查询词典 quantum chemistry

According to the results of quantum chemistry calculation and the present research status in the relationship between the structures and the functions of DT, the El 54 in DT catalyzing domain was mutated to aspartic acid and arginine in order to study the effects of the alteration on the biological activities.

在量子化学计算的基础上，结合目前关于白喉毒素结构与功能的研究状况，选择把白喉毒素催化区的第154位谷氨酸分别突变为天冬氨酸和精氨酸，研究此处电荷性质的改变对生物活性的影响。

In this paper, the short-time photodissociation dynamics of benzanilide in methanol and acetonitrile solution has been studied by resonance Raman techniqueand quantum chemistry calculations.

采用共振拉曼光谱技术和量子化学计算研究了苯甲酰苯胺在甲醇和乙腈溶液中的短时光化学动力学行为。

ABSTRACT Inhibition mechanism and the relations between inhibition efficiency and molecular structure of inhibition of carbon steel in chlorhydric acid by benzene nitriles whose inhibition is caused by chemical adsorption and quaternary ammonium salts whose inhibition is caused by physical adsorption are mainly studied from microscope through quantum chemistry calculation, and the relations between inhibition efficiency and molecular structure of inhibition of carbon steel in chlorhydric acid by benzene nitriles are studied by making use of model-constructing thought of grey theory in this paper.

本文主要通过量子化学计算，从微观角度研究了化学吸附型缓蚀剂苯腈类化合物和物理吸附型缓蚀剂季铵盐在盐酸溶液中对碳钢缓蚀的缓蚀机理和缓蚀性能与分子结构的关系；并运用灰色理论建模思想，研究了苯腈类化合物在盐酸溶液中对碳钢缓蚀的缓蚀性能与分子结构的关系。其中，通过量子化学计算，从微观角度研究物理吸附型缓蚀剂在盐酸溶液中对碳钢缓蚀的缓蚀机理和缓蚀性能与分子结构的关系，是在尝试着进行；而运用灰色理论建模思想，研究缓蚀剂缓蚀性能与分子结构的关系，是一项具有尝试性和开拓性的工作。

Then, inhibition mechanism and the relations between inhibition efficiency and molecular structure of inhibition of carbon steel in chlorhydric acid by benzene nitriles and quaternary ammonium salts are studied from microscope through quantum chemistry calculation, and according to the results, theory predicting and proof testing of a benzene nitrile (2-benzo butyl nitrile) are made.

利用Hansch关系的研究结果表明，苯腈类化合物在盐酸溶液中对碳钢缓蚀的缓蚀效率，可用苯腈类化合物氰基氮原子的净电荷密度和分子最高占据轨道能量或分子最低空轨道能量构成的表达式表达。量子化学计算研究结果表明：1、苯腈类化合物在盐酸溶液中对碳钢缓蚀的缓蚀机理可能是：苯腈类化合物分子以其氰基氮原子上的电子提供给铁的3d空轨道，形成配位键；同时铁的3d轨道上的电子提供给苯腈类化合物分子的能量最低空轨道，形成&反馈键&。

Using Gassian98 with LANL2DZ basis sets, the quantum chemistry calculation of the model was performed.4. A series of ligands which all include imidazolyl group were designed and synthesized. The crystal structure of one of them was determined by X-ray diffraction.

设计并合成了一系列含有咪唑基的配体，应用X-射线衍射方法测定了其中一种配体的晶体结构，并用Gaussian98程序包进行了量子化学计算。

In Chapter 2, introduces elementary theory and quantum chemistry computation methods, which mainly contained the reaction surface, crossing rules of the potential energy surfaces, tradition transition state theory, spin-orbit coupling mechanism and rules for intersystem crossing.

第二章简要地介绍了量子化学计算方法，主要包括量子化学基本理论和反应势能面、势能面相交与不相交规则、过渡态理论和系间窜越的选择规则。

In this paper, quantum chemistry methods were used to investigate themicrocosmic reaction mechanisms and dynamics of a series of activatenitrogen-, sulfur- and halogen-containing radicals and some smallmolecules in the gas phase theoretically, including isocyanic acid,isothiocyanic acid and ketenyl radical.

本研究论文是采用量子化学理论和计算方法，对异氰酸 HNCO、异硫氰酸 HNCS 及其自由基、乙烯酮自由基 HCCO 与若干气相含氮、硫、卤素的活性小分子自由基反应的微观反应动力学进行理论计算研究。

In this paper, quantum chemistry methods were used to investigate the microcosmic reaction mechanisms and dynamics of a series of activate nitrogen-, sulfur-and halogen-containing radicals and some small molecules in the gas phase theoretically, including isocyanic acid , isothiocyanic acid and ketenyl radical .

本研究论文是采用量子化学理论和计算方法，对异氰酸HNCO、异硫氰酸HNCS及其自由基、乙烯酮自由基HCCO与若干气相含氮、硫、卤素的活性小分子自由基反应的微观反应动力学进行理论计算研究。

It requires nonconventional methodologies and strategies for Quantum chemistry to treat excited states, especially for the excited states that have the same spin multiplicity as the ground state and has no symmetry.

利用量子化学方法计算分子的激发态需要非常规的方法和策略，特别是对那些具有与基态相同的自旋多重度而又没有任何对称性的分子的较高激发态。

In this paper, high-level quantum chemistry calculation methods are used to theoretically investigate basic configuration, conformers, torsion potential energy surface and internal rotation transition state of oxalic acid and oxalyl halides.

第三章采用量子化学的MP2、B3LYP、HF计算方法在6-311++G~水平上，对草酸可能存在的十三种构型进行完全放开的全几何优化及振动频率分析，得到八种稳定构型和五种内转动过渡态构型。

He is the most remarkable man that I have ever known.

他是我知道的人中最值得注意的人。

Increased appearance of lymphocele was noticed in patients with diabetic nephropathy, congenital malformations of the urinary tract, and inflammatory diseases, including glomerulopathy and extraglomerular ones, after high-voltage radiotherapy and after removal of the renal graft.

经过高压放射疗法和切除移植肾后，在糖尿病肾病患者、泌尿系统先天性畸形患者和炎症患者身上发现淋巴囊肿有所增加，包括肾小球病和球外疾病等。