Motivated by our recent investigation of spin–orbit mixing in the simplest singlet carbene, HCF, we report Density Functional Theory (DFT) calculations of the isotropic and anisotropic hyperfine coupling constants (HFCCs) of HCF ð ~ a3A00 Þ and other important triplet carbenes and biradicals. We conducted extensive DFT calculations on the prototypical triplet carbene, CH2, and compare our resul...

The modeling of dispersion interactions in density functional theory (DFT) is commonly performed using an energy correction that involves empirically fitted parameters for all atom pairs of the system investigated. In this study, the first-principles-derived dispersion energy from the effective fragment potential (EFP) method is implemented for the density functional theory (DFT-D(EFP)) and Har...

The performance of density functional theories (DFT) in predicting structural parameters for six conventional energetic materials (EM) over various degrees of compression was examined for a wide range of pressures. The systems studied were nitromethane, 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX), cyclotrimethylenetrinitramine (RDX), 2,4,6,8,10,12hexanitrohexaazaisowurzitane (CL-20), 2...

This paper proposes a System-on-a-Chip (SoC) test strategy based on a non-scan DFT method. Especially, we evaluate a basic DFT method, called NS-DFT, comparing with a full scan DFT method. The experimental results for practical circuits and benchmark circuits demonstrate the efficiency of the NS-DFT.

Two new versions of the density functional theory (DFT), which correspond to the canonical ensemble and the Gibbs ensemble respectively, are applied to study multiple equilibrium states and associated hysteresis on examples of capillary condensation of argon in nanopores of MCM-41 mesoporous molecular sieves and Kr adsorption on carbon. The canonical ensemble DFT (CEDFT) allows us to trace not ...