We present a two-band model based on periodic Hückel theory, which is capable of predicting the existence and position of Dirac cones in the first Brillouin zone of an infinite class of two-dimensional periodic carbon networks, obtained by systematic perturbation of the graphene connectivity by bond decoration, that is by inclusion of arbitrary π-electron Hückel networks into each of the three ...

A simplified Hückel-type molecular-orbital (MO) model for the valence electrons of saturated hydrocarbons is proposed and the consequent eigenvalue spectrum considered. A first foundational result is obtained, which every chemist “knows”, namely that: alkanes are stable, with half their (Hückeltype MO) eigenvalues positive and half negative.

Hot potassium carbonate (PC) solution in comparison with amine solution had a decreased energy of regeneration and a high chemical solubility of . To present vapor and liquid equation (VLE) of this system and predict  solubility, the ion specific non-electrolyte Wilson-NRF local composition model (isNWN) was used in this study; the framework of this model was molecular. Therefore, it was suitab...

Qualitative molecular orbital theory is central to our understanding of the bonding and reactivity of molecules and materials across chemistry. Advances in computational technology and methodology, however, have made ab initio or density functional theory calculations a simpler alternative, offering reliable results on increasingly large systems in a reasonable time-scale without the need for c...

A novel approach towards probing quantum transport through the molecular junction comprising of benzene molecule terminated by thiol endgroups stringed to two gold electrical contacts was suggested by switching the anchorthiol endgroup positions from meta to para and their corresponding stress and conductance behaviour was computed. Similar molecular junction was formed from anthracene and its ...

A Toy Model of an artificial chemistry that treats molecules as graphs was implemented based on a simple Extended Hückel Theory method. Here we describe an extension of the model that models chemical reactions as the result of “collisions”. In order to avoid a possible bias arising from prescribed generic reaction mechamisms, the reactions are simulated in a way that treats the formation and br...