片语

Chair of Quantum Function Chemistry量子机能化学讲座

Quantum Electric Chemistry量子电化学

Quantum Inorganic Chemistry量子无机化学

quantum-chemistry calculation量子化学计算

Quantum-chemistry models分子轨道能级

Quantum Organic Chemistry量子有机化学

quantum medicinal chemistry量子药物化学

quantum computational chemistry量子计算化学

calculation of quantum organic chemistry量子有机化学计算

英汉例句

• Topics of study include quantum chemistry and computer simulation of structures and actions.

  课程包括量子化学，计算机模拟结构和行为等。

• 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。

• Analyzing the characteristics of CVD process, the main calculation in quantum chemistry methods was introduced.

  本文分析了化学气相沉积过程的特点，并对量子化学计算的主要方法进行介绍。

• In the second chapter, the basic concept of DFT and the method of quantum chemistry calculations have been introduced.

  在第二章中，介绍了密度泛函理论和量子化学计算方法。

• The results show the importance of solvent choice in molecular imprinting and demonstrate that computational quantum chemistry analysis can assist in choosing a solvent for the synthesis of MIPs.

  上述结果表明，溶剂对于分子印迹聚合物的分子识别性能具有重要的影响，而计算量子化学分析对于分子印迹介质合成时的溶剂体系选取和优化具有很好的指导作用。

• 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。

• The properties of ADPA were calculated by the method of quantum chemistry calculation and the microcosmic mechanism of non-linear optics properties of ADPA was explained.

  为了揭示adpa的非线性光学性质的微观机理，我们还应用量子化学计算方法进行了初步的理论研究。

• The second chapter makes an elaborate description for quantum chemistry theory which is involved in self-exchange and cross reaction.

  第二章，对自交换反应和交叉反应涉及到的基本理论和原理进行了详尽的描述。

• This paper discusses the quantum chemistry ab initio calculation method and some semi-empirical calculation methods frequently used on the electronic structure.

  对电子结构计算中常用的量子化学从头算方法及几种量子化学半经验计算方法进行了讨论。

• To study the reaction mechanism of CVD (chemical vapor deposition) reaction system, quantum chemistry methods are proved highly potential.

  量子化学方法在研究化学气相沉积反应体系的反应机理、动力学计算方面有很大的潜力。

• Density functional theory (DFT) of quantum chemistry was briefly introduced.

  简要介绍了量子化学中的密度泛函理论。

• The electric structures of double-chain of hydroxy polyacene were studied by quantum chemistry crystal orbital CNDO/ 2 method, and considered the hydrogen-binding interaction of hydroxy-polyacene.

  采用量子化学晶体轨道CNDO／2方法，在考虑了羟基代聚并苯氢键作用的基础上对其双链模型的电子结构进行系列的计算和讨论。

• With the progress in density functional theory (DFT), first-principle calculation based on DFT has become a routine method for condensed matter theory, quantum chemistry and material science.

  随着密度泛函理论的发展，基于它的第一性原理计算已经成为凝聚态理论，量子化学和材料科学的常规方法。

• Some calculational techniques in quantum chemistry approaches of the excited states of small systems are discussed.

  讨论了小分子激发态的量子化学计算中的一些技巧性的问题。

• In the second chapter, some computational methods including quantum chemistry method, Molecular Mechanics, Molecular Dynamic simulation, Monte Carlo method and so on, were briefly reviewed.

  在第二章中，简要介绍了常用的计算化学方法，主要包括量子化学方法、分子力学、分子动力学和蒙特卡罗等方法。

• Correlation analysis results were shown that correlation coefficient between MIC and ELUMO was relatively high among quantum chemistry parameters of antimicrobials.

  结果表明，在所有量子化学多数中，只有最低空轨道能量（ELUMO）与最低抑菌浓度（MIC）值的相关度相对较高。

• In this paper, the recent applications of quantum chemistry principles in research of lithium ion batteries was reviewed.

  本文综述了近年来量子化学原理在锂离子电池研究中的应用。

• The results are first elucidated by model cluster method and computational quantum chemistry method.

  上述结果首次用模型簇和计算量子化学方法进行了解释。