper- ature are investigated by first principles density functional theory method. The calculated lattice parameters of Zr2A1C are in good agreement with the available theoretical data. The pressure dependences of the elastic constants, bulk modulus, shear modulus, Young＇s mod- ulus, and Vickers hardness of Zr2A1C are successfully obtained. The elastic anisotropy is examined through the computation of the direction dependence of Young＇s modulus. By using the quasiharmonic Debye model, the thermodynamic properties including the Debye temperature, heat capacity, volume thermal expansion coefficient, and Griineisen parameter at high pressure and temperature are predicted for the first time.

Tunable activity of electrocatalytic CO dimerization on strained Cu surfaces:Insights from ab initio molecular dynamics simulations

Controlling catalytic activities through surface strain engineering remains a hot topic in electrocatalysis studies.Herein,ab initio molecular dynamics(AIMD)simulation associated with free energy sampling technology were performed to study the energetics of the key step of producing C2 products in electrocatalytic reduction of CO or CO_(2),i.e.CO dimerization,on strained Cu(100)with an explicit aqueous solvent model.It is worth mentioning that when compressive strain reaches a certain extent,the surface of Cu(100)will undergo reconstruction.We showed that,from tensile to compressive strain,the free energy barrier of CO dimerization decreased,suggesting that the activity of CO dimerization increases.It was also found that some of the reconstructed surfaces showing the lowest free energy barriers but might be less stable can be stabilized in the presence of adsorbed O or CO.Upon detailed quantitative analysis on the charges of surface Cu atoms,we found that the free energy barriers were strongly correlated with the charge of Cu atoms where the OCCO intermediate adsorbs.When the surfaces structures of Cu(100)were altered under compressive strain,the electronic structure of surface Cu atoms was monitored and thus the activity of electrocatalytic CO dimerization can be tuned.

Unexpected Chemistry from the Homogeneous Thermal Decomposition of Acetylene:An ab initio Study

The formation of the aromatic ring during the formation of polycyclic aromatic hydrocarbons (PAHs) remains controversial and the experimental evidence is still lacking. Moreover, the formation mechanism of benzene from acetylene in the gas phase has also puzzled organic chemists for decades. Here, ab initio molecular dynamics simulations and electronic structure calculations provide compelling evidence for an unexpected competitive reaction pathway in which the aromatic ring is formed through successive additions of vinylidene. Moreover, no collisions cause bond dissociation of the acetylene molecule during the formation of benzene in this work. This study reveals the key role for the vinylidene carbene and determines the lifetime of vinylidene.

Dehydroxylation of Glycerol on Pt Surfaces:Ab Initio Molecular Dynamics Study

Glycerol is an important raw material in the chemical industry,and dehydroxylation of glycerol would produce 1,2-propanediol and 1,3-propanediol.Here we studied glycerol dehydroxylation with ab initio molecular dynamics simulations on Pt(111)and Pt(211)surfaces at 453 K.The free energies obtained on Pt show that dehydroxylation is more likely to occur at the terminal carbon than the central carbon,and 1,2-propanediol would be produced preferentially,which is consistent with the selectivity observed experimentally.We found a linear relationship between the free energy barrier and the difference of average distances between O atoms at the initial state and transition state.Although a high correlation between the stability of gaseous glycerol and the number of formed hydrogen bonds is determined from density functional theory calculations,the hydrogen bonds formed within surface structures play a negligible role in determining the free energy barriers of dehydroxylation.

Theoretical Study of 1,3-Dipolar Cycloaddition of Hydrazoic Acid to Substituted Ynamines

The 1,3-dipolar cycloaddition reactions of various substituted ynamines with hydrazoic acid were theoretically investigated with the high-accuracy CBS-QB3 method. Two regioisomers, 4-amine, and 5-amine substituted adducts, were obtained, with the former as the preferred yield. This regioselectivity is rationalized by the frontier molecular orbital theory. The reactivity and synchronicity are enhanced with the increase of the electron-withdrawing character of the substitute on ynamine fragment. The calculations also show that the effect of solvent increases the activation energy, and the reaction becomes even harder in polar solvent.

Density functional investigation on structural and electronic properties of small bimetallic Pb_(n)Ag_(n)(n=2–12)clusters

Structural and electronic properties of PbnAgn(n=2–12)clusters were investigated by density functional theory with generalized gradient approximation at BLYP level in DMol3 program package.The optimized bimetallic PbnAgn(n=2–12)clusters were viewed as the initial structures,then,those were calculated by ab initio molecular dynamics(AIMD)to search possible global minimum energy structures of PbnAgn clusters,finally,the ground state structures of PbnAgn(n=2–12)clusters were achieved.According to the structural evolution of lowest energy structures,Ag atoms prefer gather in the central sites while Pb atoms prefer external positions in PbnAgn(n=2–12)clusters,which is in excellent agreement with experimental results from literature and the application in metallurgy.The average binding energies,HOMO-LUMO gaps,vertical ionization potentials,vertical electron affinities,chemical hardnessη,HOMO orbits,LUMO orbits and density of states of PbnAgn(n=2–12)clusters were calculated.The results indicate that the values of HOMO-LUMO gaps,vertical ionization potentials,vertical electron affinities and chemical hardnessηshow obvious odd-even oscillations when n≤5,PbnAgn(n=2–12)clusters become less chemically stable and show insulator-to-metal transition with the variation of cluster size n,PbnAgn(n≥9)cluster are good candidates to study the properties of PbAg alloys.Those can be well explained by the density of states(DOS)distributions of Pb atoms and Ag atoms between–0.5 Ha and 0.25 Ha in PbnAgn(n=2–12)clusters.

Hydrogen Promoted Decomposition of Ammonium Dinitramide:an ab initio Molecular Dynamics Study

Thermal decomposition of a famous high oxidizer arnrnoniurn dinitrarnide （ADN） under high temperatures （2000 and 3000 K） was studied by using the ab initio molecular dynamics method. Two different ternperature-dependent initial decomposition mechanisms were observed in the unirnolecular decomposition of ADN, which were the intrarnolecular hydrogen transfer and N-NO2 cleavage in N（NO2） . They were competitive at 2000 K, whereas the forrner one was predominant at 3000 K. As for the rnultimolecular decomposition of ADN, four different initial decomposition reactions that were also ternperature-dependent were observed. Apart from the aforernentioned rnechanisrns, another two new reactions were the interrnolecular hydrogen transfer and direct N-H cleavage in NH4＋. At the temperature of 2000 K, the N-NO2 cleavage competed with the rest three hydrogen-related decomposition reactions, while the direct N-H cleavage in NH4＋ was predominant at 3000 K. After the initial decomposition, it was found that the temperature increase could facilitate the decomposition of ADN, and would not change the key decomposition events. ADN decomposed into small molecules by hydrogen-prornoted simple, fast and direct chemical bonds cleavage without forrning any large intermediates that rnay impede the decomposition. The main decomposition products at 2000 and 3000 K were the same, which were NH3, NO2, NO, N2O, N2, H2O, and HNO2.

Molecular Dynamics Insights into Electron-Catalyzed Dissociation Repair of Cyclobutane Pyrimidine Dimer

Excess electrons are not only an important source of radiation damage,but also participate in the repair process of radiation damage such as cyclobutane pyrimidine dimer(CPD).Using ab initio molecular dynamics(AIMD)simulations,we reproduce the single excess electron stepwise catalytic CPD dissociation process in detail with an emphasis on the energy levels and molecular structure details associated with excess electrons.On the basis of the AIMD simulations on the CPD aqueous solution with two vertically added excess electrons,we exclude the early-proposed[2+2]-like concerted synchronous dissociation mechanism,and analyze the difference between the symmetry of the actual reaction and the symmetry of the frontier molecular orbitals which deeply impact the mechanism.Importantly,we propose a new model of the stepwise electron-catalyzed dissociation mechanism that conforms to the reality.This work not only provides dynamics insights into the excess electron catalyzed dissociation mechanism,but also reveals different roles of two excess electrons in two bond-cleavage steps(promoting versus inhibiting).

Ab initio Molecular Dynamics Study of Adsorption of Hydroxyl Groups on Graphene Surface

Reduced graphene oxide is the precursor to produce graphene in a large scale;however,to date,there has been no consensus on the electronic structure of reduced graphene oxide.In this study,we carried out an ab initio molecular dynamics simulation to investigate the adsorption process of hydroxyl groups on graphene surface.During the adsorption process,the OH group needs to firstly pass through a physical adsorption complex with the OH above the bridge site of two carbon atoms,next to surmount a transition state,then to be adsorbed at the atop site of a carbon atom.With a 5×5 graphene surface,up to 6 hydroxyl groups can be adsorbed on the graphene surface,indicating the concentration coverage of the hydroxyl groups on graphene surface is about 12%.The simulation results show that the negative adsorption energy increases linearly as the number of adsorbed hydroxyl groups increases,and the band gap also increases linearly with the number of adsorbed hydroxyl groups.

Quasi-classical Trajectory Study of F-I-H20→HF-I-OH Reaction： Influence of Barrier Height, Reactant Rotational Excitation, and Isotopic Substitution

The reaction dynamics of the F＋H20/D20→HF/DF＋OH/OD are investigated on an accurate potential energy surface （PES） using a quasi-classical trajectory method. For both isotopomers, the hydrogen/deuterium abstraction reaction is dominated by a direct rebound mechanism over a very low ＂reactant-like＂ barrier, which leads to a vibrationally hot HF/DF product with an internally cold OH/OD companion. It is shown that the lowered reaction barrier on this PES, as suggested by high-level ab initio calculations, leads to a much better agreement with the experimental reaction cross section, but has little impact on the product state distributions and mode selectivity. Our results further indicate that rotational excitation of the H20 reactant leads to significant enhancement of the reactivity, suggesting a strong coupling with the reaction coordinate.

Devising an Organized Procedure for Effective Risk Management in Independent Water and Power Plant Projects in Saudi Arabia

Worldwide countries are striving to meet demands for water and power, which have been estimated as likely to increase at a rate of 7% per annum over the coming decade. Water and power plant projects following the IWPP （independent water and power plant） approach have typically involved a plethora of risks. Since about 75% of the IWPP projects in SA （Sandi Arabia） have failed to meet specified objectives, effective RM （risk management） implementation is key to the success of any public and private project. Practitioners have related their experience about RM in IWPP projects in SA through semi-structured interviews, and analyzed these through the grounded theory approach to identify the elements leading to ineffectiveness when implementing RM in IWPP projects in SA. This study gathers and collates data to present findings in a propositional diagram that is fully grounded, based on practitioners＇ experiences that extend to the ineffectiveness of implementing RM in water and power projects, specifically in IWPP projects in SA. Findings indicate that IWPP parties have implemented RM in an informal way. In addition, there is a general lack of RM knowledge in the SA water and power industry. The paper concludes with an emergent diagram illustrating major phenomena, categories and subcategories affecting the implementation of RM in IWPP projects in SA.

Solvation structure and dynamics of Li and LiO_(2)and their transformation in non-aqueous organic electrolyte solvents from first-principles simulations

Density functional theory calculations together with ab initio molecular dynamics(AIMD)simulations have been used to study the solvation,diffusion and transformation of Li^(+)and LiO_(2)upon O_(2)reduction in three organic electrolytes.These processes are critical for the performance of Li-air batteries.Apart from studying the structure of the solvation shells in detail,AIMD simulations have been used to derive the diffusivity and together with the Blue Moon ensemble approach to explore LiO_(2)formation from Li^(+)and O_(2)−and the subsequent disproportionation of 2LiO_(2)into Li_(2)O_(2)+O_(2).By comparing the results of the simulations to gas phase calculations,the impact of electrolytes on these reactions is assessed which turns out to be more pronounced for the ionic species involved in these reactions.

Selectivity of Parvalbumin B Protein Binding to Ca^(2+) and Mg^(2+) at an Ab Initio QM/MM Level Using the Reference-Potential Method

Ion selectivity in protein binding sites is of great significance to biological functions.Although additive force fields have been successfully applied to various protein-related studies,it is difficult to well capture the subtle metal-protein interaction for the prediction of ion selectivity,due to the remarkable polarization and charge transfer effect between the metals and the surrounding residues.Quantum mechanics-based methods are well-suited for dealing with these systems,but they are too costly to apply in a direct manner.In this work,the reference-potential method(RPM)was used to measure the selectivity for calcium and magnesium cations in the binding pocket of parvalbumin B protein by calculating the free energy change associated with this substitution reaction at an ab initio quantum mechanics/molecular mechanics(QM/MM)level.The alchemical transformations were performed at the molecular mechanics level,and the relative binding free energy was then corrected to the QM/MM level via thermodynamic perturbation.In this way,the free energy change at the QM/MM level for the substitution reaction was obtained without running the QM/MM simulations,thus remarkably enhancing the efficiency.In the reweighting process,we found that the selection of the QM region greatly affects the accuracy of the QM/MM method.In particular,the charge transfer effect on the free energy change of a reaction cannot be neglected.

大数据环境下人力资源管理应用探究

技术在不断革新,企业在不断发展,人力资源不能只依靠原来的旧模式,旧制度,旧方法,否则会让公司的人才资源工作处于不利局面,让公司的竞争力大大削弱。因此,公司要权衡发展的长远利益和现实利益,重视人力资源工作,人力资源部门要与时俱进,善于学习和融合基于大数据技术的工作新要求,时代新特色,让大数据不再是高高在上的空中楼阁,而是能够提供实实在在指导的有力工具。