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Catalytic dehydrogenation of ethane over mononuclear Cr(III) surface sites on silica. part I. C - H activation by σ-bond metathesis
Mononuclear Cr(III)-silica models have been studied by quantum chemical methods with respect to catalytic activity toward dehydrogenation of ethane. Both cluster and slab models have been developed and used to explore the ...
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 ...
Thrombin induces broad spectrum proteolysis in human serum samples
Background: During clotting, α thrombin cleaves fibrinogen releasing fibrinopeptide A (FPA). FPA is easily identified in serum using matrix-assisted laser desorption/ionization time-of-flight (MALDI-TOF) mass spectrometry ...
N-Immobilisierung in Holzfasersubstratenbei der Anzucht von Tomatenjungpflanze(Lycopersicon lycopersicum (L.) Karst. ex Farw.)
N-immobilization of wood fiber substrates during production of vegetable transplants was studied in greenhouse and under phytotron conditions. Tomato transplants were grown on white peat, unimpregnated and impregnated ...