英语释义

1. from the beginning

片语

ab initio quantum量子化学从头

ab initio flight training启蒙飞行训练

ab initio trainer初训教练机

Ab initio methods第一原理方法

ab initio MD从头算分子动力学

ah initio从头算

ab initio（拉）从头开始

void ad initio自始无效

initio calculation从头计算

英汉例句

• Using ab initio method, the minimum energy conformations and netcharge distribution have been studied for H_2CN radical isomers formed by addition ofa H atom (or an electron) to HCN (or HNC) molecule.

  用量子化学从头计算法研究了HCN、HNC分子与H原子和电子加成生成的H_2CN自由基异构体的最低总能量构象和凈电荷分布。

• The rapid development of modern quantum chemical theory at ab initio level has also led to the rapid development of theoretical study on nonlinear optical properties of molecular materials.

  在理论研究方面，由于从头计算量子化学理论方法的迅速发展，使得对分子材料非线性光学性质的理论研究得以迅速发展。

• The calculation results for the lattice constant, bulk modulus, cohesive and electronic band structure agree with that results of ah initio pseudpotential method.

  对于平衡晶格常数、体模量、结合能和能带结构的计算结果与从头算赝势方法较接近；

• Two different symmetric configurations in the electronic structure of propadiene molecule are calculated by adopting PSHONDO SCF full electronic ab initio calculation.

  采用PSHONDO- SCF全电子从头计算程序，对丙二烯分子的两种不同对称性构型的电子结构进行计算。

• To find unknown protein-coding genes, annotation pipelines use a combination of ab initio gene prediction and similarity to experimentally confirmed genes or proteins.

  为了找出编码蛋白质的基因，注释流程结合了「从头开始的基因预测方法」和「与已知基因相似性比较」这两种方法。

• The ab initio method, which is theoretically accurate, is applied to calculate the energy band structure of diamond. The results obtained is in good agreement with the experimental values.

  本文利用理论上严格的从头算方法计算了金刚石的能带，得到了与实验基本一致的结果。

• 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B_2C_3簇各种可能的空间结构，计算了相应的振动光谱和结合能。

• It is very easy to apply this optimization approach to various semi-empirical and ab initio molecular orbital calculation.

  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。

• Ab initio calculations are performed, using a slab model with 6 atom-layers, to investigate the character of clean surface, surface with vacancy.

  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。

• 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；

• By using the ab initio molecular dynamics method, we have studied the structural properties of liquid gallium at high temperature and high density.

  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。

• Ab initio molecular orbital and density functional theory (DFT) in conjunction with different basis sets calculations were performed to study the N-H... o blue-shifted hydrogen bond in the HNO dimer.

  利用分子轨道从头算理论和密度泛函理论结合不同理论基组对于N -H…O蓝移氢键进行了详细的研究。

• 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.

  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。

• We report the Young's modulus of a series single-wall carbon nanotubes (armchair type and zigzag type) and BN zigzag type nanotubes on the basis of ab initio theory.

  基于第一性原理计算了一系列单壁碳纳米管(椅型、锯齿型)和氮化硼锯齿型纳米管的杨氏模量。

• The third part analyzes the genome structure of Arabidopsis thaliana and develops an ab initio eukaryotic gene recognition program.

  论文的第三部分是真核生物基因识别和基因组结构分析。

• 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。

• With such a system one can run short ab initio molecular dynamics simulations for perhaps up to 100 ps.

  在这样的体系里面，可以进行一个短的从头算来进行分子动力学模拟，或许可以达到100ps。

• 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B_8N _(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。

• The reaction of HNO with o radical was investigated by density functional theory (DFT) and ab initio methods.

  用密度泛函理论(DFT)和从头算方法，对HNO与O自由基反应进行了研究。

• The article elaborates the method of adding pseudo - potential to ab initio calculation to solve problems in multi - electron system.

  文章介绍了在从头计算方法中加入赝势来求解多电子体系问题的方法。

• 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。

• An interesting area for the future is the application and development of classical potentials that have been trained through, for example, machine learning on ab initio data.

  在未来，一个有趣的方面是它的应用和经典分子潜力的发展，这种潜能可以通过机器学习从头算数据来训练。

• Ab initio DFT/B3LYP calculations at 6—31G basis set level were carried out for the possible product radicals of guanine attacked by·OH.

  采用密度泛函（DFT）理论中B3LYP方法在6—31G基组水平上对鸟嘌呤（G）受羟基自由基进攻形成的各种可能产物自由基进行几何全优化。