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     On Improvement of Accuracy of the Total Energy Calculated by DV-Xα SCC Method and Its Application to Calculate the Molecular Geometry and Vibrational Force Constants
     提高DV-X_αSCC方法总能量精度及用于分子几何与振动力常数计算
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     DNA Extraction Methods of Compost for Molecular Ecology Analysis
     用于分子生态学研究的堆肥DNA提取方法
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     The designed quartz concentric torch and the gaseous transfer system are suitable for both argon ICP discharge and the molecular gases ICP discharges.
     所设计的气路转换系统和同心石英等离子体炬管等,使扫描式分子气体ICP光谱仪既可用于分子气体ICP放电,又可用于氩ICP放电。
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     Siesta (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is both a method and its computer program implementation, to perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.
     SIESTA(Spanish Initiative for Electronic Simulations with Thousands of Atoms)是一种主要用于分子和固体的电子结构计算和从头分子动力学模拟的计算机应用程序。
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     Extraction method of soil microbial DNA for molecular ecology study.
     用于分子生态学研究的土壤微生物DNA提取方法
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     分子
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     Recognition of Biomacromolecule by Molecular Imprinting Technique
     分子印迹技术用于生物大分子的识别
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     KrF Excimer Laser for Optical Etching
     用于光刻的KrF准分子激光器
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     Molecular Medicine
     分子医学
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This paper is based on the qualitative development of quantum chemistry andis also closely associated with the wide applications of walsh diagram methods inthe field of explaining or predicting the geometries of simple polyatomic moleculesin the last decade and more.it sumarises the general situation of progress and thetheoretical bases,i.e.QMOT rules for walsh diagram methods.The qualitativeconstructions and the specific applications of walsh diagrams are illustrated by manymolecular series.It also discusses...

This paper is based on the qualitative development of quantum chemistry andis also closely associated with the wide applications of walsh diagram methods inthe field of explaining or predicting the geometries of simple polyatomic moleculesin the last decade and more.it sumarises the general situation of progress and thetheoretical bases,i.e.QMOT rules for walsh diagram methods.The qualitativeconstructions and the specific applications of walsh diagrams are illustrated by manymolecular series.It also discusses the theoretical essence and the applicability ofthis qualitative methods of waish diagrams by comparing the quantitative andsemiquantitative methods.In conclusion,this paper states the universality and thegreat importance to research of molecular structures.

根据量子化学的定性发展趋势,结合近十几年来Walsh 图方法在说明或预断简单多原子分子的几何构型方面的广泛应用,本文系统地总结了Walsh 图方法的发展概况及其理论基础(即QMOT 规则),结合多种分子系列说明了Walsh 图的定性构制及其应用,并通过与定量、半定量方法的比较,讨论了Walsh 图方法的理论实质及其应用条件。最后,简述了Walsh 图方法用于分子结构研究的普遍性和重要意义。

There are many difficulties when the projection operator method is used for setting up symmetry-adapted linear combinations ( SALC ) of atomic orbi-tals for complex polyhedral molecules possessing high symmetry point group. In this paper the double cosets, which are related to the "super-set" of verte-xes for regular polyhedrons, are used to point groups for constructing the SALC functions of polyhedral molecules, and the general expressions of the symmetry orbitals and group overlap integrals can be easily...

There are many difficulties when the projection operator method is used for setting up symmetry-adapted linear combinations ( SALC ) of atomic orbi-tals for complex polyhedral molecules possessing high symmetry point group. In this paper the double cosets, which are related to the "super-set" of verte-xes for regular polyhedrons, are used to point groups for constructing the SALC functions of polyhedral molecules, and the general expressions of the symmetry orbitals and group overlap integrals can be easily given.The results show that the double coset technique can effectively simplify the projection operator method.

用投影算子进行对称化在高对称性点群中遇到许多困难,对构造复杂多面体分子的分子轨道手续极为繁复。本文将双陪集应用于分子点群,提出正多面体分子对称群的点集与超点集,并将它们与双陪集联系起来,进而讨论了借助双陪集来构造多面体分子轨道的方法,得到正多面体分子轨道的一般表达式及计算群重迭积分的公式。结果表明,用双陪集技巧可有效地简化投影算子法。

Vit-X-648 packing is used for the high-speed molecular-size exclusion chro matography. This packing consists of rigid high silica glass with a network of interconnected pores of narrow pore-size distribution. The packing has been deactivated to eliminate any irreversible adsorption. The column packed with Vit-X-648 may be sued with either aqueous or organic solvent.When the permeation and exclusion limits of the packing were examined, it was found that its adsorption still existed to some extent. For instance,...

Vit-X-648 packing is used for the high-speed molecular-size exclusion chro matography. This packing consists of rigid high silica glass with a network of interconnected pores of narrow pore-size distribution. The packing has been deactivated to eliminate any irreversible adsorption. The column packed with Vit-X-648 may be sued with either aqueous or organic solvent.When the permeation and exclusion limits of the packing were examined, it was found that its adsorption still existed to some extent. For instance, the adsorption of EX Rhoadmine B was so strong thatits retention value appeared abnormal. Similarily, substances with a molecular weight quite under the permeation limit would appear different in their retention values. In order to overcome this weakness, several forms of fluidic phase were tried. It was found that methanol or an aqueous solution with more than 5% of methanol was most suitable.

据文献报导:Vit-X-648是用于分子大小排斥色谱的填料,是经过特殊方法处理后,已消除了任何不可逆吸附作用的刚性高硅胶玻璃,流动相既可用有机溶剂,又可用水溶液。但当我们检查它的渗透极限和排斥极限时,发现这种填料仍存在一定的吸附作用,而且对某些化合物的吸附作用还相当强(如罗丹明B被强烈吸附),因此使样品在选定条件下,保留值与理论相反,分子量小于渗透极限的样品,在保留值上有差异。为了克服这种现象,我们选用了几种不同的流动相,结果以用甲醇(MeOH)或含有5%以上的MeOH溶液作流动相时,效果较好。

 
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