Synthetic transition aluminas (χ, κ, θ, γ, δ, η, ρ) exhibit unique adsorptive and catalytic
properties leading to numerous practical applications. Generated by thermal transformation …

The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+ lo)
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …

During the past decade, NMR crystallography has emerged as a complementary strategy to
the usual diffraction techniques for structure determination. Solid-state NMR (ss-NMR) has …

We investigate theoretically the site occupancy of Al3+ in the fast-ion-conducting cubic-
garnet Li7–3 x Al3+ x La3Zr2O12 (Ia-3 d) using density functional theory. By comparing …

Aspects of the progress over the last 40–50 years in calculating the electronic structure of
solids and surfaces are sketched in the context of collaboration on the code now called …

19F isotropic chemical shifts for alkali, alkaline earth and rare earth of column 3 basic
fluorides are measured and the corresponding isotropic chemical shieldings are calculated …

Current developments of NMR crystallography as well as some recent applications to
diamagnetic inorganic solids are presented. First, we illustrate how solid-state NMR data …

We present a comprehensive study on the best practices for integrating first principles
simulations in experimental quadrupolar solid-state nuclear magnetic resonance (SS-NMR) …

27Al solid-state NMR is a powerful tool for elucidating local geometries at Al sites in
molecular and solid-state systems because they are typically associated with specific NMR …

In the framework of density functional theory using periodic boundary conditions, 27Al
nuclear magnetic resonance (NMR) parameters of 20 aluminum sites in 12 aluminum …