The Sakurai-Sugiura projection (SS) method was implemented and numerically assessed for diagonalization of the Hamiltonian in time-dependent density functional theory (TDDFT). Since the SS method can be used to specify the range in which the eigenvalues are computed, it may be an efficient tool for use with eigenvalues in a particular range. In this article, the SS method is applied to core exc...

the present paper compares full kinetics mechanisms in numerical modelling of porous radiant burners (prb), with their reduced forms. the two most frequently used mechanisms of methane combustion (gri3.0 and miller) were selected and their effects were examined on temperature, species concentration, burning speed, and pollutant emission. while the findings of numerical simulation of prb show fi...

Software architecture decisions hinge more on non-functional requirements (NFRs) than on functional ones, since the architecture stipulates which software to build. Model-Driven Architecture (MDA) aims to automate the derivation/generation of software from high level architectural specifications, but most current MDA implementations start from software design (i.e. how to build a software piece...

The formation of CO2 in the gas phase and on a polyaromatic hydrocarbon surface (coronene) via three possible pathways is investigated with density functional theory. Calculations show that the coronene surface catalyses the formation of CO2 on model grain surfaces. The addition of 3O to CO is activated by 2530 K in the gas phase. This barrier is lowered by 253 K for the Eley–Rideal mechanism a...