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Mechanism and Energetics of Secondary Oxidation Reactions in the Aerobic Oxidation of Hydrocarbons Catalyzed by Mn-Doped Nanoporous Aluminophosphates

2012
Luis Gómez-Hortiguela Sáinz, Furio Corà , C. Richard A. Catlow
Journal of Physical Chemistry C
Electronic structure calculations employing hybrid exchange DFT method...

Atomic Resolution Analysis of Silver Ion-Exchanged Zeolite A

2011
Álvaro Mayoral , Thomas Carey , Paul A. Anderson , Axel Lubk , Isabel Díaz Carretero
Angewandte Chemie International Edition
The three-dimensional structure of Ag ion-exchanged zeolite A wa...

Aerobic oxidation of hydrocarbons catalyzed by Mn-doped nanoporous aluminophosphates (IV): regeneration mechanism

2011
Luis Gómez-Hortiguela Sáinz, Furio Corà , C. Richard A. Catlow
ACS Catalysis
Electronic structure methods based on periodic DFT with hybrid-exchang...

Aerobic oxidation of hydrocarbons catalyzed by Mn-doped nanoporous aluminophosphates (III): propagation mechanism

2011
Luis Gómez-Hortiguela Sáinz, Furio Corà , C. Richard A. Catlow
ACS Catalysis
We apply electronic structure methods based on hybrid-exchange DFT fun...

Aerobic oxidation of hydrocarbons catalyzed by Mn-doped nanoporous aluminophosphates (II): hydroperoxide decomposition

2011
Luis Gómez-Hortiguela Sáinz, Furio Corà , C. Richard A. Catlow
ACS Catalysis
Electronic structure methods based on hybrid-exchange functionals in D...
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