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- The results showed the relationships between the CPO reactivity of OPPs and the quantum chemical descriptors studied were nonlinear. 结果表明,CPO对有机磷农药的反应活性与所考查的量子化学参数之间存在非线性关系。
- Keywords chloro-anilines;photobacterium phosphoreum;quantitative structure-activity relationship;quantum chemical descriptors; 氯苯胺;发光细菌;定量构效关系;量子化学参数;
- Keywords chloro-anilines;photobacterium phosphoreum;quantitative structure-activity relationships;quantum chemical descriptors; 关键词氯苯胺类化合物;发光细菌;定量结构活性关系;量子化学参数;
- quantum chemical descriptors 量子化学参数
- quantum chemical descriptor 量子化学描述符
- Chemical Descriptors Library (CDL) - CDL provides a generic C++ framework to write algorithms for the calculation of molecular descriptors. 为编写分子描述符计算算法提供了一个通用的C++框架。
- The quantum chemical CNDO/2 method is used for calculating the redu ced model of xanthate adsorption onto the minerals of copper sulphide or ox ide. 用量子化学的CNDO/2方法,计算了黄药与硫化铜矿物、氧化铜矿物吸附体系简化模型。
- The progress direction of the carbocyanine molecular quantum chemical calculation is summed up. 归纳了碳菁分子的量子化学计算的发展方向。
- The quantum chemical ab initio has been used to investigate systematically a series of meaningful small molecules. 近几年来,随着计算策略的改进和计算机技术的进步,对小分子进行高精度的理论计算已经成为可能。
- Quantum chemical parameters of soman and other organophosphorus esters were calculated by using the CNDO/2 method. 用CNDO/2方法计算了梭曼和其他有机磷酸酯的量子化学参数。
- The binding of a series of square planar Pt(II) adducts on the Watson-Crick base pair AT and GC wasinvestigated using advanced quantum chemical method. 用量子化学方法研究一系列Pt(II)配合物作用于嘌呤碱基N7位点后对Watson-Crick碱基对AT、GC的影响.
- The discrete veriational method(DVM) and the package of quantum chemical ab initio calculationsfor molecules and clusters are introduced. 并扼要地介绍了离散变分方法(DVM)和量子化学从头计算软件包(DMOL3)。
- In this paper, activity problems of transition metals for molecular oxygen were studied by quantum chemical method, combining HMO with EHMO and CNDO. 本文用我们自已建立的以HMO为主的量子化学方法研究了过渡金属对氧分子的活化问题。
- In this paper AM1 semiempirical quantum chemical calculation was used to study the motion of phenyl rings in PEEK chains. 本文使用AM1半经验量子化学计算研究了苯环在PEEK链内的运动。
- Ab initio quantum chemical method has been used to study the proton transfer of the L-form of 2-hydroxyethenyl-1-oxy(C_2H_3O_2) radical. 用量子化学从头计算方法研究了2-羟基-1-氧基乙烯自由基的质子转移反应。
- 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。
- The equilibrium configuration, potential energy and population of (BeO)~+ and (Be_2O)~+ ions have been calculated by quantum chemical ab initio method with STO-3G basis set. 本文用量子化学从头计算方法对Be~+、(BeO)~+及(BeO_2)~+等含铍一价正离子作了计算和研究。
- The B_2C_3 cluster was studied by using quantum chemical ab initio method.Various possible structures, related vibrational spectra and binding energies were calculated. 用量子化学从头计算方法研究了B_2C_3簇各种可能的空间结构，计算了相应的振动光谱和结合能。
- The adsorption of nitrogen oxides on ion exchanged mordenite was investigated by quantum chemical calculation based on density functional theory methods. 选择2T簇模型代表丝光沸石结构,采用密度泛函理论研究氮氧化物在离子交换丝光沸石中的吸附。
- The adsorption energy of H~+ on different coal surface, along with correlated chemical bond length, order, and net charge distribution were obtained by means of ZINDO quantum chemical calculation of model compounds. 通过对模型化合物的ZINDO量子化学理论计算 ;得到了H+ 在煤表面的吸附能、相关化学键的键级、键长和净电荷分布 .
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- 深远海浮式风电平台 - deep-sea floating wind power platform
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- 京雄高速公路 - Beijing-Xiongan expressway
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- 农业及相关产业增加值 - the added value of agriculture and related industries
