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zeolites (18) 18
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analysis (10) 10
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Chemistry – A European Journal, ISSN 0947-6539, 05/2019, Volume 25, Issue 29, pp. 7225 - 7226
This is a response to the paper published by S. A. Kadam, H. Li, R. F. Wormsbacher, A. Travert, Chem. Eur. J . 2018 , 24 , 5489. Key consistencies between our... 
Monte Carlo simulations | zeolites | butane | cracking | propane | Alkanes | Zeolites | Zeolite
Journal Article
Chemistry (Weinheim an der Bergstrasse, Germany), ISSN 0947-6539, 05/2019, Volume 25, Issue 29, pp. 7225 - 7226
This is a response to the paper published by S. A. Kadam, H. Li, R. F. Wormsbacher, A. Travert, Chem. Eur. J. 2018, 24, 5489. Key consistencies between our... 
Monte Carlo method | Zeolites
Journal Article
ChemPhysChem, ISSN 1439-4235, 02/2018, Volume 19, Issue 4, pp. 338 - 338
The front cover artwork is provided by Bell and co-workers. The image shows a butane molecule adsorbed at a Brønsted acid site inside the pores of zeolite... 
Alkanes | Chemical reactions | Dehydrogenation | Zeolites
Journal Article
Chemical Society Reviews, ISSN 0306-0012, 10/2014, Volume 43, Issue 21, pp. 7326 - 7357
To optimally design next generation catalysts a thorough understanding of the chemical phenomena at the molecular scale is a prerequisite. Apart from... 
CATALYZED METHYLATION REACTIONS | HINDERED-ROTOR MODEL | REACTION-MECHANISM | AB-INITIO | IN-SITU CHARACTERIZATION | DIMETHYL ETHER | HYDROCARBON FORMATION | DENSITY-FUNCTIONAL THEORY | MOLECULAR-DYNAMICS SIMULATIONS | FREE-ENERGY | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Journal of Catalysis, ISSN 0021-9517, 08/2012, Volume 292, pp. 201 - 212
In this combined experimental–theoretical study, H-ZSM-5 shows a consistently higher benzene methylation rate than H-beta. More favorable host–guest... 
H-beta | H-ZSM-5 | First principles | Benzene | DFT-D | Zeolite | Kinetics | Methylation | Methanol to hydrocarbons | Methanol | CONVERSION | DIMETHYL ETHER | CHEMISTRY, PHYSICAL | HYDROCARBON FORMATION | ADSORPTION | ENGINEERING, CHEMICAL | REACTION-MECHANISM | CO-REACTION | CHEMISTRY | SELECTIVITY | SAPO-34 | INSIGHTS | Zeolites | Analysis | Hydrocarbons | Entropy | Catalysis | Catalysts
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 08/2013, Volume 19, Issue 35, pp. 11568 - 11576
The methylation of ethene, propene, and trans ‐2‐butene on zeolites H‐ZSM‐58 (DDR), H‐ZSM‐22 (TON), and H‐ZSM‐5 (MFI) is studied to elucidate the particular... 
density functional calculations | ab initio calculations | chemical kinetics | zeolites | methylation | HYDROCARBONS | CONVERSION | METHANOL ADSORPTION | DIMETHYL ETHER | NITRILE ADSORPTION | MOLECULAR-DYNAMICS SIMULATION | CHEMISTRY, MULTIDISCIPLINARY | ZSM-5 ZEOLITES | REACTION-MECHANISMS | SHAPE-SELECTIVITY | METHYLATION REACTIONS | Methylation | Butylene | Zeolites | Analysis | Entropy | X rays | Topology
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 03/2012, Volume 116, Issue 9, pp. 5499 - 5508
Since many industrially important processes start with the adsorption of guest molecules inside the pores of an acidic zeolite catalyst, a proper estimate of... 
PROTON MOBILITY | METHANOL | MATERIALS SCIENCE, MULTIDISCIPLINARY | AB-INITIO | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | TOTAL-ENERGY CALCULATIONS | INITIO MOLECULAR-DYNAMICS | N-ALKANES | DER-WAALS COMPLEXES | ACID SITES | ZSM-5 ZEOLITES | DENSITY-FUNCTIONAL THEORY
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 02/2011, Volume 133, Issue 4, pp. 888 - 899
Methylations of ethene, propene, and butene by methanol over the acidic microporous H-ZSM-5 catalyst are studied by means of state of the art computational... 
MOLECULAR SIMULATION | REACTION-MECHANISM | REACTIVITY DESCRIPTORS | AB-INITIO | RATE CONSTANTS | DIMETHYL ETHER | ELASTIC BAND METHOD | DENSITY-FUNCTIONAL THEORY | CHEMISTRY, MULTIDISCIPLINARY | METHANOL-TO-HYDROCARBONS | N-ALKANES | Propylene | Butane | Chemical reaction, Rate of | Analysis | Ethylene | Chemical properties | Zeolites | Electric properties
Journal Article
ACS Catalysis, ISSN 2155-5435, 11/2013, Volume 3, Issue 11, pp. 2556 - 2567
The methylation of arenes is a key step in the production of hydrocarbons from methanol over acidic zeolites. We performed ab initio static and molecular... 
metadynamics | methanol clusters | methanol to olefins | methylation | benzene | ZSM-5 | METHANOL | CONVERSION | AB-INITIO | DIMETHYL ETHER | CHEMISTRY, PHYSICAL | HYDROCARBON FORMATION | LIGHT ALKENES | ADSORPTION | H-ZSM-5 | REACTION-MECHANISM | CO-REACTION
Journal Article
ChemCatChem, ISSN 1867-3880, 01/2011, Volume 3, Issue 1, pp. 208 - 212
The methanol-to-olefin (MTO) process, catalyzed by acidic zeolites such as H-ZSM-5, provides an increasingly important alternative to the production of light... 
Hydrocarbons | Heterogeneous catalysis | Density functional calculations | Kinetics | Zeolites | METHYLATION | METHYLBENZENES | heterogeneous catalysis | hydrocarbons | DIMETHYL ETHER | CHEMISTRY, PHYSICAL | CATALYTIC CRACKING | HSAPO-34 | MECHANISMS | ACIDIC ZEOLITES | density functional calculations | ALKENES | zeolites | kinetics | SELECTIVITY
Journal Article
ChemCatChem, ISSN 1867-3880, 07/2014, Volume 6, Issue 7, pp. 1906 - 1918
Framework‐bound methoxides occur as intermediates in the stepwise mechanism for zeolite‐catalyzed methylation reactions. Herein, the formation of methoxides... 
zeolites | kinetics | molecular dynamics | molecular modeling | methylation | METHANOL | BENZENE | AB-INITIO | DIMETHYL ETHER | CHEMISTRY, PHYSICAL | NITRILE ADSORPTION | ZEOLITE-CATALYZED METHYLATION | N-ALKANES | ZSM-5 ZEOLITES | REACTION-MECHANISMS | Methyl ether | Methylation | Zeolites | Analysis | Protons | Methanol
Journal Article
ACS Catalysis, ISSN 2155-5435, 10/2018, Volume 8, Issue 10, pp. 9579 - 9595
Catalytic alkene cracking on H-ZSM-5 involves a complex reaction network with many possible reaction routes and often elusive intermediates. Herein, advanced... 
umbrella sampling | carbenium ion | AB-INITIO | CHEMISTRY, PHYSICAL | CATALYTIC CRACKING | KINETIC-MODEL | TOTAL-ENERGY CALCULATIONS | alkene cracking | molecular dynamics | beta-scission | INITIO MOLECULAR-DYNAMICS | chain length | H-ZSM-5 | CONTROLLED REACTION PATHWAYS | free energy | ZSM-5 ZEOLITES | LIGHT OLEFIN TRANSFORMATION | N-BUTENE CONVERSION | β-scission
Journal Article