您要查找的是不是：
- 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。
- Keywords Nitroaromatics;Quantum chemical parameter;QSAR study;Toxicity; 硝基芳烃;量化参数;定量构效关系;毒性;
- Keywords Carotenoids;Antioxygen-ability;AM1 semiempirical method;Quantum chemical parameter; 类胡萝卜素;抗氧化活性;AM1半经验方法;量子化学参数;
- Describing Hydrogen-Bond Acidity with Quantum Chemical Parameters 氢键酸度的量子化学参数表示
- Keywords quantitative structure-retention relationships;retention value;quantum chemical parameter;molecular connectivity index;supramolecular connectivity index; 定量结构-保留关系;保留值;量子化学参数;分子连接性指数;超分子连接性指数;
- quantum chemical parameter 量子化学参数
- Representing hydrogen-bond acidity of compounds containing hydroxyl or carboxyl with quantum chemical parameters 羧基和羧基化合物氢键酸度的量子化学参数表示
- Study on the Correlation of Sweetness of Different Forms of Amino Acids with Quantum Chemical Parameters 不同构型氨基酸甜味与其量子化学参数的相关研究
- Prediction of Partition Properties of Substituted Aromatic Compounds Using Quantum Chemical Parameters 应用量化参数预测取代芳烃类化合物的分配性质
- Keywords amino acid;sweetness;AM1 semiempirical method;quantum chemical parameters; 氨基酸;甜味;AM1半经验方法;量子化学参数;
- Keywords phenolic compounds;quantitative structure-activity relationship （QSAR）;quantum chemical parameters;PM3;partial least squares （PLS）; 酚类化合物;定量结构-活性相关（QSAR）;量子化学参数;PM3算法;偏最小二乘法（PLS）;
- Quantum chemical parameters 量子化学参数
- 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 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。
- 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。
- 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。
