Topological indices are the real number of a molecular structure obtained via molecular graph G. Topological indices are used for QSPR, QSAR and structural design in chemistry, nanotechnology, and pharmacology. Moreover, physicochemical properties such as the boiling point, the enthalpy of vaporization, and stability can be estimated by QSAR/QSPR models. In this study, the QSPR (Quantitative St...

  Objective(s): A fast and reliable evaluation of the binding energy from a single conformation of a molecular complex is an important practical task. Artificial neural networks (ANNs) are strong tools for predicting nonlinear functions which are used in this paper to predict binding energy. We proposed a structure that obtains binding energy using physicochemical molecular descripti...

Quantitative structure-property relationship (QSPR) for estimating the adsorption of aliphatic alcohols onto activated carbon were developed using substructural molecular fragments (SMF) method. The adsorption capacity of activated carbon (gr/100grC) for 150 aliphatic alcohols onto activated carbon (AC) is studied under equilibrium conditions. Forward and backwards stepwise regression variable ...

this paper presents density functional theory and non-equilibrium green’s function based first principles calculations to explore the sensing property of adenine and thymine based hetero-junction chins for ammonia and phosphine gas molecules. this modeling and simulation technique plays an important and crucial role in the fast growing semiconductor based nanotechnology field. the hetero-juncti...