Local kinetic - energy density of the Airy gas

The exchange energy in the local Airy gas approximation

The Airy gas model of the edge electron gas is used to construct an exchange-energy functional which is an alternative to those obtained in the local density and generalized gradient approximations. Test calculations for rare gas atoms, molecules, solids and surfaces show that the Airy gas functional performs better than the local density approximation in all cases and better than the generaliz...

Quantum oscillations in the kinetic energy density: Gradient corrections from the Airy gas

Exchange energy in the local Airy gas approximation

Secondary Structure Effects on the Acidity of Histidine and Lysine-Based Peptides Model; A Theoretical Study

     In this study, the effect of the secondary structure of the protein on the acid strength of three structures of random (R), alpha helix (α) and beta sheet (b) were investigated theoretically. These structures are related to the cationic amino acids of histidine and lysine in the polypeptide chain of eight-glycine residue. Computational methods at the HF, B3LYP, X3LYP and M05-2X levels in t...

Kinetic Model Study of Dry Reforming of Methane Using Cold Plasma

ABSTRACT In this work, the dry reforming of methane was studied using a corona and glow discharge plasma microreactors. A chemical kinetic model was developed to understand the reaction better. The modelization allowed prediction of the reactants conversion according to the energy transfer to the gas (P×τ). The β value is trait of the energy cost, whatever this value was leeser indicated ...