The Direct Hydroxylation of Benzene to Phenol Catalyzed by Fe-ZSM-5 Zeolite: A DFT and Hybrid MP2:DFT Calculation

Surface oxygen generated upon N2O activation on iron containing ZSM-5 type zeolites with different elemental composition

(2012) Ayten Ates et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Adsorption, reduction and storage of hydrogen within ZSM-5 zeolite exchanged with various ions: A comparative theoretical study

(2012) Gang Yang et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Density Functional Calculations on the Distribution, Acidity, and Catalysis of TiIV and TiIII Ions in MCM-22 Zeolite

(2011) Gang Yang  et al.   CHEMISTRY-A EUROPEAN JOURNAL

Stability and reactivity of active sites for direct benzene oxidation to phenol in Fe/ZSM-5: A comprehensive periodic DFT study

(2011) Guanna Li et al.   JOURNAL OF CATALYSIS

A DFT Study of Direct Oxidation of Benzene to Phenol by N2O over [Fe(μ-O)Fe]2+ Complexes in ZSM-5 Zeolite

(2011) Mehmet Ferdi Fellah et al.   Journal of Physical Chemistry C

Active Sites in Fe/ZSM-5 Zeolite

(2010) Gang Yang et al.   CATALYSIS SURVEYS FROM ASIA

N2O decomposition over Fe-zeolites: Structure of the active sites and the origin of the distinct reactivity of Fe-ferrierite, Fe-ZSM-5, and Fe-beta. A combined periodic DFT and multispectral study

(2010) Stepan Sklenak et al.   JOURNAL OF CATALYSIS

A Density Functional Theory Study of Direct Oxidation of Benzene to Phenol by N2O on a [FeO]1+-ZSM-5 Cluster

(2010) Mehmet Ferdi Fellah et al.   Journal of Physical Chemistry C

Adsorption and reactivity of nitrogen oxides (NO2, NO, N2O) on Fe–zeolites

(2009) Mickaël Rivallan et al.   JOURNAL OF CATALYSIS

Glycine Canonical and Zwitterionic Isomers within Zeolites

(2009) Gang Yang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Reaction Mechanisms of H2 Reduction and N2O Decomposition on Fe/ZSM-5 Zeolite: A Density Functional Theoretical Study

(2009) Gang Yang et al.   Journal of Physical Chemistry C

Revised Basis Sets for the LANL Effective Core Potentials

(2008) Lindsay E. Roy et al.   Journal of Chemical Theory and Computation

First-principle studies on the exceptionally active triplet oxygen species in microporous zeolite materials: Reservation and catalysis

(2008) Gang Yang et al.   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY

Physisorption and Chemisorption of Hydrocarbons in H-FAU Using QM-Pot(MP2//B3LYP) Calculations

(2008) Bart A. De Moor et al.   Journal of Physical Chemistry C

Quantum Chemical Modeling of Zeolite-Catalyzed Methylation Reactions: Toward Chemical Accuracy for Barriers

(2008) Stian Svelle et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY