2016-06-05 13:09
initio翻译
从头算
音标读音
英式:[ɪ'nɪʃɪəʊ]美式:[ɪ'nɪʃɪoʊ]
基本意思
adv.在（书的页、章等）的开头，在卷首
形近的词
变形
例句
- The structure changes of forced out PPS were analyzed with ab initio calculation.
通过量子化学计算，对挤出后PPS结构变化进行了理论分析。
- The structure and chemical bonds of 1 phenyl silatrane have been studies by ab initio method.
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 asymmetric reduction mechanism of p-methylcyclohexanone by sodium borohydride was investigated with ab initio calculations.
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。
- These four parameters, and b are calculated by ab initio method in this paper.
本论文针对上述四个重要的参数作了量子力学的从头计算。
- The chemical shifts of1H and13C have been calculated with ab initio and DFT, all of which are compared with the experimental results.
用从头算法和密度泛函方法计算了碳和氢的化学位移，并与实验结果进行了比较。
- The second chapter runs back over on the groundwork of theoretical computation-quantum mechanics theory ( ab initio).
第二章对理论计算的量子力学（从头算）理论基础做了简要介绍。
- The B_2C_3 cluster was studied by using quantum chemical ab initio method. Various possible structures, related vibrational spectra and binding energies were calculated.
用量子化学从头计算方法研究了B2C3簇各种可能的空间结构，计算了相应的振动光谱和结合能。
- Ab Initio Studies on IRC and Rate Constants for the Reaction of Atomic Hydrogen with Acetylene
乙炔与氢原子反应的IRC和反应速度常数的从头算研究
- The multiphoton ionization and dissociation of pyridine clusters is studied by using of both femtosecond laser MPI TOFMS and ab initio calcultion.
摘要利用飞秒激光和飞行时间质谱结合从头计算对吡啶团簇的多光子电离和离解进行了研究。
- ABEEM/ MM model and ab initio method has been applied to study the best way of adding one or two water molecules on small water clusters.
本文应用ABEEM/MM模型和从头计算方法，研究了对小型水分子团簇添加几个水分子的最优方式。
- Theoretical Study on Hydronium Ion Clusters by ab initio Calculation and ABEEM/ MM Model
水合氢离子团簇从头算和ABEEM/MM的理论研究
- Ab initio calculations have been performed for both the neutral form and zwitterion of imidazol1ylacetic acid in the gas phase and in aqueous solution ( using SCRF model).
对咪唑-1-乙酸中性分子和两性离子分别在气相及水溶液中（采用SCRF模型）进行了从头算，探讨了溶剂和基组对体系几何结构和相对稳定性的影响。
- In chapter two, the basic principle of the molecular orbits ab initio and the theory of the inelastic scattering are presented.
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。
- Molecular Symmetry and ab initio Calculation Program
分子对称性与从头计算程序
- The geometry, electronic structure and vibrational spectrum of B_8N_ ( 12) cluster were studied by using quantum chemical ab initio method, and its stability and properties were discussed.
用量子化学从头计算方法研究B8N（12）的几何构型、电子结构和振动光谱，讨论其稳定性和化学反应性质。
- Ab Initio Intermolecular Potential of Hydrogen Sulfide and the Properties of Liquid and Solid: A Monte Carlo Study
硫化氢的从头算分子间相互作用势及其液态和固态性质的蒙特卡罗研究
- Ab initio MP2 method is performed to study the reaction mechanism and kinetics of stannous chloride series in coal combustion.
用量子化学MP2方法对煤燃烧过程中的氯化亚锡系列化合物生成反应机理和反应动力学进行了理论研究。
- This kind of molecular material has strong nonlinear optical properties, and its electronic structures and dipole moments are calculated by use of density functional theory on ab initio level.
该分子材料具有较强的非线性光学性质，其分子的电子结构和电偶极矩是在密度泛函理论水平上利用从头计算方法得到的。
- You will also see more "PRODUCTION_AB_INITIO" runs in the next few weeks.
在接下来的几个星期，你还将看到更多的“PRODUCTIONABINITIO”任务。
- MNDO and MNDOC calculations are performed for 15 reactions of simple organic molecules, resulting in the features of potential surfaces and the number of transition states similar to ab initio calculations.
本文对15个简单有机分子反应进行MNDO和MNDOC计算，得到与从头算相似的势能面特征和过渡态数目。
- An ab Initio Study of Conjugated Carbon Materials Interaction with Lithium or/ and Hydrogen
共轭碳材料与锂的相互作用及氢吸附的从头算研究
- The first-principles, all-electron, ab initio calculations, based on the density functional theory, have been performed to construct such an equivalent potential of water molecules for cysteine ( cys).
本论文通过基于密度泛函理论的第一性原理、全电子、从头计算，构造了水溶液分子对半胱氨酸（cys）电子结构的等效势。
- The Photodissociation Mechanisms of Acrylonitrile: Ab Initio Calculations on Reaction Channels and Surface Intersections
丙烯腈的光解离机制：反应路径和势能面交叉的从头计算
- Studies on the Hydration of Adenine in Terms of Ab Initio and ABEEM/ MM Fluctuating Charge Molecular Force Field
应用从头计算和ABEEM/MM浮动电荷分子力场研究腺嘌呤的水合作用
- Structure and Ab initio Calculation on AlI and AlI_2 Molecule
AlI，AlI2分子的结构与从头计算
- Ab Initio Study on the Intermolecular Interaction of Methyl Azide Dimers
叠氮甲烷二聚体分子间相互作用的abinitio研究
- Ab Initio Investigation of Phase Transitions of Solid Iodine and Ammonia under High Pressures
碘和氨在高压下结构相变的第一性原理研究
- Ab Initio Study of the Excimer of ArOH
准分子ArOH的从头算研究
- Ab Initio and Density Functional Theoretical Calulations on Conformations and Electronic Structures of 1,3-Difluoropropane
1，3-二氟丙烷构象和电子结构的从头算和密度泛函理论计算
- The calculation results showed that Ab initio had its advantages in the calculating of atom cluster, especially in the aspect of precision and total energy calculation.
计算结果表明：从头计算方法用于原子簇的计算在精度和总能量计算方面有其自身的优势；
百科解释
网络意思