化学计算

因为通过化学计算它总是和，其他物质的浓度相关。

Because it 's always related to the concentration of all the other species by stoichiometry .

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 .

基于Web的化学计算平台有效的解决了这些问题。

Web based Chemometrics remote calculation platform gives the elegant solution .

C（24）团簇异构体的量子化学计算

Quantum chemical investigation of C_ ( 24 ) clusters isomers

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

CO2热力学性质的量子化学计算

The Quantum Chemistry Calculation of the Thermodynamics for CO_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

双核Zn（II）配合物的合成与量子化学计算

Synthesis and Quantum Chemistry Calculation of a Novel Bridged Binuclear Zinc ( II ) Complex

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

显然，IR、NMR的量子化学计算可为确定化合物的结构提供一种新的工具。

Apparently , quantum chemistry calculation of NMR and IR may present a new tool to determine the structures of the compounds .

通过氧鎓离子化学计算了一次强太阳耀斑扰动期间低纬度（28°38′N）D层顶NO浓度。

Based on the oxonium ion chemistry , the NO density profiles in the low-latitude ( 28 ° 38'N ) upper D-region during a large solar flare are estimated .

通过化学计算，首次证明了液相沉淀反应体系的pH值与Fe3+浓度对数lg[Fe3+]成线性关系。

The linear relationship between pH value of liquid precipitation system and lg [ Fe 3 + ] has been proven for the first time by chemical calculations .

量子化学计算方法中的从头计算法（ABINITIO）在理论上最严格，计算结果最精确。近年来，随着计算机运算速度的不断提高，ABINITIO方法已成为国际量子化学计算的主流。

As widely known , ab initio calculation method is theoretically strict due to precise computation results .

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

用电化学方法测定了异喹啉及其衍生物的缓蚀效率，用HMO、CNDO法作量子化学计算表明：随着N原子负净电荷的减少，缓蚀效率提高；

Abstract The structure parameters and corrosion inhibition of isoquinolines were determined by HMO , CNDO and electrochemical methods .

结果表明：通过溶液化学计算可确定阴离子捕收剂正浮选脱硅时捕收剂，分散剂和pH三者之间的匹配关系；

The fundamentals involved the technologies were studied . The relationship of collectors , dispersant and pH can be determined by solution chemical calculation in the direct flotation of bauxite by anionic collectors .

PMBP缩邻氨基酚席夫碱的量子化学计算与研究

Quantum Chemistry Calculation of Schiff Base Derived from PMBP with o-Aminophenol

但通过量子化学计算我们发现，该交联反应中，因△G＞0，所以Tyr.自由基的链式反应不能进行下去，因而自由基假说存在缺陷。

By calculations , we find that the reaction between Tyr . and Tyr cannot occur because of its Gibbs free energy AG > 0 , which testify the defect of the free radical theory .

Sn~+离子注入PbTe的结构及其量子化学计算研究

Quantum Chemistry Study on the Structural Characteristics of PbTe Thermoelectric Material with Sn Ion Implantation

运用密度泛函理论（DFT）B3LYP方法，取631G基组，对苯氧乙酸类浮选抑制剂分子进行了量子化学计算。

Quantum chemistry of phenoxy acetic acids depressants was studied at B3LYP / 6-31G ~ level by density functional theory ( DFT ) .

通过化学计算，进行了构象搜索，最后得到了化合物P2的两种构象异构体。

We carried out the conformational analysis using chemical calculation , finally we obtained two preferred conformations and energy values of the compound P2 .

反式-PtHL2X配合物中Pt&H核自旋偶合常数的量子化学计算

The Quantum Chemical Calculation of Nuclear Spin Coupling Constants between Platinum and Hydrogen in trans-PtHL_2X Complexes

高温及超临界条件下MgCl2与CaCl2水溶液中离子水化与缔合的量子化学计算

Quantum Chemical Calculations on the Hydration and Association of MgCl_2 and CaCl_2 Solutions at High and Supercritical Temperatures

用量子化学计算方法对O（3P）与C2H2的反应进行了研究。

By means of quantum chemical study , the reaction between O (( ~ 3P )) and C_2H_2 was studied .

梯度涂层表面的钙磷比n（Ca）／n（P）为1.69，接近HA理论化学计算值1.67；

The n ( Ca ) / n ( P ) ratio in the surface of as-sputtered coatings was 1.69 which was close to the stoichiometric n ( Ca ) / n ( P ) ratio ( 1.67 ) of HA .

同时，本研究首次发现群多普利和卡培他滨在溶液中存在多种构象异构体，并通过NMR实验和量子化学计算阐明了其立体结构。

Furthermore , we also found the presence of a variety conformers in solution of capecitabine and trandolapril , and then elucidated its stereostructure by NMR spectroscopy and quantum chemistry calculation for the first time .

我们共设计合成了五种不同结构的PI，发现其电化学性能主要与酸酐单体的结构有关，对此我们采用化学计算的方法给出了定性解释。

We designed and synthesized five PI samples with different structure , found that the electrochemical performance of PI is mainly associated with the dianhydride component , which is explained qualitatively from the aspect of theoretical calculation .

在理论计算中，主要的有包括更精确的量子化学计算和经典分子动力学方法，其中包括量子化学计算的半经验方法和从头计算方法，如HF和DFT方法。

In the theoretical calculations , mainly including more accurate quantum chemical calculations and classical molecular dynamics method , including the semi-empirical quantum chemical calculations and abinitio methods , such as HF and DFT methods .

对氧化型、还原型及非活性形式铁超氧化物歧化酶Fe-SOD活性中心进行了量子化学计算和比较。

The quantum chemical calculation has been performed on the active site geometries of iron-containing superoxide dismutase ( Fe-SOD ) .

对模拟含亚铁血红素蛋白质活性中心，通式为FeP（L1）（L2）的电子结构进行了量子化学计算。

A quantum-chemical calculation was carried out for the electronic structure of coordination compounds of general formula : FeP ( L_1 )( L_2 ) modelling the active sites of number of hemoproteins .