in this paper, the structural properties of the b30n20 molecule have been investigated at b3lyp/6-31g (d) level of theory. the optimized structure and electronic properties calculations for the studiedmolecule have been performed using gaussian 03 program. a mathematical equation of third degreewas exploited for the correlation and exchange energy with the number of primitives. the naturalbondi...

semiconducting carbon nanofibers (cnf) are prepared from three different sources, i.e., acetylene, ethanol, and cotton by the chemical vapor deposition (cvd) process. these fibers are having rich elastic, engineering and conductivity properties. fresh self-compacting concrete (scc) flows into place and around obstructions under its own weight to fill the formwork completely and self-compact, wi...

density functional theory (dft) based calculations have been performed to examine the relaxations of tautomers of 4–hydroxy–6–methylpyridin–2(1h)–one (mpo), as a representative of pyridinone derivatives, at the fullerene (c60) surfaces. optimized molecular properties including energies, dipole moments and atomic scale quadrupole coupling constants (cq) have been evaluated to investigate the str...

the fact that the properties of a molecule are tightly connected to its structural  characteristics  is one of the fundamental concepts in chemistry. in this connection,  graph theory has been successfully applied in developing some relationships between topological indices and some thermodynamic properties. so ,  a novel method for computing the new descriptors to construct a quantitative rela...

nanocomposite materials have recently attracted increasing interests in the field of modelling. finite element modelling can be used for computation of bulk properties of polymer/clay nanocomposites. in this study, by   considering the structure of a nano-composite material, a quasi real model is proposed. the model has been used to predict the elastic constants by selection of suitable element...