量子化学

原子团簇N8的分子模型设计与量子化学计算

Molecular Model Design and Quantum Chemistry Calculation of Cluster N_8

N，N-二（8-羟基-5-喹啉甲基）甘氨酸乙酯的量子化学研究

Studies on N , N-bis ( 8-hydroxy-5-quinolinemethyl ) glycine ethylester in quantum chemistry

C（24）团簇异构体的量子化学计算

Quantum chemical investigation of C_ ( 24 ) clusters isomers

CO在铑上化学吸附的量子化学

Quantum Chemical Study of CO Chemisorption on Metal-Oxide Promoted Rh Catalysts

镜像DNA回文结构的量子化学研究

Theoretical Analysis of Mirror-image and Palindrome DNA

高级量子化学从头计算法研究N2和H2O分子间相互作用

High Level Ab Initio MO Study on the H_2O Interacting with N_2

金属表面上H2吸附势能面的量子化学计算

LEPS Potential Surface Computation of Adsorption of H_2 on Ni , Cu Metal and Bimetallic Clusters

Li在聚乙炔链间迁移对垂直电导率影响的量子化学讨论

Quantum Chemistry Discussion of the Influence of Li Migration Between the Polyacetylene Chains on the Perpendicular Conductivity

本文报道了一种由量子化学方法获得的笛卡尔力场Fx矩阵转换成内坐标力场Fr矩阵的方法。

This paper reports a transformational method and programme of force constants from Cartesian to internal coordinates .

四元环芳香体系N2S2的量子化学计算研究

The Calculating Studies of Quantum Chemistry on Four Membered N_2S_2 Ring Aromatic System

16α取代雌二醇与雌激素受体ER结合活性的量子化学研究

Quantum chemistry study on the relative binding affinities of 16 α - substituted estradiol derivatives

几种稠环芳烃EL材料的量子化学研究

Quantum Chemistry Study on Several Fused Ring Arene EL Materials

用量子化学的方法研究烷基糖苷反应的机理，计算表明：4号位的C具有较高的正电性，而反应历程的计算表明该反应是个活化能比较高的反应。

It is tried to explain the mechanism with quantum chemistry with the results that C4 has high positive electricity and the reaction has high activation energy .

本文利用量子化学从头算法对C2与H2O，H2S的反应进行了详细的研究。

In this thesis , we explore the detailed reaction mechanism of C2 with H2O , H2S in theoretical perspective .

Ni（Ⅱ）-（5-Br-PADAP）2配合物的量子化学研究

Quantum Chemistry Study on Ni ( II ) Coordination Compound with 5-Br-PADAP

一个硫脲Schiff碱化合物的实验和量子化学研究

Experimental and Quantum Chemical Studies on A Schiff Base Containing Thiocarbamide Group

BH2~+与C2H2反应势能面的量子化学研究

Quantum-chemical Investigation on the Potential Energy Surface of the Reaction of BH_2 ~ + with C_2H_2

本文通过对BDNA分子中互补碱基对AT、GC水合作用的量子化学计算以及最优化处理求得了它们水合作用的最优配位模式。

The optimal co-ordination mode for the hydration of complementary bases G-C , A-T in B-DNA molecule has been derived by using quantum chemical calculations and empirical potential energy functions .

SN2′和SE2′反应过渡态的量子化学模型探讨

Study of the quantum chemistry model of sn2 ' and Se 2 ' reaction transition states

O-XC6H4HgCl质子分解反应历程的量子化学研究

A quantum-chemical study on proton decomposition mechanism of o-xc_6h_4hgcl

含金络合离子[Au（Sb2S4）]~-在高岭石表面吸附的量子化学研究

Quantum chemical study on adsorption of [ au ( sb_2s_4 ) ] ~ - on kaolinite surface

星际分子CH3CO~+与其等电子体系BH3CO的量子化学研究

A quantum chemical study on the interstellar molecule ch_3co + and its iso-electron system bh_3co

腈类与BH3络合的量子化学研究

Quantum Chemical Study of Complexes Between Some Nitriles and BH_3

1,3-双亲性负离子与BH3配位的量子化学研究

Quantum Chemical Study on Complex between BH_3 and 1 , 3-Ambident Anion

量子化学半经验法下E-R定域化方法的研究

Studies of E-R method based on semi-empirical methods in Quantum Chemistry

对氨基苯甲酸酯类的紫外吸收性能的定量构效关系Ⅰ.化合物的合成及其PPP法量子化学计算

Quantitative Structure-Activity Relationship to the UV Absorbing of p-Aminobenzoates ⅰ . Synthesis of Compounds and PPP Quantum-Chemical Calculation

MnO2催化氧还原的量子化学研究

Study of Oxygen Reduction Catalyzed by MnO_2 in the Light of Quantum Chemistry

利用质谱分析结果结合量子化学ABINITIO方法，研究甲醇缩合脱水的反应过程。

Mass Spectrometry and quantum chemistry ab initio method have been used to study the reactivity of the methanol dehydration .

应用量子化学从头计算法，在QCISD／6－31G水平上对在煤转化等离子体反应器的工作气体Ar和H2进行了量子化学计算。

By using ab initio method at QCISD / 6-31G level , working-gas .

量子化学在合成CLT酸中的应用（Ⅱ）&工艺步骤的简化

Application of Quantum Chemistry in Synthesis of CLT Acid (ⅱ)── Simplification of the Technological Process