The electronic structure of ferromagnetic 3d-transition metals in the vicinity of the Fermi level is dominated by the spin-polarized d bands. Experimentally, this energy region can be probed in detail by means of angle-resolved ultraviolet photoemission and inverse photoemission. In several earlier studies the measured spectra were described either within a single-particle approach based on the...

New relativistic energy-consistent pseudopotentials have been generated for the 5d transition metals Hf-Pt. The adjustment was done in numerical two-component multiconfiguration Hartree-Fock calculations, using atomic valence-energy spectra from four-component multiconfiguration Dirac-Hartree-Fock calculations as reference data. The resulting two-component pseudopotentials replace the [Kr]4d(10...

A technique for preparing heterobimetallic frameworks with tunable metal sites is demonstrated by the synthesis of a new two-dimensional metal-organic framework that is constructed from tetra(4-carboxyphenyl)porphyrin and Cd(II) species. The solid can be prepared in the presence of other divalent transition metals to yield the same framework with the smaller metal ions occupying the porphyrin l...

We construct a generalized gradient approximation of the exchange-correlation energy that satisfies the nonuniform scaling in one dimension and is accurate in the whole quasi-two-dimensional (Q2D) regime. Using spatial and energetic analyses of metal (111) surfaces, we show that the Q2D behavior is important at the surface of most transition metals, and that the here proposed Q2D-generalized gr...

Dynamical mean-field methods are used to calculate the phase diagram, many-body density of states, relative orbital occupancy, and Fermi-surface shape for a realistic model of LaNiO(3)-based superlattices. The model is derived from density-functional band calculations and includes oxygen orbitals. The combination of the on-site Hunds interaction and charge transfer between the transition metal ...

Large basis CCSD(T) calculations are used to calculate the energetics of 3Fe(CO)4, 1Fe(CO)4 and 1Fe(CO)4(L), L = Xe, CH4, H2 and CO. . The relative energy of the excited singlet state of Fe(CO)4 with respect to the ground triplet state is not known experimentally, and various lower levels of theory predict very different results. Upon extrapolating to the infinite basis set limit, and including...

We present a method to compute harmonic vibrations that uses the structures and the forces in the structures that are obtained from a geometry optimization. It does not require any additional electronic structure calculations. The method generally takes only on the order of minutes on a regular PC, but it does not guarantee the calculation of all vibrations of a system. Tests on small adsorbate...

The nucleation of graphene on a transition metal surface, either on a terrace or near a step edge, is systematically explored using density functional theory calculations and applying the two-dimensional (2D) crystal nucleation theory. Careful optimization of the supported carbon clusters, C(N) (with size N ranging from 1 to 24), on the Ni(111) surface indicates a ground state structure transfo...

A one-pot transition metal-free methodology for constructing pharmacologically active dibenzodiazepine derivatives was developed. Fluoro-, bromo- and nitro-substituted aryl aldehydes were applied to this reaction efficiently.

The effective on-site Coulomb interaction (Hubbard U) between localized electrons at crystal surfaces is expected to be enhanced due to the reduced coordination number and reduced subsequent screening. By means of first principles calculations employing the constrained random-phase approximation we show that this is indeed the case for simple metals and insulators but not necessarily for transi...