Possible Alterations of Local Gravitational Field Inside a Superconductor

We calculate the possible interaction between a superconductor and the static Earth’s gravitational fields, making use of the gravito-Maxwell formalism combined with the time-dependent Ginzburg–Landau theory. We try to estimate which are the most favorable conditions to enhance the effect, optimizing the superconductor parameters characterizing the chosen sample. We also give a qualitative comparison of the behavior of high–Tc and classical low–Tc superconductors with respect to the gravity/superfluid interplay.     

Effects of interplay between metal subwavelength slits on extraordinary optical transmission

In this paper we study the extraordinary optical transmission of one-dimensional multi-slits in an ideal metal film.The transmissivity is calculated as a function of various structural parameters.The transmissivity oscillates,with the period being just the light wavelength,as a function of the spacing between slits.As the number of slits increases,the transmissivity varies in one of three ways.It can increase,attenuate,or remain basically unchanged,depending on the spacing between slits.Each way is in an oscillatory manner.The slit interaction responsible for the oscillating transmission strength that depends on slit spacing is the subject of more detailed investigation.The interaction most intuitively manifests as a current distribution in the metal surface between slits.We find that this current is attenuated in an oscillating fashion from the slit corners to the center of the region between two adjacent slits,and we present a mathematical expression for its waveform.     

Transitions induced by time delays and cross-correlated sine-Wiener noises in a tumor-immune system interplay

A model of tumor-immune system interplay with time delays and cross-correlated sine-Wiener noises is investigated by numerical simulations for the stationary probability distribution (SPD) and stationary mean value 〈x〉_st of tumor cell population. Results show that (i) the structure of the SPD transfers from bimodal to unimodal as the reaction time (τ_α) of the cell population to environmental constraints increases; (ii) conversely, as the time (τ_β) of immune system to develop specific immune competence and the correlation time (τ) of noises increase, the structure of the SPD transfers from unimodal to bimodal; (iii) as the cross-correlated intensity (λ^′) between noises increases, the transitions induced by τ are suppressed.     

Interplay between halogen bond and lithium bond in MCN-LiCN-XCCH (M = H, Li, and Na; X = Cl, Br, and I) complex: the enhancement of halogen bond by a lithium bond

Quantum chemical calculations have been performed to study the complex of MCN-LiCN-XCCH (M = H, Li, and Na; X = Cl, Br, and I). The aim is to study the cooperative effect between halogen bond and lithium bond. The alkali metal has an enhancing effect on the lithium bond, making it increased by 77 and 94% for the Li and Na, respectively. There is the cooperativity between the lithium bond and halogen bond. The former has a larger enhancing effect on the latter, being in a range of 11.7-29.4%. The effect of cooperativity on the halogen bond is dependent on the type of metal and halogen atoms. The enhancing mechanism has been analyzed in views with the orbital interaction, charge transfer, dipole moment, polarizability, atom charges, and electrostatic potentials. The results show that the electrostatic interaction plays an important role in the enhancement of halogen bond.     

Theoretical study on cooperative interplay between anion–π and chalcogen-bonding interactions

The mutual influence between anion–π and chalcogen bond interactions is studied by ab initio calculations at the MP2/6-311++G^** level of theory. These effects are analysed in detail in terms of the structural, energetic, charge-transfer and electron density properties of the complexes. Interesting cooperativity effects are found when anion–π and chalcogen-bonding interactions coexist in the same complex. The effect of anion–π on the properties of chalcogen bonding is larger than that of chalcogen bonding on the properties of anion–π. The cooperative mechanism is analysed in terms of the electrostatic potentials, orbital interaction and electron density analysis.     

Potential-hypersurface local minima and temperature

Summary The presence of several local energy minima on a potential hypersurface is treated in terms of geometry, energy, and harmonic vibrations. Partition functions of the minima are employed in order to treat temperature excitations of rotational-vibrational motions. Proportions of relative stabilities of the individual structures change with temperature (including interchanges of the relative stabilities so that the global energy minimum can even be less populated than a higher local energy minimum). Illustrative examples are given on B₂H₄ and Ga₂H₄ systems. The treatment is suggested as a standard complement of the local-minimum hypersurface representation (before whole potential hypersurfaces are constructed and employed in molecular dynamics treatments).Dedicated to Prof. Klaus Ruedenberg on the occasion of his 70th birthday     

基于3D-药效团的P糖蛋白和细胞色素P4503A4的协同作用机理研究

P糖蛋白(P-glycoprotein,Pgp)和细胞色素P4503A4(CYP3A4)是决定药物ADME性质的两个重要蛋白,目前还无法通过实验方法,从分子水平清晰阐明这两个蛋白采取怎样的互补作用机理来降低外来药物的生物利用度.通过3D-药效团模建方法,提取Pgp和CYP3A4的共同底物的特征阐明这两个蛋白可能的协同作用模式.所得的药效团有助于理解药物分子同这两个蛋白的作用模式,同时该模型可以指导新药设计和改造,从而提高药物的生物利用度.     

Experimental and theoretical FMO interaction studies of the Diels-Alder reaction of 5-acetyl-3-methythio-1,2,4-triazine with cyclic enamines

Diels-Alder reaction of 5-acetyl-3-methylthio-1,2,4-triazine with five cyclic enamines has been reinvestigated in its preparative and theoretical aspects. Its regioselectivity has been developed practically, which is in agreement with theoretical consideration of the FMO interactions, including secondary orbital interactions in the transition state. Since the energetic demands are similar for all five pairs, it has been indicated that their reactivity differences can be explained by an influence of steric hindrance in the considered transition state. In result, the synthesis of the 3-acetyl-1-methylthiocycloalka[c]pyridines, as synthons for preparation of sempervirine and its analogues has been optimized. The subsequent side reaction has been detected as a serious problem, especially in the case of the six-membered enamine, which reacts with the acetyl group of the final product formed in the reaction mixture.     

支持定价决策的定性定量互相影响的决策方法与技术

全面考虑影响定价决策的成本、竞争、需求等因素，用系统方法构造了一个产品引入期定价决策模型，分别用模糊评判、预测等方法进行定性、定量分析，再利用决策技术，实现定性定量结合，支持定价决策．     

Theoretical Study of the Interplay between Lithium Bond and Hydrogen Bond in Complexes Involved with HLi and HCN

The lithium‐ and hydrogen‐bonded complex of HLi? NCH? NCH is studied with ab initio calculations. The optimized structure, vibrational frequencies, and binding energy are calculated at the MP2 level with 6‐311++G(2d,2p) basis set. The interplay between lithium bonding and hydrogen bonding in the complex is investigated with these properties. The effect of lithium bonding on the properties of hydrogen bonding is larger than that of hydrogen bonding on the properties of lithium bonding. In the trimer, the binding energies are increased by about 19 % and 61 % for the lithium and hydrogen bonds, respectively. A big cooperative energy (?5.50 kcal mol^?1) is observed in the complex. Both the charge transfer and induction effect due to the electrostatic interaction are responsible for the cooperativity in the trimer. The effect of HCN chain length on the lithium bonding has been considered. The natural bond orbital and atoms in molecules analyses indicate that the electrostatic force plays a main role in the lithium bonding. A many‐body interaction analysis has also been performed for HLi? (NCH)_N (N=2–5) systems.