Related references
Note: Only part of the references are listed.Multiscale Modeling as a Tool for the Prediction of Catalytic Performances: The Case of n-Heptane Hydroconversion in a Large-Pore Zeolite
Jean-Marc Schweitzer et al.
ACS CATALYSIS (2022)
Shape selectivity in acidic zeolite catalyzed 2-pentene skeletal isomerization from first principles
Ya-Lan Wang et al.
CATALYSIS TODAY (2020)
Environment, Stability and Acidity of External Surface Sites of Silicalite-1 and ZSM-5 Micro and Nano Slabs, Sheets, and Crystals
Laureline Treps et al.
ACS CATALYSIS (2020)
On the origin of the difference between type A and type B skeletal isomerization of alkenes catalyzed by zeolites: The crucial input of ab initio molecular dynamics
Jerome Rey et al.
JOURNAL OF CATALYSIS (2019)
ZSM-5 Zeolite: Complete Al Bond Connectivity and Implications on Structure Formation from Solid-State NMR and Quantum Chemistry Calculations
Eddy Dib et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)
Isomerization and beta-scission reactions of alkanes on bifunctional metal acid catalysts: Consequences of confinement and diffusional constraints on reactivity and selectivity
Gina Noh et al.
JOURNAL OF CATALYSIS (2018)
Selective Introduction of Acid Sites in Different Confined Positions in ZSM-5 and Its Catalytic Implications
Chengeng Li et al.
ACS CATALYSIS (2018)
Consequences of Acid Strength and Diffusional Constraints for Alkane Isomerization and beta-Scission Turnover Rates and Selectivities on Bifunctional Metal-Acid Catalysts
Gina Noh et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2018)
Isomerization of n-Heptane on Zeolite-Supported Platinum Catalysts
I. M. Kalashnikov et al.
OIL AND GAS ENGINEERING (OGE-2018) (2018)
A first-principles evaluation of the stability, accessibility, and strength of Bronsted acid sites in zeolites
Dong Zhai et al.
JOURNAL OF CATALYSIS (2017)
Product shape selectivity of MFI-type, MEL-type, and BEA-type zeolites in the catalytic hydroconversion of heptane
Ali Poursaeidesfahani et al.
JOURNAL OF CATALYSIS (2017)
Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5
P. Cnudde et al.
JOURNAL OF CATALYSIS (2017)
Periodic, vdW-corrected density functional theory investigation of the effect of Al siting in H-ZSM-5 on chemisorption properties and site-specific acidity
Arian Ghorbanpour et al.
CATALYSIS COMMUNICATIONS (2014)
Ideal bifunctional catalysis over Pt-acid zeolites
Michel Guisnet
CATALYSIS TODAY (2013)
Catalytic Hydrocracking-Mechanisms and Versatility of the Process
Jens Weitkamp
CHEMCATCHEM (2012)
Combined Density Functional Theory and Monte Carlo Analysis of Monomolecular Cracking of Light Alkanes Over H-ZSM-5
Diana C. Tranca et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
Jess Wellendorff et al.
PHYSICAL REVIEW B (2012)
How to Conceptualize Catalytic Cycles? The Energetic Span Model
Sebastian Kozuch et al.
ACCOUNTS OF CHEMICAL RESEARCH (2011)
What Makes for a Bad Catalytic Cycle? A Theoretical Study on the Suzuki-Miyaura Reaction within the Energetic Span Model
Sebastian Kozuch et al.
ACS CATALYSIS (2011)
Theoretical Study of Zeolite-Catalyzed Dimethoxymethane Carbonylation to Methyl Methoxyacetate
Vladimir Shapovalov et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Effect of the Zeolite Nanocavity on the Reaction Mechanism of n-Hexane Cracking: A Density Functional Theory Study
T. Maihom et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
DFT studies of dry reforming of methane on Ni catalyst
Yi-An Zhu et al.
CATALYSIS TODAY (2009)
Fischer-Tropsch Waxes Upgrading via Hydrocracking and Selective Hydroisomerization
C. Bouchy et al.
OIL & GAS SCIENCE AND TECHNOLOGY-REVUE D IFP ENERGIES NOUVELLES (2009)
Theoretical study of the mechanism behind the para-selective nitration of toluene in zeolite H-Beta
Amity Andersen et al.
MOLECULAR SIMULATION (2008)
Distribution of Bronsted acid sites on beta zeolite H-BEA: A periodic density functional theory calculation
Harunori Fujita et al.
APPLIED CATALYSIS A-GENERAL (2006)
A combined kinetic-quantum mechanical model for assessment of catalytic cycles: Application to cross-coupling and Heck reactions
S Kozuch et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Reaction intermediates in acid catalysis by zeolites: Prediction of the relative tendency to form alkoxides or carbocations as a function of hydrocarbon nature and active site structure
M Boronat et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
DFT investigation of alkoxide formation from olefins in H-ZSM-5
A Bhan et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2003)
Catalytic properties of H2-reduced MoO3 and Pt/zeolites for the isomerization of pentane, hexane, and heptane
T Matsuda et al.
APPLIED CATALYSIS A-GENERAL (2003)
Catalytic isomerization of 2-pentene in H-ZSM-22 - A DFT investigation
T Demuth et al.
JOURNAL OF CATALYSIS (2003)
The origin of the C-7-hydroconversion selectivities on Y, beta, ZSM-22, ZSM-23, and EU-1 zeolites
P Raybaud et al.
JOURNAL OF CATALYSIS (2001)