initio是什么意思   initio怎么读

initio单词基本解析：

initio变化用词：

initio英英释义：

initio中文词源：

initio用法和例句：

initio

The ab initio Confirmation of "the Principle of the Smallest Bond Order"--Nitro Derivatives of Benzene and Aminobenzene

"最小键级原理"的从头算证实--苯和苯胺类硝基衍生物

AB INITIO COMPUTATIONS OF CHRYSENE AND 5-METHYLCHRYSENE

(艹屈)和5-甲基(艹屈)的ab initio计算

- Semiempirical calculations are much faster than their ab initio counterparts.

+ 半经验计算比第一原理计算快很多。

AB INITIO STUDY OF 1,2 DISELENOSQUARIC ACID

1,2-二硒方酸的从头计算

An Ab Initio Study on Nonlinear Optical Properties of Squarates

1,2方酸衍生物非线性光学性质的从头算研究

Ab Initio Study on Hydrogen Bonding Clusters between 1,4-dioxane and Ammonia

1,4-二氧六环和氨分子氢键团簇的从头算

Ab Initio Researches on the Photoreaction Mechanism of the Single Bond Rotation of 3-Hydroxy acrolein

3-羟基丙烯醛单键旋转异构光反应机理的从头算研究

Ab Initio Study of B_4C_2, B_2C_4 Clusters

B_4C_2、B_2C_4簇的从头算研究

Study of Ab Initio and DFT in CH_3NHCH_3-BH_3 System

CH_3NHCH_3-BH_3体系的ab initio与DFT研究

Valence Electron Only AB Initio and CI Studies on the Interaction Between Cu_2 Cluster and H_2

Cu_2与H_2分子的相互作用的价轨道从头计算及Cl研究

Ab initio Calculations on Fe_2S_2 (SH)_4~(2-,3-)

Fe_2S_2(SH)_4~(2-,3-)的从头计算

Ab Initio Calculations on Fe_2S_2Cl_4~(2-)

Fe_2S_2Cl_4~(2-)电子结构的从头计算

Ab Initio Calculations on HC_nS~- and HSC_n~- Cluster Ions

HC_nS~-与HSC_n~-簇离子的量子化学从头计算

AB INITIO STUDIES ON THE ELECTRONIC STRUCTURES OF METALLOCARBOHEDRENE Hf 8C 12 CLUSTER ?

Hf_8C_(12)金属碳多面体电子结构的从头计算研究

Ab Initio Study on the Geometries and Reaction Activities of HPXF(X=Li, Na)

HPXF(X=Li,Na)的构型及反应性能的从头算研究

The Ab initio Study of Molecular Water Adsorption on Cu(100)

H_2O在Cu(100)表面吸附的从头算研究

THE AB INITIO QUANTUM CHEMICAL CALCULATIONS OF MgH~+ AND Mg_2H~+

MgH~+,Mg_2H~+量子化学从头计算的研究

ab initio CALCULATION OF Mo_2

Mo_2分子的ab initio研究

Ab initio Study of Hydrogen Bonding Cluster NH3-CHOH

NH_3-CH_3OH氢键团簇体系的从头计算研究

An ab initio Study on Proton Transfer Reactions of NH_3R~++NHR_2(R=H,CH_3)

NH_3R~++NHR_2(R=H,CH_3)体系质子传递反应的从头算研究

Ab Initio Study on Potential Energy Function and Vertical Ionization Potential for PuH Molecule

PuH分子的势能函数与垂直电离势的理论计算

Ab initio Study on Molecular Structure and Vertical Ionization Potential for PuN

PuN分子的结构与垂直电离势的理论计算

Ab initio Study on Potential Energy Function and Vertical Ionization Potential for PuO Molecule

PuO分子势能函数与垂直电离势的量子化学计算

AB INITIO STUDIES ON THE MOLECULAR COMPLEXES BETWEEN SOF_2 AND NH_3 OR CH_2NH_2

SOF_2与NH_3,CH_3NH_2分子络合物的从头计算研究

The bad side of ''[[ab initio]]'' methods is their cost.They often take enormous amounts of computer time, memory, and disk space.

[[第一原理]]计算的主要缺点是运算量巨大，往往需要大量的计算时间、内存和磁盘空间。

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 Study of the Adsorption of CO on a Zn_4O_4 Cluster

一氧化碳在原子簇Zn_4O_4上吸附的从头算研究

Relativistic Pseudopotential Ab Initio Study of Boron Halides

三卤化硼的相对论赝势ab initio研究

Keywords Propene;Methylcyclopentane;Ab initio Mo method;UMP_2;

丙烯;甲基环戊烷;从头算分子轨道法;UMP_2;

Mass spectrum of laser ionized diethyl ether clusters studied with ab initio calculation

乙醚团簇的激光电离质谱及从头计算

Keywords chlorine dioxide;phenol;single electron transfer;ab initio;

二氧化氯;苯酚;单电子转移反应;从头算;

Keywords silica;aerogel;electron spectrum;ab initio;size effect;

二氧化硅;气凝胶;电子能谱;从头算;尺寸效应;

Keywords DPDS;DBDS;Density functional theory;ab initio;Molecular orbital index;

二苯二硫;二苄二硫;密度泛函理论;从头计算法;分子轨道指数;

Keywords Tautomerism;Solvent effect;SCRF;Ab initio calculation;

互变异构;溶剂效应;自洽反应场;从头算;

Keywords ab initio;bivalent cations;active site;interaction;imidazole;

从头算;二价金属离子;活性位点;相互作用;咪唑;

Keywords ab initio;Valence bood structure;potential energy;

从头算;价健结构;势能;

Keywords Ab initio;Cluster;Beryllium borides;Stability;

从头算;原子簇;铍硼化合物;稳定性;

Keywords Ab initio;Biradical CF_2;Ozone;Reaction mechanism;Potential curve;

从头算;双自由基CF_2;臭氧;反应机理;势能剖面;

Keywords ab initio;density functional method;confonnation;gauche effect;

从头算;密度泛函;构象;旁式效应;

Keywords Ab initio;Urea;Polyurea;Nonlinear Optical property;Dipole moment;

从头算;尿素;聚脲;非线性光学极化率;偶极矩;

Keywords Ah initio;Nitryl hydride;Isomerization;

从头算;硝基氢;异构化;

Keywords Ab Initio anthracene phenanthrene dipole polarizability DFT;

从头算;蒽;菲;极化率;密度泛函;

Keywords Ab initio;blue shifting H-bonds;NBO;hyperconjugative;rehybridization;

从头算;蓝移氢键;自然键轨道分析;超共轭;重杂化;

ab initio molecular dynamics

从头算分子动力学

ab initio molecular dynamics (AIMD)

从头算分子动力学（AIMD）

Application of ab initio calculation in photo-CIDNP investigation of croton aldehyde through biradical intermediate

从头算法在巴豆醛的双自由基反应CIDNP研究中的应用

ab initio theoretical method

从头算理论方法

Keywords ab initio;vibration spectroscopy;conformation;n-nonane;

从头计算;振动光谱;构象;正壬烷;

Study of Raman Spectra by ab initio Calculation and Experiment on Guaicol(CH 3OC 6H 4OH)

从头计算和实验研究邻甲氧基酸(CH_3OC_6H_4OH)Raman光谱

Ab initio investigation of structures and stability of GanNm Clusters

从头计算对GanNm团簇的结构与稳定性的研究

ab initio calculation method

从头计算方法

Keywords ab initio .polyacetylene;thermal isomerization;biradical defect;

从头计算方法;聚乙炔;热异构;双极缺陷;

An Ab Initio Investigation of the Molecular Orbital and Stabilization Energy for Substituted Lithium Carbene Cations

从头计算法研究取代锂卡宾正离子的分子轨道和稳定化能

Ab initio HF/6 31G calculations have been performed for the rearrangement mechanism of 1,2 shift in lithium allyl vinyl ether.

以从头算方法(631G基组)研究了烯丙基乙烯基醚锂化物发生乙烯基从氧到碳上的1,2迁移的机理。

The program of Ab Initio LCAO SCF MO Calculations Using GTF as Basis Sets

以高斯函数为基组的自洽场分子轨道从头计算程序

High-level Ab Initio Energy Divergences between Theoretical Optimized and Experimental Geometries

优化几何构型对高级别从头算能量的影响

Keywords TiSi_2;Bulk modulus;Ab initio;Ultrasoft pseudopotential;

体弹性模量;从头计算;超软赝势;

This demonstrates that our fitting method has a comparative accuracy with high level ab initio methods and also supports the conclusion that N-N bond dissociation is the dominant initial steps of gas-phase DMNA decomposition.

使用微正则变分过渡态计算了N-N键断裂反应速率常数,结果与文献实验值相一致,也表明校正拟合计算方法的正确性,同时也进一步证明了N-N键断裂为气相DMNA起始热分解的主要途径。

To be complementary to the template-based systems, we also design a novel ab initio domain prediction system, KemaDom.

其次，作为对基于模板方法的补充，我们设计了一个新的从头算预 测方法,KemaDom。

Ab Initio Study on Organic NLO Chromophores with Large Molecular First Hyperpolarizabilities

具有大分子第一超极化率的有机发色团的从头算研究

Ab initio Molecular Dynamics Study on Polarization Property of Selected Perovskite Structure Crystals

几种钙钛矿型晶体极化性能的从头算分子动力学研究

All constants appearing in the equations must be obtained beforehand from experimental data or ab initio calculations.

分子力学模型的所有常数均通过实验数据或[[第一原理]]计算结果得到。参数和方程的优化结果称为[[分子力场]]。

Molecular Symmetry and ab initio Calculation Program

分子对称性与从头计算程序

ab initio molecular orbital theory

分子轨道理论

Ab initio MO Study on the Reaction Mechanism of Reduction of Hypophosphorous Acid

分子轨道理论研究次亚磷酸的还原机理

By using an accurate ab initio MELD program, under the level of configuration interaction, the boundary radii of the first excited states of atoms from first-to fifth-row in the periodic table are evaluated.

利用MELD精密从头计算程序,在组态相互作用水平下,计算第一至第五周期元素的原子第一激发态的边界半径。

Electron property and isomerization reaction of pyridazine derivatives which were organic functional molecules were researched employing ab initio HF and (DFT)/B3LYP.

利用从头算ab initio HF和密度泛函理论(DFT)/B3LYP方法。

Ab initio molecular orbital and density functional theory (DFT) in conjunction with different basis sets calculations were performed to study the N-H...

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...

Ab Initio Investigation on Reaction of Ozone with Singlet Carbene

单态卡宾与臭氧反应机理的量子化学研究

Keywords Cluster;Iron phosphide;Structure analysis;Ab initio;

原子团簇;铁磷化物;结构分析;从头算;

Arbitration Clause is Separable and Enforceable in Contract that is Void Ab Initio, World Arbitration &Mediation Report, October, 1995.

参见王生长“仲裁协议及其效力确定”，载《仲裁与法律》2001年第5期。

The contract was void ab initio

合约从开始便已经无效

Keywords B;Al or Ga;Isomorphous substitution;Mordenite;Acidity;Ab initio;

同晶取代;丝光沸石;酸性;从头计算;

Keywords pyridone;disperse dye;ab initio calculation;tautomerize;

吡啶酮;分散染料;从头算;互变异构;

Ab Initio Calculations for HOSi~+ and HSiO~+

含硅分子离子HOSi~+与HSiO~+电子结构的从头计算研究

Quantum Chemical Calculation of Be~+,(BeO)~+ and (BeO_2)~+ by ab initio Method

含铍离子Be~+、(BeO)~+及(BeO_2)~+的从头计算研究

Ab initio Study on the Michael Addition Reaction Mechanism of Indole with Dimethyl Alkylidene Malonate

吲哚与亚烷基丙二酸二甲脂Michael加成反应机理的从头算研究

Theoretical Study on Tetrazole and Its Derivatives(8) Ab initio Study on Nitramino Derivatives of Tetrazole

四唑及其衍生物的理论研究(8)硝氨四唑衍生物的从头算

ab initio Studies on the Electronic Structure and Strains of Pagodanes

宝塔烷电子结构与张力的ab initio研究

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.

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。