The concept of valence and core electrons is familiar to every chemist and underlying, for
example, the ordering of the elements in the periodic table. For many qualitative …

The direct adjustment of two‐component pseudopotentials (scalar‐relativistic+ spin‐orbit
potentials), to atomic total energy valence spectra derived from four‐component …

Quasirelativistic and nonrelativistic energy adjusted ab initio pseudopotentials for the
elements Hg through Rn are presented together with corresponding optimized valence …

Electron Density and Bonding in Crystals: Principles, Theory and X-Ray Diffraction
Experiments in Solid State Physics and Chemistry provides a comprehensive, unified …

This paper presents results of pseudopotential Hartree-Fock calculations on the titanium
dioxide crystals. The optimized structures are in good agreement with experimental data …

Diffusion of Li and Na ions in TiO2, anatase, has been studied using theoretical (quantum
chemical ab initio periodic Hartree− Fock and a modified semiempirical INDO) as well as …

Structural and electronic properties of bare and dye‐sensitized TiO2 clusters and
nanoparticles with sizes of≤ 2 nm have been studied by density functional theory (DFT) …

The binding energy (BE), the equilibrium lattice parameter (a 0), the bulk modulus (B), and
the central-zone transverse-optical phonon frequency (ν) of seventeen diamond-and zinc …

Clusters of polycyclic aromatic hydrocarbon (PAH) molecules are modeled using explicit all-
atom potentials using a rigid-body approximation. The considered range of PAHs goes from …

Phosphonic acid (H3PO3) is a candidate as an anchor group that can be used to bind a
wide range of molecules to TiO2 surfaces, with practical applications for example in dye …