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无效的合同或者被撤销的合同自始没有法律约束力。An invalid or canceled contract is not legally binding ab initio.

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.

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目的验证德国初始飞行员心理选拔方法从德国向中国引进后的效度。Objective To describe the transfer of ab initio pilot selection methods from Germany to China.

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.

利用第一性原理分子动力学方法，研究了铜薄膜中锂离子的输运机制。Ab initio molecular dynamics are used to study the diffusion mechanism of Li motion in copper thin film.

密度泛函理论和从头算对1，3，5，7-四硝基立方烷的比较研究。Comparative Investigation of 1,3,5,7-tetranitrocubane with Density Function Theory and HF Ab Initio Methids.

该法容易应用到各种半经验的和从头计算量子化学的方法中去。It is very easy to apply this optimization approach to various semi-empirical and ab initio molecular orbital calculation.

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目前，化学位移与核自旋偶合常数的实验测量值已经非常精确，量子化学从头算方法也有了较大的进展。By now, experimental values of chemical shifts have been very accurate and ab initio methods have also been greatly developed.

用从头计算方法对硼氢化钠不对称还原对甲基环己酮的机理进行了研究。The asymmetric reduction mechanism ofp-methylcyclohexanone by sodium borohydride was investigated with ab initio calculations.

本文对乙酰胆碱水解反应历程进行了从头算分子轨道研究。Ab initio molecular orbital method has been employed, in this paper, to study the mechanism of the hydrolysis of acetylcholine.

本文对乙酰胆碱水解反应历程进行了从头算分子轨道研究。Ab initio molecular orbital method has been empolyed, in this paper, to study the mechanism of the hydrolysis of acetylcholine.

第二章阐述了分子轨道从头算方法的基本原理和非弹性散射计算的基础理论。In chapter two, the basic principle of the molecular orbits ab initio and the theory of the inelastic scattering are presented.

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论文的第三部分是真核生物基因识别和基因组结构分析。The third part analyzes the genome structure of Arabidopsis thaliana and develops an ab initio eukaryotic gene recognition program.

利用第一原理密度泛函理论计算组装C60形成能和电子结构，用半经典隧穿理论研究了串联C60的电子输运特性。The formation energy and electronic structures of the series-connected C60 molecule are calculated by the ab initio density–functional theory.

利用第一性原理赝势法，采用6层原子层的层晶模型研究了完整铜表面、含空位缺陷表面的性质。Ab initio calculations are performed, using a slab model with 6 atom-layers, to investigate the character of clean surface, surface with vacancy.

采用第一性原理分子动力学方法研究了高温下正常密度和高密度液体镓的结构和性质。By using the ab initio molecular dynamics method, we have studied the structural properties of liquid gallium at high temperature and high density.

利用氨基酸序列预测蛋白质结构可以归结为一个复杂系统的全局优化问题，建立一个合理的预测模型是关键性的第一步。The ab initio prediction of protein structure is to solve a global optimization problem per se, in which the first step is to build a mathematical model.

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用ZINDO、从头算和密度泛函理论方法研究荧光素及其衍生物的电子结构和光谱性质。Theoretical investigations were performed to explore the electronic structure and optical properties of fluorescein using ZINDO, ab initio and DFT methods.

半经验过渡态的优化结构与从头算过渡态的优化结构吻合较好，而半经验活化能与从头算活化能偏离较大。A better agreement is found in the geometry between semiempirical and ab initio transition states, and a greater deviation in the activation energy, in which.

密度泛函方法定性地区分了亚甲基上两个氢的不同，对碳的化学位移计算要比从头算法稍好。The DET method qualitatively distinguishes the two hydrogen atoms in methylene , and the results for carbon are better than those determined by ah initio method.