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List of works by Lubomir Benco

Ab Initio Molecular Dynamics Study of Adsorption Sites on the (001) Surfaces of 1:1 Dioctahedral Clay Minerals

article

Ab Initio Simulation of Lewis Sites in Mordenite and Comparative Study of the Strength of Active Sites via CO Adsorption

Ab initio density functional investigation of the (001) surface of mordenite

Acid-based Catalysis in Zeolites Investigated by Density-Functional Methods

Active Sites for the Vapor Phase Beckmann Rearrangement over Mordenite: An ab Initio Study

Activity and Reactivity of Fe2+ Cations in the Zeolite. Ab Initio Free-Energy MD Calculation of the N2O Dissociation over Iron-Exchanged Ferrierite

Adsorption and vibrational spectroscopy of CO on mordenite: Ab initio density-functional study

scientific article published in April 2005

Adsorption of NO in Fe2+-Exchanged Ferrierite. A Density Functional Theory Study

Adsorption of NO on Pd-Exchanged Mordenite: Ab Initio DFT Modeling

Defect sites at the (001) surface of mordenite: Anab initiostudy

Dehydrogenation of propane over ZnMOR. Static and dynamic reaction energy diagram

Effect of the Al Siting on the Structure of Co(II) and Cu(II) Cationic Sites in Ferrierite. A Periodic DFT Molecular Dynamics and FTIR Study

Mechanism of alkane dehydrogenation catalyzed by acidic zeolites: Ab initio transition path sampling

scientific article published in December 2009

Monomolecular cracking of propane over acidic chabazite: An ab initio molecular dynamics and transition path sampling study

Multiple Adsorption of NO on Fe2+Cations in the α- and β-Positions of Ferrierite:  An Experimental and Density Functional Study

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

Proton exchange of small hydrocarbons over acidic chabazite: Ab initio study of entropic effects

Theoretical investigation of CO interaction with copper sites in zeolites: periodic DFT and hybrid quantum mechanical/interatomic potential function study

scientific article published in May 2005

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