We present a more detailed account of our recently reported [Hass, KC; Schneider, WF;
Curioni, A.; Andreoni, W. Science 1998, 282, 265] first-principles molecular dynamics …

Gibbsite is a common and important aluminum hydroxide mineral in natural environments
and various industries, but the mechanisms by which metal ions sorb on the gibbsite …

We present an overview of how to use quantum mechanical calculations to predict
vibrational frequencies of molecules and materials such as clays and silicates. Other …

Combining information from time-resolved X-ray and neutron scattering with theoretical
calculations has revealed the elegant mechanism whereby hydrogen crystalline …

The theoretical infrared (IR) and Raman spectra of gibbsite [α-Al (OH) 3] were computed
using ab initio quantum mechanical calculations. The low-frequency dielectric tensor and …

Various works have been conducted for enhancing anionic dye removal onto boehmite.
However, the influence of the water content in boehmite on its adsorption performance has …

Hybrid molecular orbital/density functional theory (MO/DFT) calculations on molecular
clusters were used to model infrared (IR) vibrational frequencies and interatomic distances …

Ab initio density-functional (DFT) investigations of the O− H stretching frequencies are
performed on the kaolinite structure. Four distinct OH groups form weak hydrogen bonds …

Ab-initio density-functional molecular dynamics simulations and full relaxation of all atomic
positions are used to reconcile the crystal structures with IR spectra of dickite and kaolinite …

Vapor-phase infiltration, a postpolymerization modification process, has demonstrated the
ability to create organic–inorganic hybrid membranes with excellent stability in organic …