Now showing items 1-6 of 6
Electron hole formation in acidic zeolite catalysts
The formation of an electron hole on an AlO4H center of the H-ZSM-5 zeolite has been studied by a hybrid quantum mechanics/shell-model ion-pair potential approach. The Becke-3-Lee-Yang-Parr (B3LYP) and Becke-Half&Half-Le ...
Environmental effects on vibrational proton dynamics in H5O2+: DFT study on crystalline H5O2+ClO4–
The structure as well as IR and inelastic neutron scattering (INS) spectra of H5O2+ in crystalline H5O2+ClO4– were simulated using Car–Parrinello molecular dynamics with the BLYP functional. The potential of the OH+O ...
Switching Diarylethenes Reliably in Both Directions with Visible Light
A diarylethene photoswitch was covalently connected to two small triplet sensitizer moieties in a conjugated and nonconjugated fashion and the photochromic performance of the resulting compounds was investigated. In ...