Study of relationship between structures and bioactivity can be directly carried out using the data acquired from the herb database . in this article , treated vitamin es as object , author studied their sar of antioxidant activity 基于此数据库可直接开展药物构效关系的研究，本文以维生素e系列化合物为对象，采用量子化学的3 - 21g从头算方法对其抗氧化活性行了构效关系研究。
The formed ca - h radicals lead to the variations of the dihedral angles and . thus verified our own hypothesis . as for the calculation of small molecule ' s c - h bde , density functional theory ( dft ) b3lyp is employed 量子化学计算表明，多肽链的ca - h的解离焓( bde )较小，易抽氢，且抽氢前后多肽链构象发生了很大的变化，这可以从构象角、的变化看出，从而从理论上验证了我们的观点。
The proper atomic clustcr model is developed in the papel according to calculating results of quantuin chemiwt and the theory of sanderson electro - negativity the law of electron distribuing in brass material and the electto - negativity of brass - zinc are established 为进一步研究反应机理，本文采用适当的原子簇模型，通过量子化学计算及sanderson电负性分析对黄铜中的电子分布规律及铜锌电负性进行了探讨。
Use of statistical , quantum chemical , molecular dynamics , monte carlo , mesoscale and continuum methods to study fundamental physical phenomena encountered in the fields of computational physics , chemistry , mechanics , materials science , biology , and applied mathematics 运用统计、量子化学、分子动力学、蒙地卡罗、介观尺度和连续介质方法，研究在计算物理、化学、力学、材料科学、生物学及应用数学中遇到的基本物理现象。
Cluster models and quantum chemical methods were used to study the charge - discharge mechanism , performance and their relationship with the structure of lig for the purpose of providing a theoretical ground to the preparation , function improvement and application of materials 本文采用簇模型并利用量子化学等方法探究了嵌锂石墨充放电机制、性能和与嵌锂石墨结构间的关系，为负极材料的研制、改性及应用提供材料设计的理论依据。
Quantum chemistry can solve problems which are not settled with conventional theory and method . the fundamental theory of quantum chemistry and scc - dv - x method are introduced . the advances of quantum chemistry in cement chemistry field in recent three years are reviewed 量子化学能解决许多用传统理论和方法所不能解决的材料科学问题，本文介绍了计算量子化学的基本理论及scc - dv - x方法，综述了近三年来量子化学在水泥化学领域应用的研究进展。
In this thesis , the rule of electronic structure changes after intercalation and substitution in the layered licoo2 , linio2 and the spinel limn2o4 has been studied by using quantum chemical ab initio and density function theory ( dft ) 本论文运用量子化学从头计算和密度泛函方法对层状结构licoo2 、 linio2和尖晶石结构limn2o4材料进行了较为系统的研究，初步探讨这些材料在嵌锂前后电子结构的变化规律以及锰系掺杂材料掺杂离子对其电子结构的影响。
The center for computational quantum chemistry at the university of georgia seeks to develop theoretical and computational methods through mathematical models for describing and understanding the movement and function of electrons in molecules and to apply the theoretical methods to significant problems of broad chemical interest 乔治亚州大学的计算量子化学中心致力于发展用数学的理论和计算描述电子的运动和分子结构，并使这种方法得到应用。
After getting thermo - chemical data of some compounds by using gaussian 98 software of quantum chemistry and obtaining activities of elements in ti matrix , the gibbs function increments , rg , for 16 chemical reactions at the interface of 12 scs - 6 sic / ti composites were calculated 结合量子化学研究结果，计算了scs - 6sic纤维与ti - al金属间化合物和典型的近、 + 、近及钛合金组成的复合材料体系可能发生的16个界面反应的gibbs函数变_ rg 。
We research on the carbon dioxide dimers ( c2h and c2v ) by dft too . the results indicate that dissociation energies is kjmol - 1 and intermolecular vibration frequencies are small of both carbon dioxide dimers ( cah and civ ) . therefore we prove that the carbon dioxide dirners are weakly bound molecule indeed 采用量子化学计算手段，我们研究了co _ 2二聚体( dimer ) ，证实了co _ 2二聚体确实是弱结合分子，因而在超临界状态下co _ 2具有很强的动力学特征。
