ChemInform Abstract: Evaluation of Tavorite‐Structured Cathode Materials for Lithium‐Ion Batteries Using High‐Throughput Computing.

Tavorite‐structured oxyphosphates, fluorophosphates, oxysulfates, and fluorosulfates are evaluated for use as cathode materials in lithium ion batteries and activation energies for lithium diffusion through LiVO(PO₄), LiV(PO₄)F, and LiFe(SO₄)F are calculated.     

应用手持式XRF分析仪快速测定白铜中的Cu、Ni、Co含量

采用国产手持式XRF分析仪快速分析了白铜合金主元素的含量,探讨了白铜合金基体效应对测量结果的影响,采用经验系数法中多元回归分析建立数学模型,较好地校正基体效应,分析白铜合金中铜、镍、钴的平均相对误差分别为0.39%、1.83%、1.59%。     

浅谈电子天平的选择和使用

针对电子天平的选择、使用和维护中容易忽视的问题进行分析和阐述,并提出了解决办法和正确的操作规程。     

Modeling study of non-line-narrowed hole-burned spectra in weakly coupled dimers and multi-chromophoric molecular assemblies

Several different models have been proposed to explain the origin of the complex anti-hole features observed in hole-burned (HB) spectra of excitonically coupled systems such as photosynthetic complexes. This lack of consensus presents a serious constraint on the interpretation of HB spectra and the underlying electronic structures of these systems. To resolve this problem we present results of modeling studies of non-resonant HB spectra taking uncorrelated excitation energy transfer and excitonic interactions into account. Simplified analytical results are compared with Monte Carlo simulations in which excitonic interactions are explicitly taken into account in order to disentangle a number of distinct effects. It is shown that these effects can accurately account for both hole shapes and the broad anti-hole structure observed in excitonically coupled systems. We argue that these models will provide a necessary framework for probing the electronic structure of these systems via HB spectroscopy.     

Semiempirical evaluation of the global hardness of the atoms of 103 elements of the periodic table using the most probable radii as their size descriptors

Relying upon the fact that the density functional computation of the global hardness of the atoms of the elements are still at large and there is some mathematical in congruency between the theory and operational formula of finite difference approximation, we have suggested a radial‐dependent ansatz for evaluating global hardness of atoms as: η=a(7.2/r)+b (in eV), where, “a” and “b” are the constants and r is the absolute radius of atoms in angstrom unit. The ansatz is invoked to evaluate the global hardness of atoms of 103 element of the periodic table. The evaluated new set of global hardness is found to satisfy the sine qua non of a reasonable scale of hardness by exhibiting perfect periodicity of periods and groups and correlating the gross physicochemical properties of elements. The inertness of Hg and extreme reactivity Cs atoms are nicely correlated. The chemical reactivity and its variation in small steps in the series of lanthanide elements are also nicely reproduced. The results of the present semiempirical calculation also have strong correlation with the result of some sophisticated DFT calculation for a set of atoms. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010