initio

An ab initio calculation was performed on the study of electronic states of MoCl_2~ ( 2+) and MoCl_4 using relativistic effective core potential ( RECP) for molybdenum, and non-relativistic ECP for chlorine.

应用相对论等效实势（ECP）从头计算方法（HF+CI）研究了钼原子簇碎片MoCl2~（2+）和MoCl4的电子结构及其反应活性。

An ab Initio Study of Vibrational Spectra of Nitrous Acid Isomers

亚硝酸异构体振动光谱的从头计算研究

For the ab initio molecular dynamics studies on the unimoleculars decomposition of the four tetrazole derivatives, dissociation trajectories are simulated at different temperatures using the VASP package.

借助于VASP程序包，我们分别对不同温度下的反应轨迹进行了分子动力学模拟计算。

The agreement was declared void ab initio.

此协议自一开始就被宣布无效。

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.

Studies on the nuclear spin-spin coupling constants by using ab initio natural hybrid orbitals

NMR偶合常数的从头算级别自然杂化轨道研究

The anisotropy which is neglected in CFT calculations is considered in ab initio ones.

进一步计算杂质Cr3十进入A12O3后对周围晶格的影响,发现Cr3+对其第三近邻原子的影响仍不可忽略.

Surface Diffusion of a Hydrogen Atom on Smooth Lithium ( 100) Surface Using ab initio Cluster Study

氢原子在平坦金属锂（100）面上表面扩散行为的AB INITIO研究

It is of great interest in computational and theoretical chemistry to investigate the chemical reactions and determine the reaction mechanism by using ab initio quantum chemistry calculations recently.

目前，利用量子化学从头算来研究化学反应，确定化学反应的机理是理论和计算化学的一个重要课题。

The energy bands and density of states were calculated using the VASP ab-initio simulation package program.

在此基础上计算了化合物的能带结构和电子能态密度.

The later one, named as ab initio prediction method, can forecast the recognition sequence independently.

基于人工智能的方法又称从头预测算法, 可相对独立地对待识别序列进行预测.

Ab initio theoretical study of the hetero Diels-Alder reactions of 1,3-butadiene and furan with thioformaldehyde

1,3-丁二烯及呋喃与硫甲醛杂Diels-Alder反应的理论研究

For the studies described in the second chapter, reaction pathways and free energy barriers for the model reaction of the peptide bond synthesis were studied by performing Ab initio calculation.

第二章中我们运用量子化学从头算的方法研究了由肽酰转移酶催化肽键形成的模型反应，并估算了各个反应的自由能垒。

An invalid or canceled contract is not legally binding ab initio.

第五十六条无效的合同或者被撤销的合同自始没有法律约束力.

We assume that the sex of the lion is ab initio _ indeterminate.

我们假设狮子的性别在一开始是不确定的.

So we can use ab initio method and DFT to describe electronic structure of molecule and atomic group. Using Dewar, Chatt, and Duncanson's ( BCD) model can count out the interaction energy between molecular orbit and metal state.

我们利用从头计算法和密度泛函方法描述分子以及原子团簇的电子结构，采用Dewar，Chatt，和Duncanson（DCD）模型可计算出分子轨道与金属态的相互作用能。

Thus we adopted the ab initio folding method to construct these two structures.

因此本工作采取从头折叠的方式构建这两段三维结构。

Theoretical Study of the Ion-pair Formation Process Li+ I_2 → Li~++ I_2~-: Ab initio PES and Reaction Probability

离子对生成反应Li+I2→Li~++I2~-的理论研究：从头算势能面和反应几率

In this work we present the detailed results about the studies of the multiphoton ionization of ammonia-alcohol clusters, which were performed by using a molecular beam, the laser multiphoton ionization and a time-of-flight mass spectrometer as well as ab initio calculations.

本论文中，作者通过激光、分子束和飞行时间质谱并结合从头算理论对氨与醇的二元氢键团簇的多光子电离作了系统的研究。

An Ab Initio MO Study of the Microscopic Branching Mechanism for Reaction H+ ClF → HCl+ F

H+ClF→HCl+F微观分支反应机理的从头算分子轨道法研究

Study of Electronic Structures of Silicic Acid Using the Ab Initio Method

水合硅酸分子电子结构的从头算与基组效应研究

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 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

Ab initio studies of the reaction pathways and free energy barrier for alkaline hydrolysis of formamide

甲酰胺碱性水解历程与活化自由能的理论计算

First principle ab initio calculation of the electronic structure of protein molecule

蛋白质分子电子结构的第一性原理从头计算

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

采用密度泛函（DFT）理论中B3LYP方法在6&31G基组水平上对胸腺嘧啶（thymine，简写为“T”）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。

It was found that each reaction step is moderately endothermic. However, the calculated activation barriers are relatively high. Even at 500K, no formaldehyde formation was observed in our ab initio MD simulations.

研究发现，每一步反应过程都是较吸热的，而反应的活化能也相对氧化反应高，即使在500K温度下的MD也未发现有甲醛分子生成。

Ab Initio Studies on Some Borane Ions and Their Derivatives

一些硼烷离子及其衍生物的理论研究

Ab initio simulation on thermodynamic equation of state of fcc aluminum under high temperature and pressure

从头算方法研究面心立方铝在高温高压下的热力学状态方程

Ab initio Study of Adsorption and Surface Diffusion of a Hydrogen Atom Near the Step on a Stepped Lithium Surface

氢原子在金属锂表面台阶附近吸附和表面扩散行为的AB INITIO研究