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Mathematisch-Naturwissenschaftliche Fakultät I (6)
DDC
540 Chemie und zugeordnete Wissenschaften (6)
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Institution
Mathematisch-Naturwissenschaftliche Fakultät I (6)
DDC
540 Chemie und zugeordnete Wissenschaften (6)
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2004-09-22Zeitschriftenartikel
Electron hole formation in acidic zeolite catalysts 
Solans-Monfort, Xavier; Branchadell, Vicenç; Sodupe, Mariona; Sierka, Marek; Sauer, Joachim
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 ...
2005-04-13Zeitschriftenartikel
Polyhedral Vanadium Oxide Cages: Infrared Spectra of Cluster Anions and Size-Induced d Electron Localization 
Asmis, Knut R.; Santambrogio, Gabriele; Brümmer, Mathias; Sauer, Joachim
2004-08-18Zeitschriftenartikel
Environmental effects on vibrational proton dynamics in H5O2+: DFT study on crystalline H5O2+ClO4– 
Vener, Mikhail V.; Sauer, Joachim
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 ...
2005-07-11Zeitschriftenartikel
Gas-Phase Infrared Spectrum of the Protonated Water Dimer: Molecular Dynamics Simulation and Accuracy of the Potential Energy Surface 
Sauer, Joachim; Döbler, Jens
2005-06-29Zeitschriftenartikel
Protonated Isobutene in Zeolites: tert-Butyl Cation or Alkoxide? 
Tuma, Christian; Sauer, Joachim
2015-12-10Zeitschriftenartikel
Switching Diarylethenes Reliably in Both Directions with Visible Light 
Fredrich, Sebastian; Göstl, Robert; Herder, Martin; Grubert, Lutz; Hecht, Stefan
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 ...
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