4.6 Article

Theoretical Simulations Elucidate the Role of Naphthalenic Species during Methanol Conversion within H-SAPO-34

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Shape selective methanol to olefins over highly thermostable DDR catalysts

Yasukazu Kumita et al.

APPLIED CATALYSIS A-GENERAL (2011)

Article Chemistry, Multidisciplinary

First Principle Kinetic Studies of Zeolite-Catalyzed Methylation Reactions

Veronique Van Speybroeck et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)

Article Chemistry, Medicinal

TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics

An Ghysels et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)

Article Chemistry, Physical

Mechanistic Proposal for the Zeolite Catalyzed Methylation of Aromatic Compounds

Stian Svelle et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2010)

Article Chemistry, Applied

Selectivity control through fundamental mechanistic insight in the conversion of methanol to hydrocarbons over zeolites

Shewangizaw Teketel et al.

MICROPOROUS AND MESOPOROUS MATERIALS (2010)

Article Chemistry, Multidisciplinary

Theoretical Insights on Methylbenzene Side-Chain Growth in ZSM-5 Zeolites for Methanol-to-Olefin Conversion

David Lesthaeghe et al.

CHEMISTRY-A EUROPEAN JOURNAL (2009)

Article Chemistry, Physical

Product shape selectivity dominates the Methanol-to-Olefins (MTO) reaction over H-SAPO-34 catalysts

Bart P. C. Hereijgers et al.

JOURNAL OF CATALYSIS (2009)

Article Chemistry, Multidisciplinary

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

Stian Svelle et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

Article Chemistry, Physical

Theoretical evaluation of zeolite confinement effects on the reactivity of bulky intermediates

David Lesthaeghe et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)

Article Chemistry, Multidisciplinary

A complete catalytic cycle for supramolecular methanol-to-olefins conversion by linking theory with experiment

David M. McCann et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2008)

Article Chemistry, Medicinal

ZEOBUILDER: A GUI toolkit for the construction of complex molecular structures on the nanoscale with building blocks

T. Verstraelen et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2008)

Article Chemistry, Physical

Calculating reaction rates with partial Hessians: Validation of the mobile block Hessian approach

A. Ghysels et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)

Article Chemistry, Physical

Quantification of bronsted acid sites in microporous catalysts by a combined FTIR and NH3-TPD study

G. V. A. Martins et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2008)

Article Chemistry, Physical

An evaluation of harmonic vibrational frequency scale factors

Jeffrey P. Merrick et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Article Chemistry, Physical

Alkylation of naphthalene using propylene over mesoporous Al-MCM-48 catalysts

Robert Brzozowski et al.

CATALYSIS COMMUNICATIONS (2007)

Article Chemistry, Physical

Vibrational modes in partially optimized molecular systems

A. Ghysels et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Multidisciplinary

Zeolite shape-selectivity in the gem-methylation of aromatic hydrocarbons

David Lesthaeghe et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2007)

Article Chemistry, Applied

Synthesis of ZSM-34 and its catalytic properties in methanol-to-olefins reaction

Zhou Fan et al.

CHINESE JOURNAL OF CATALYSIS (2007)

Article Chemistry, Physical

Transalkylation of polynuclear aromatics with diisopropylbenzene over zeolite catalysts

N. S. Nesterenko et al.

APPLIED CATALYSIS A-GENERAL (2006)

Article Chemistry, Applied

Well-defined (supra)molecular structures in zeolite methanol-to-olefin catalysis

JF Haw et al.

TOPICS IN CATALYSIS (2005)

Article Chemistry, Multidisciplinary

Accurate description of van der Waals complexes by density functional theory including empirical corrections

S Grimme

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)

Article Chemistry, Physical

Density-functional theory characterization of acid sites in chabazite

C Lo et al.

JOURNAL OF CATALYSIS (2004)

Article Chemistry, Multidisciplinary

Spectroscopic evidence for a persistent benzenium cation in zeolite H-beta

M Bjorgen et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)

Review Chemistry, Multidisciplinary

The mechanism of methanol to hydrocarbon catalysis

JF Haw et al.

ACCOUNTS OF CHEMICAL RESEARCH (2003)

Article Chemistry, Physical

Catalytic performance of silicoaluminophosphate (SAPO) molecular sieves in the isopropylation of biphenyl

M Bandyopadhyay et al.

APPLIED CATALYSIS A-GENERAL (2002)

Article Chemistry, Physical

A full quantum embedded cluster study of proton siting in chabazite

P Treesukol et al.

CHEMICAL PHYSICS LETTERS (2001)

Article Chemistry, Multidisciplinary

The reactivity of molecules trapped within the SAPO-34 cavities in the methanol-to-hydrocarbons reaction

B Arstad et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)

Article Chemistry, Physical

A DFT study of methanol adsorption in 8T rings of chabazite

VV Mihaleva et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2001)

Article Chemistry, Physical

Organic chemistry of coke formation

M Guisnet et al.

APPLIED CATALYSIS A-GENERAL (2001)

Article Chemistry, Multidisciplinary

Methylbenzenes are the organic reaction centers for methanol-to-olefin catalysis on HSAPO-34

WG Song et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)