Prediction of hinge moment coefficients for nose-mounted canard controls at supersonic speeds

Few-Layer Iron Selenophosphate, FePSe3: Efficient Electrocatalyst toward Water Splitting and Oxygen Reduction Reactions

“…The extended Huckel calculations for FePSe 3 single layer have been carried out using YaeHMOP software . The projected d orbital DOS (Figure S24 in the SI) illustrates that the valence band region is predominantly comprised of d xz and d yz orbitals in the frontier.…”

“…The geometric and lattice parameters are listed in Table S1 in the SI. The analysis of bonding in extended structures was carried out using the extended Hückel­(eH)-based YAeHMOP suite of programs, that uses an atomistic basis set (Slater-type) allowing mapping of molecular orbitals of the unit cell fragments into bands. The interaction diagrams, correlation diagrams, and evaluation of mixing of MOs were carried out using the CACAO package using the extended Hückel method …”