Computers & chemistry最新文献_第4页

Bioinformatics—from Genomes to Drugs 生物信息学——从基因组到药物

Computers & chemistry Pub Date : 2002-06-01 DOI: 10.1016/S0097-8485(02)00018-9

James Crabbe

引用次数: 0

The phototoxicity of polycyclic aromatic hydrocarbons: a theoretical study of excited states and correlation to experiment 多环芳烃的光毒性:激发态的理论研究及与实验的关联

Computers & chemistry Pub Date : 2002-06-01 DOI: 10.1016/S0097-8485(02)00002-5

Leon D. Betowski, Mark Enlow , Lee Riddick

引用次数: 19

A tool for the interactive 3D visualization of electronic structure in molecules and solids 分子和固体中电子结构的交互式三维可视化工具

Computers & chemistry Pub Date : 2002-06-01 DOI: 10.1016/S0097-8485(01)00120-6

Timothy B. Terriberry , David F. Cox , Doug A. Bowman

引用次数: 43

Universal basis sets for low-lying excited states of some positive and negative ions 一些正负离子低洼激发态的通用基集

Computers & chemistry Pub Date : 2002-06-01 DOI: 10.1016/S0097-8485(02)00015-3

F.E. Jorge, C.L. Barros

引用次数: 2

New Publications 新的出版物

Computers & chemistry Pub Date : 2002-06-01 DOI: 10.1016/S0097-8485(02)00037-2

引用次数: 0

‘kinfitsim’—a software to fit kinetic data to a user selected mechanism kinfitsim是一款将动力学数据与用户选择的机构相匹配的软件

Computers & chemistry Pub Date : 2002-06-01 DOI: 10.1016/S0097-8485(02)00014-1

I.B. Svir , O.V. Klymenko , M.S. Platz

引用次数: 24

Artificial neural network method for predicting protein secondary structure content 预测蛋白质二级结构含量的人工神经网络方法

Computers & chemistry Pub Date : 2002-06-01 DOI: 10.1016/S0097-8485(01)00125-5

Yu-Dong Cai , Xiao-Jun Liu , Xue-biao Xu , Kuo-Chen Chou

引用次数: 19

Computer simulation studies on significance of lipid polar head orientation 脂质极性头取向意义的计算机模拟研究

Computers & chemistry Pub Date : 2002-06-01 DOI: 10.1016/S0097-8485(01)00127-9

Krystian Kubica

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引用次数: 16

A comparison of the multistep consecutive reduction mode with the multicomponent system reduction mode in cyclic voltammetry 循环伏安法中多步连续还原模式与多组分体系还原模式的比较

Computers & chemistry Pub Date : 2002-06-01 DOI: 10.1016/S0097-8485(01)00124-3

Przemysław Sanecki, Piotr Skitał

引用次数: 10

A graph-theoretic method to identify candidate mechanisms for deriving the rate law of a catalytic reaction 一种图论方法，用于确定推导催化反应速率定律的候选机制

Computers & chemistry Pub Date : 2002-02-01 DOI: 10.1016/S0097-8485(01)00119-X

L.T Fan , B Bertók , F Friedler

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引用次数: 63