1) computational quantum chemistry
计算量子化学
1.
This paper discusses the calculation methods of computational quantum chemistry and their characteristics, also introduces the appliction achievements of Xαmethod applied in material science.
评述了计算量子化学中的计算方法及其特点，介绍了Ｘａ方法在材料科学中的应用成果，认为量子化学在材料科学中的应用为材料科学的发展开辟了新的方向。
2) Quantum chemical calculation
量子化学计算
1.
Crystal structure and quantum chemical calculation of(4-carboxybutyl) triphenylphosphonium bromide
4-羧丁基三苯基溴化膦的晶体结构和量子化学计算研究
2.
A newly synthesized heteroercyclic compound,5-(1H-1,2,4-triazole-1-alkyl)-1,3,4-oxadiazole-2-thiol(TAOT),was investigated as corrosion inhibitors for mild steel in 1 mol/L HCl using weight loss experiment,electrochemical test and quantum chemical calculations.
通过失重、电化学测试以及量子化学计算方法研究了新型杂环恶二唑化合物5-[(1H-1,2,4-三氮唑-1-基)甲基]-1,3,4-噁二唑-2-硫醇(TAOT)在1mol/LHC1中对Q235钢(碳钢)的缓蚀作用。
3.
With the crystal coordinates data, we performed a quantum chemical calculation on this complex by means of G03W program, and obtained its molecular orbitals energies and .
依据晶体结构数据使用G03程序对化合物进行了量子化学计算,得到了其分子轨道能量和原子净电荷布居规律,分析了其活性原子,并预测了其稳定性,为研究标题化合物异丙基水杨酰腙的生物活性、配合物的合成提供理论指导。
3) quantum chemistry calculation
量子化学计算
1.
Preparation,characterization and quantum chemistry calculation for modified chlorogenic acid;
绿原酸分子修饰产物的制备、表征及量子化学计算
2.
A quantum chemistry calculation for the three structures of Schiff base were performed by using Gaussian03 with B3LYP/6-31G basis sets.
利用Gaussview程序模拟构造香兰素席夫碱及其同系物邻香兰素席夫碱、水杨醛席夫碱的分子结构,并利用Gaussian03程序,采用密度泛涵(B3LYP/6-31G)对三种席夫碱的分子结构进行量子化学计算,利用相关参数从理论上推测出化合物的稳定性,活性部位及配位能力等分子特性。
3.
The inhibition effect of nicotinic acid,acridine and berberine on the hot dip galvanized steel in HCl solution was investigated by quantum chemistry calculation,mass loss test,electrochemical measurement,and scanning electron microscopy.
通过量子化学计算、质量损失测试、电化学测试和扫描电镜等研究烟酸、吖啶和小檗碱等杂环化合物对热镀锌钢材在盐酸介质中的缓蚀作用。
5) quantum chemical calculations
量子化学计算
1.
Study on the quantum chemical calculations is performed by means of MNDO method on VAX8350 computer for rubescensine A and its acetylate derivative.
本文用ＭＮＤＯ方法在ＶＡＸ８３５０计算机上对冬凌草甲素及其乙酰衍生物进行了量子化学计算研究。
6) quantum chemistry
量子化学计算
1.
This article reports the quantum chemistry calculation of N, N'-bis (1-methyl-1- butene-3-ketone) ethylene diamine with CNDO/2 method, its structure and characteristics.
采用 ＣＮＤＯ／２的方法对 Ｎ，Ｎ’－双（１－甲基－１－丁烯－３－酮）乙二胺进行量子化学计算，从计算所得的结果讨论了该化合物的结构及其特征。
2.
In this paper, the flotation rule and behavior of kyanite一group polymor-phous minerals were studied in modified Hallimond tube in detail,Further-more, the energy change of collector/mineral systems before and after ad-sorption and the net charge densities of the atoms on the minerals surfaceswere calculated by use of quantum chemistry,The flotability of the mine-rals was successfully explained.
进一步应用量子化学ＣＮＤＯ／２法计算了捕收剂在矿物上吸附的能量变化和矿物表面原子的电荷分布密度，并根据量子化学计算结果成功地解释了蓝晶石类同质异相矿物的浮选规律。
3.
This article reports the quantum chemistry calculation of N, N -bis (1-methyl-1- butene-3-ketone) ethylene diamine with CNDO/2 method, its structure and characteristics.
采用 ＣＮＤＯ／２的方法对 Ｎ，Ｎ’－双（１－甲基－１－丁烯－３－酮）乙二胺进行量子化学计算，从计算所得的结果讨论了该化合物的结构及其特征。
补充资料：计算量子化学
量子化学的一个分支。内容包括：合理近似解力一程的力一法、程序设计与程序、课题模型与计算过程、计算结果分析等。其水平反映了量子化学理论发展与应用状况，常作为量子化学进展的一个标志。
说明：补充资料仅用于学习参考，请勿用于其它任何用途。
参考词条