Computers and Applied Chemistry 2009 Issue 5 Studies on structures and properties of capsaicin by density functional theory method

Studies on structures and properties of capsaicin by density functional theory method
Chen Hong;Chen Jisheng;Ding Xiaoqin;Ding Junjie;Fan Qiping

..............page:529-533

The influence of topological steric effect index of substituent on the acidity of substitutedimidazolium ionic liquid
Yuan Hua;Cao Chenzhong;Zeng Rongjin

..............page:534-538

Particle-wall interaction model in discrete simulation
Shen Guofei;Wang Limin;Ge Wei;Li Xipeng

..............page:539-544

Predicting hydrogen storage capabilities of MOFs using molecular simulation method
Fu Jia;Li Xiaofeng;Zhao Lifeng;Sun Huai

..............page:545-548

Hybrid ant colony algorithm and its application to QSAR for toxicities of organic substance
Zhang Xiaoguang;Li Shaojun;Liu Mandan

..............page:549-552

X-ray diffraction experimental data treatment and analysis on aqueous solution
Xu Jixiang;Fang Yan;Fang Chunhui

..............page:553-556

A study of predicting the subfamily of hydrolase based on modified pseudo-amino acid composition
Zhang Guangya;Qiu Peiran;Ge Huihua;Fang Baishan

..............page:557-560

Synthetic fingerprint of traditional Chinese medicines with multiple-dimensional chromatogram
Feng Qiyu;Cao Yuhua;Gong Lidong

..............page:561-565

Voltammetric behavior of dopamine at poly(o-aminophen01)/nickel modified carbon paste electrode
Chi Yuxia;Wang Yinglong;Zhu Zhaoyou

..............page:566-570

Theoretical study of the interaction between general anaesthetic-propofol and metal cations
Dong Xueling;Xia Huimin;Zhang Weiping;Zhang Shihai;Wang Hong

..............page:571-574

Quantum chemistry study of QSAR between the relative binding affinities and 17α substituted estradiol
Gu Yunlan;Tao Jianqing;Fei Zhenghao;Li Baozong

..............page:575-578

Theoretical study on controlling side reaction using epoxyethane in the synthesis of sodium hydrosulfite
Huang Liqun;Wang Nuanqing;Wang Xueye

..............page:607-611

QSPR study of the chromatographic retention time(RRT)of polychlorinated biphenyls(PCBs)
Zhang Yuntao;Zhang WenJun

..............page:601-606

QSAR studies on basicity of nitrogen-containing compounds
Wang Lixin;Zhou Han;Wang Qingfeng;Shen Xizhou;Dai Zhenyu

..............page:597-600

Packie figures widely applied to the forecasting of fractionation accuracy of atmospheric crude oil tower product
Chu Xiuling;Qiu Ruchen;Ji Gang

..............page:594-596

Trimethylbenzene was refined from cracking C9 arenes by continuous distillation
Li Bo;Gu Zhenggui;Wu Rujun

..............page:589-593

The study on the on-line coordination of the double headers in the gasoline blending
Wang Feng;Guo Jinbiao;Zhang Lei

..............page:583-588

Research progress on the modeling methods of crude oil scheduling
Zou Laixi;Li Chufu;Zhang Yukun;He Xiaorong

..............page:579-582

Analysis of the mechanical behavior of polymer in an amorphous state under uniaxial extension condition through atomistic modeling
Wang Lili;Hu Wenjun;Liu Jian;Zhao Xiaoping

..............page:612-616

Centrifugal infiltration process of tubular porous preform by a Binary Alloy
Wang Kai;Li Yanhong;Su Yongkang;Hu Guoxin

..............page:617-622

The analysis of heat transfer performance for PTFE composite material
Xu Xianman;Yu Bin;Wang Bing

..............page:623-626

Application of the MATLAB in optimized simulation of the dry-salt and batch crystallization of sodium hex fluorosilicate
Cao Jinsong;Chen Kaixun;Wang Fangfang;Xi Xiaoming;Sun Zhihui

..............page:627-631

Synthesis,crystal structure and quantum chemistry of organotin coordinated complex{[n-Bu2Sn(O2CC5H3NCl)]2O}2
Wang Jianqiu;Zhang Fuxing;Kuang Daizhi;Feng Yonglan;Zhang Zhijian;Xu Zhifeng;Zeng Rongying

..............page:632-636

Spectrophotometric simultaneous determination of chromium and manganese in steel by LM-BP neural network methods
Zhai Hu;Chen Xiaoquan;Shao Huiying

..............page:637-640

Electronic structures and stabilities of Hf1-xCrxC and Hf1-xAlxC alloys
Liu Dongliang

..............page:641-644

Calibration transfer study of near-infrared spectra based on wavelet transform
Tan Chao;Qin Xin;Wu Tong

..............page:645-648

The application of statistica to the optimization of synthetic technology
Liu Ruijiang;Yu Xiaofeng;Zhang Yewang;Wen Chongwei

..............page:649-652

The design and development of structure parsing and naming system CAI of aliphatic hydrocarbon
Peng Tao;Li Xiaojie

..............page:653-656

The application of computer-aided calculation to the course design for principles of chemical engineering
Wu Xiaoyi;Wang Jingwen;Si Xiuli

..............page:657-660

An investrgation on the implication and the establishment of computational chemistry curriculum
Huang Zhengguo;Xu Meifang

..............page:661-664

The development of graduation project management system
Ai Ning;Song Zhengjiang;Liu Huijun;Zhou Huanhuai

..............page:665-668

The study of information management system of chemical laboratory
Liu Xijian;Xu Jingli;Tangbo Hejin;Yan Fanglong;Xiao Wenfa

..............page:669-672

Data filtering method and application based on auto-associative neural network
Cai Yi;Xu Yuan;Zhu Ounxiong

..............page:673-676

Molecular simulation studies on the structure directing effects of hydrate Na cation in the synthesis of microporous materials
Zhang Baoji;Ren Qiang

..............page:677-681

The study of the modeling method in the batch process production scheduling
Xia Maosen;Fang Wei;Wang Feng

..............page:682-686