Quantum chemical ab initio prediction of proton exchange barriers between CH4 and different H-zeolites

Accurate Adsorption Thermodynamics of Small Alkanes in Zeolites. Ab initio Theory and Experiment for H-Chabazite

(2015) GiovanniMaria Piccini et al.   Journal of Physical Chemistry C

Activation energy of hydride transfer between isobutane molecules on USY zeolite. First direct experimental measurement by in situ MAS NMR using mixtures of isotopomers

(2013) Sophie Borghèse et al.   JOURNAL OF CATALYSIS

Van der Waals interactions between hydrocarbon molecules and zeolites: Periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory

(2012) Florian Göltl et al.   JOURNAL OF CHEMICAL PHYSICS

Proton exchange reactions of C2–C4 alkanes sorbed in ZSM-5 zeolite

(2012) Kanjarat Sukrat et al.   THEORETICAL CHEMISTRY ACCOUNTS

Proton Transfer Mediated by Water: Experimental Evidence by Neutron Diffraction

(2010) Alberto Alberti et al.   Journal of Physical Chemistry C

Quantum Chemical Modeling of Benzene Ethylation over H-ZSM-5 Approaching Chemical Accuracy: A Hybrid MP2:DFT Study

(2010) Niels Hansen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Catalytic Consequences of Spatial Constraints and Acid Site Location for Monomolecular Alkane Activation on Zeolites

(2009) Rajamani Gounder et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Link between Reactivity and Local Structure in Acid Catalysis on Zeolites

(2008) Aditya Bhan et al.   ACCOUNTS OF CHEMICAL RESEARCH

Significant Influence of Zn on Activation of the C-H Bonds of Small Alkanes by Brønsted Acid Sites of Zeolite

(2008) Alexander G. Stepanov et al.   CHEMPHYSCHEM

Application of semiempirical long-range dispersion corrections to periodic systems in density functional theory

(2008) Torsten Kerber et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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