OALib 期刊
  OALib Journal (ISSN Print: 2333-9705, ISSN Online: 2333-9721)是一本多合一的开源期刊,以同行评审的方式出版发行文章,其所涵盖的研究领域多达311种领域。本刊发表的全部文章均可在期刊网站上免费阅读、下载、引用和传播。单篇文章出版费用为99美元。详情请咨询[email protected] 或 QQ: 3279437679。现在就去投稿!
               文章 | 目标与领域 | 读者指南 | 编委 | 文章版面费检索             


Mar 14, 2016Open    AccessArticle

Quantitative Structure Activity Relationship Analysis of Selected Chalcone Derivatives as Mycobacterium tuberculosis Inhibitors

Alisi Ikechukwu Ogadimma, Uzairu Adamu
In order to gain further insights into the structural requirements for anti-tuberculosis activity by chalcone derivatives of 1,3-diphenylprop-2-ene-1-one, quantitative structure activity relationship (QSAR) was performed using genetic function approximation (GFA). Geometry optimization was achieved at the density functional theory (DFT) level using Becke’s three-parameter Lee-Yang- Parr hybrid functional (B3LYP) in combination with the 6-31G* basis set. Subsequently, quantum chemical and molecul...

Sep 22, 2015Open    AccessArticle

Comparison between Modeling of Cetirizine Solubility Using Different Approaches: Semi-Empirical Density Based Correlations vs. Peng-Robinson EoS

Mostafa Lashkarbolooki, Ali Zeinolabedini Hezave
The tunable nature of the solubility of various compounds, including molecules of pharmaceutical and biological interest, in supercritical fluids (SCFs) makes SCF extraction technology attractive for many separation and purification processes. Among the different influencing parameters, the most important one in the supercritical based processes is the knowledge of solubility of model solute. But, experimental measurement of the solubility of all pharmaceuticals in wide ranges of temperature and...

Sep 24, 2014Open    AccessArticle

Some Thoughts on Logic and Intuition in Science and Chemical Engineering

Christo Boyadjiev
The role of the logic and intuition in the chemical engineering is presented. Basic rules of logic in chemical engineering are used: “Construction of mathematical models of chemical engineering structures use the general rules (approximations) of the continuous media mechanics” and “A full correspondence between physical effects and mathematical operators (in the form of functions and their derivatives) in the mathematical models”. The basic mathematical operators as gradient, divergence and Lap...

Jun 23, 2014Open    AccessArticle

Non-Linear Optical Properties of Substituted Hexatriene: AM1 and ab Initio Quantum Chemical Calculations

Nouar Sofiane Labidi

We report ab initio studies of the dipole polarizabilities (α) and first static hyperpolarizabilities (β) for a set of substituted hexatriene in which electron donating (D) and electron accepting (A) groups were introduced either end parts of the hexatriene chain NO2-(CH=CH)3-D. Geometries of all molecules were optimized at the Hartree-Fock HF/6-311 G(2d,p) level of theory. Polarizabilities of these molecules w