The principle of hard and soft acids and bases is applied in the local sense to rationalize the regiochemistry in the cycloaddition reactions of a few typical 1,3-dipoles, in particular those with phosphorus-containing dipolarophiles. Local softnesses are calculated using density functional theory. It is observed that the regioselectivity can be explained using these new reactivity descriptors ...

The magnetic energy and the magnitudes of the magnetic moments are calculated for excited magnetic configurations with strong moment cantings. The calculations are performed by use of an exact constraining scheme for the moments via constraining fields, and by use of an approximate constraining scheme via the prescription of the local spin quantization axes in the spin atomic sphere approximati...

The accuracy of non-local van der Waals density functional [1] is tested for the thermochemical properties of 1200+ atoms and molecules in the GMTKN30 database. Five (hybrid)GGA functionals are augmented by the non-local (NL) part of the VV10 functional. The widely used atom-pair wise dispersion correction DFT-D3 [2] is considered for comparison. The addition of the NL dispersion energy definit...

Hydrogen interaction with bimetallic Au(Pd) and Au(Rh) systems are studied with the density functional theory (DFT)-based periodic approach. Several bimetallic configurations with varying concentrations of Pd and Rh atoms in the under layer of a gold surface(111) were considered. The reactivity of the doped Au(111) toward hydrogen adsorption and absorption was related to the property modificati...

We contend that the dependence of traditional density functional theory (DFT) on the one-electron density alone is both its strength and its weakness. We argue that progress beyond Kohn–Sham DFT involves the introduction of two-electron information and present intracules as a natural and concise source of this. We define special cases called the Jand K-intracules and discuss these in the contex...

We discuss the recent attempts to generalize dynamical density functional (DDF) theory to situations where the momentum and energy transport, not necessarily associated with mass diffusion, play a role. We consider an assembly of particles described by inertial dynamics and subjected to the influence of a heat-bath. By means of a time multiple timescale analysis we derive the evolution equation...

To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely subsurface oxygen, and structures involving both on-surface and subsurface oxygen, as well as oxidelike structures at the Ag~111! surface have been studied for a wide range of coverages and adsorption sites using density-functional theory. Adsorption on the su...

We investigate the effect of hydrogen coverage on the optical conductivity of single-side hydrogenated graphene from first-principles calculations. To account for different degrees of uniform hydrogen coverage we calculate the complex optical conductivity for graphene supercells of various sizes, each containing a single additional hydrogen atom. We use the linearized augmented plane wave metho...

Density functional theory (DFT) calculations have been used to investigate the behavior of different transition metals from Groups 8 (Fe and Ru) and 9 (Co and Rh) in an already well-known catalytic mechanism, which is based on an Ru(SIMes)(PPh3)Cl2=CH(Ph) complex. As expected, Ru has proven to perform better than their Fe, Co, and Rh counterparts. Even though the topographic steric maps analysi...

Using the density-functional theory within the Full Potential Linear Augmented PlaneWave (FP-LAPW) method, we have calculated, in this work, the equation of state, the e ective charges and the phonon dispersion along [100] and [111] directions for the cubic III-Nitrides(c-BN, c-AlN, c-GaN and c-InN), including hydrostatic strains dependence. A good agreement with the micro-Raman scattering expe...