Abstract While Fe–N–C materials are a promising alternative to platinum for catalysing the
oxygen reduction reaction in acidic polymer fuel cells, limited understanding of their …

In the present work, we describe a more accurate and efficient variant of the chain-of-
spheres algorithm (COSX) for exchange matrix computations. Higher accuracy for the …

Pyrolyzed Fe–N–C materials are promising platinum-group-metal-free catalysts for proton-
exchange membrane fuel cell cathodes. However, the detailed structure, oxidation, and spin …

The “chain of spheres”(COS) algorithm, as part of the RIJCOSX SCF procedure,
approximates the exchange term by performing analytic integration with respect to the …

In this paper, the possibility is explored to speed up Hartree–Fock and hybrid density
functional calculations by forming the Coulomb and exchange parts of the Fock matrix by …

Efficient energy calculations and structure optimizations employing second-order Møller−
Plesset perturbation theory (MP2) are presented. The application of the RIJCOSX …

The past few years have seen a particularly rich period in the development of the explicitly
correlated R12 theories of electron correlation. These theories bypass the slow convergence …

Density functional theory optimized basis sets for gradient corrected functionals for 3 d
transition metal atoms are presented. Double zeta valence polarization and triple zeta …

In this paper, we present the implementation of efficient approximations to time-dependent
density functional theory (TDDFT) within the Tamm–Dancoff approximation (TDA) for hybrid …

A rational generator, which fulfills the cusp conditions for singlet and triplet electron pairs, is
proposed and applied to explicitly correlated second order Møller–Plesset perturbation …