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- It is a new kind of technique that the signals of Coriolis mass flowmeter is processed by means of DFT method. 采用DFT方法处理科氏质量流量计的信号是项新技术。
- When the surface energy of the sample is relatively even, the DFT method is a good choice. 表征材料表面能量均匀的样品可首先考虑采用DFT法;
- The nonlinear optical properties of three benzothiazolyl-derivatives newly synthesized were calculated using few-state model and DFT method. 摘要利用少态模型和密度泛函理论计算了新近合成的三个具有有机杂环结构的苯并噻唑衍生物的非线性光学性质。
- Using DFT method, Theoretical study was performed at B3LYP/6-311++G~(**) level to get the ground state geometries of the complexes and photodissociation fragments. 利用密度泛函理论,使用从头算方法,在B3LYP/6-311++G~(**)水平下,优化得到各个络合物的基态构型以及光解碎片的稳定结构。
- The optimized geometries and electronic structures of pyridopyrimidines derivatives were calculated by the DFT method of quantum chemistry at B3LYP/6-31G basis set levels. 采用量子化学密度泛函理论(DFT)方法,在B3LYP/6-31G*基组水平上对吡啶并嘧啶类衍生物进行了几何构型优化和电子结构计算。
- The main contents are organized as the following:(1) Adsorption of methanol on (111) surface of coinage has been investigated by DFT method, at the generalized gradient approximation (GGA) level. 具体研究内容及其结果如下:1采用密度泛函理论(DFT)和广义梯度积分(GGA)的方法,对甲醇在Cu(111),Ag(111)和Au(111)面四种位置(top, bridge, hcp, fcc)的吸附和解离行为进行研究。
- The reaction mechanism, thermodynamic and kinetic behavior of the dipole cycloaddition reaction of benzaldoxime with propinol have been studied by DFT method at B3LYP/6-31G* level. 用密度泛函理论(DFT)方法在B3LYP/6-31G*水平上研究了苯甲醛肟与炔丙醇加成反应的微观机制和热力学、动力学行为。
- Theoretical investigations were performed to explore the electronic structure and optical properties of fluorescein using ZINDO, ab initio and DFT methods. 摘要用ZINDO、从头算和密度泛函理论方法研究荧光素及其衍生物的电子结构和光谱性质。
- Using ab initio and DFT methods, the reactions about ketene with H and CN free radicals have been investigated in this thesis, as following: 1. 本文采用量子化学的从头算和密度泛函方法,研究了CH2CO与H和CH2CO与CN的自由基反应机理;得到了以下结果: 1.
- Thegeometry structures of six selected model systems 2,6-dithienyl acene oligomer(nDTA,n=0-5)are optimized by means of DFT methods with B3LYP functional at 6-31G* basis set level. 应用密度泛函理论B3LYP方法在6-31G(d)基组水平上计算了系列2,6-二噻吩基并苯齐聚物(nDTA,n=0-5)。
- Keywords DFT method;protonation;methyl nitrate;HBC; DFT方法;质子化;甲基硝酸酯;氢键超分子复合物;
- Keywords trigonal bipyramid;cluster;DFT method; 原子簇;密度泛函理论;三角双锥结构;
- The method seems good but it needs to be tried out. 这个方法似乎不错,但需要试验一下。
- Study on the Rearrangement Reaction of HClN=B: Using DFT Method 不饱和硼烯HClN=B:重排反应的DFT研究
- Keywords pyrazine derivatives;electronic structure;DFT method; 吡嗪衍生物;电子结构;DFT方法;
- I can't claim infallibility for this method. 我不敢说这方法绝对有效。
- Summer fallow is the best method of destroying weeds. 夏季休耕是消灭杂草的最好办法。
- Popularizing this new method is not an easy job. 推广这种新方法不是件容易的工作。
- This is not an economical method of heating. 这不是一种经济的取暖方式。
- I have a simple and easy method. 我有个简易的方法。