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量子化学仍处于发展初期。Quantum chemistry is in its infancy.
量子化学理论计算方法的基本原理。The basic principle and theory of quantum chemistry.
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量子化学的重要生物学应用正在不断增加。Significant biological applications of quantum chemistry are on the increase.
本文用量子化学从头计算方法研究了1-苯基杂氮硅三环的电子结构和化学键。The structure and chemical bonds of 1-Fluorosiltrane have been studied by ab initio method.
课程包括量子化学，计算机模拟结构和行为等。Topics of study include quantum chemistry and computer simulation of structures and actions.
方法应用半经验量子化学方法和误差反向传播人工神经网络方法。METHODS The method of semi-empirical quantum chemistry and back-propagation network were used.
用量子化学从头计算法对氟原子与羟亚甲基CH_2OH在势能面上的反应进行了研究。The potential energy surface of the reaction of F atom with·CH2OH is studied by ab initio MO method.
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上述结果首次用模型簇和计算量子化学方法进行了解释。The results are first elucidated by model cluster method and computational quantum chemistry method.
第二章概述了本文工作的量子化学理论背景和计算方法。The second chapter summarizes the theory of quantum chemistry and calculation methods of this paper.
分子的哈密顿函数麻烦得足以使任何一个量子化学家心惊胆战。The molecular Hamiltonian is formidable enough to strike terror into the heart of any quantum chemist.
量子化学的方法对生物分子研究的发展提供了全新的思路和方法。The method of Quantum chemistry provides a new thought and method for the research of biomolecule field.
量子化学计算及其衍生物的环氧化结果支持这一结论。The quantum calculations and the results of the epoxidation of the derivatives supported this mechanism.
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对于应用于无金属染料敏感太阳能电池的吲哚染料用量子化学方法进行研究。Metal-free indoline dyes for dye-sensitized solar cells were studied by employing quantum chemistry methods.
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。Some calculational techniques in quantum chemistry approaches of the excited states of small systems are discussed.
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。Application of quantum mechanics to atomic structure, molecular bonding, and spectroscopy gives us quantum chemistry.
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。In the paper the electronic structures of the template molecules are discussed through quantum chemistry calculation.
本文采用量子化学半经验方法AM1对三种氨基酸的荧光光谱进行了理论研究。A theoretical study on fluorescence spectra of three kinds of amino acids by semi-empirical AM1 is given in this paper.
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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。In this paper AM1 semiempirical quantum chemical calculation was used to study the motion of phenyl rings in PEEK chains.
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。In this paper, the recent applications of quantum chemistry principles in research of lithium ion batteries was reviewed.
用PM3半经验量子化学方法研究了模型分子筛对水分子吸附的性质。The adsorptive process of H2O molecule in model zeolite have been studied by PM3 semi empirical quantum chemistry method.