quantum chemistry

With the progress in density functional theory ( DFT) and its numerical methods, DFT based first-principles calculation has been widely used in quantum chemistry, biochemistry and material science.

随着相关理论和计算方法的飞速发展，基于第一性原理的密度泛函理论被广泛的应用在量子化学、生物化学以及材料科学等领域。

Application of quantum mechanics to atomic structure, molecular bonding, and spectroscopy gives us quantum chemistry.

将量子力学应用于原子结构, 分子键及光谱学即形成量子化学.

The relative stabilities of intermediate compounds and titanium monoxide were examined deeply with quantum chemistry, crystal field and chemical bond theory.

运用量子化学、晶体场及化学成键理论，深入分析了中间化合物及一氧化钛的相对稳定性。

Quantum chemistry method is used to study the reactivity of the methanol dehydration.

用量子化学方法,研究甲醇脱水的反应性.

This qualitative approach to molecular orbital theory represents the dawn of modern quantum chemistry.

这种分子轨道定性的方法可谓是量子化学的曙光.

Study on the Parameters of Capacity Factor Model of Reversed-Phase High Performance Liquid Chromato-graphy with Quantum Chemistry

反相高效液相色谱保留因子模型参数的量子化学研究

This text is designed as a practical introduction to quantum chemistry.

这份正文被设计为实际的量子化学的介绍.

The studies of chemical sensor material sno_2 on Quantum Chemistry

化学传感材料S nO2的量子化学研究

Significant biological applications of quantum chemistry are on the increase.

量子化学的重要生物学应用正在不断增加.

For its widespread applications in the fields of statistical mechanics, com-munication network, computer science and quantum chemistry, spectral graph theory has become a very important research area in graph theory.

由于它在统计力学、通信网络、计算机科学、量子化学等学科中均有着广泛的应用，因而它是图论中的重要研究领域。

Quantum Chemistry Research for the Nucleophilic Displacement Reaction about Monochlorobenzene

氯苯亲核取代反应的量子化学研究初步

Polypyrrole was studied by quantum chemistry method of simple molecular orbital theory. The result was quite coincident with the conjecture.

采用简单分子轨道理论的量子化学方法对聚吡咯进行了研究.计算结果表明，聚吡咯膜电极的氢离子响应机理与推测的结论相吻合。

Bonding Study on the Extracted Complex of Palladium with EHMO of Quantum Chemistry

量子化学EHMO计算钯萃合物的成键

Study on Quantum Chemistry of the Addition Reaction for Carbene with Cyanic Acid

卡宾与氢氰酸加成反应机理的量子化学研究

Study of the Structural Model for B_2O_3 Glass by the EHMO Method in Quantum Chemistry

以量子化学EHMO法对B2O3玻璃结构模型的研究

Quantum chemistry methods and molecular modeling technology are the main branches of the computational chemistry.

量子化学方法和分子模拟是计算化学的主要分支.

Study of the Similar Enzyme Catalyzed Reaction with Quantum Chemistry

类酶催化反应机理的量子化学的研究

The absorption spectrum by using CIS method of quantum chemistry calculation agrees with the experimental spectrum.

用量化计算中的CIS方法所得的吸收谱理论值与实验值吻合较好.

Quantum Chemistry Study on Several Fused Ring Arene EL Materials

几种稠环芳烃EL材料的量子化学研究

Prof. Jin Songshou is a famous chemist for quantum chemistry and chemical kinetics.

金松寿教授是著名的量子化学及化学动力学专家.

At last, we calculate the structure of the target product by quantum chemistry, we get the information of energy, bond length, bond angle and IR spectrum by this calculation.

最后，对合成的目标产物进行量子化学计算，得到了物质的能量、键长、键角和红外光谱等数据。

In the paper the electronic structures of the template molecules are discussed through quantum chemistry calculation.

同时采用量子化学的方法对活性构象模板分子电子结构作了讨论.

The Quantum Chemistry Calculations for the Structural Rule of Boranes

硼烷结构规则的量子化学计算

Quantum chemistry parameters in QSAR toxicity studies of anilines

量子化学参数用于苯胺类化合物的QSAR毒性研究

The-application of Quantum Chemistry in Analysis Chemistry& The study of Hydrides atomization mechanism in graphite atomizer in quantum chemistry CNDO/ 2

量子化学在分析化学中的应用&以量子化学半经验CNDO/2方法研究石墨炉原子化器中氢化物原子化机理

The hydrogenlike atom is the single most important system in quantum chemistry.

类氢原子在量子化学中是独特的而最重要的体系.

It is of great interest in computational and theoretical chemistry to investigate the chemical reactions and determine the reaction mechanism by using ab initio quantum chemistry calculations recently.

目前，利用量子化学从头算来研究化学反应，确定化学反应的机理是理论和计算化学的一个重要课题。

The intact quantum chemistry software package can only apply to the isolated system, while the system we studied is an open system because of the connection with leads and driven by the bias.

由于普通的量子化学程序包主要是用来计算孤立体系的，而在我们的计算中，由于分子与导线相连，加上偏压后，会有电子流人或流出，因而是一个开放的体系。

Quantum Chemistry Study on the Lubricant Properties for DPDS and DBDS Compounds

二苯二硫和二苄二硫润滑性能的量子化学研究

Quantum chemistry calculation of electronic spectra of six condensed ring aromatic hydrocarbons functional material

6种稠环芳烃有机功能材料电子光谱的理论计算