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chemistry, physical (37) 37
adsorbed carbenium ions (30) 30
zeolites (18) 18
adsorption (11) 11
ab-initio (10) 10
catalysis (10) 10
catalysts (10) 10
solid acids (9) 9
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chemistry, applied (6) 6
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engineering, chemical (5) 5
isomerization (5) 5
acidity (4) 4
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chemistry, multidisciplinary (4) 4
cracking (4) 4
dehydrogenation (4) 4
density-functional theory (4) 4
ft-ir (4) 4
high-silica zeolites (4) 4
hzsm-5 (4) 4
industrial chemistry/chemical engineering (4) 4
isobutane cracking (4) 4
k ei chemistry, physical (4) 4
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spectroscopy (3) 3
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acids (2) 2
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alkylierung (2) 2
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characterization and evaluation of materials (2) 2
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ethylene (2) 2
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exchange (2) 2
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methanol (2) 2
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n-butane isomerization (2) 2
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Accounts of Chemical Research, ISSN 0001-4842, 04/2008, Volume 41, Issue 4, pp. 559 - 567
The extent to which spatial constraints influence rates and pathways in catalysis depends on the structure of intermediates, transition states, and active... 
METHANOL | SURFACE METHOXY | HYDROCARBON CONVERSION | AB-INITIO | TO-OLEFIN PROCESS | DIMETHYL ETHER | ADSORBED CARBENIUM IONS | SOLID ACIDS | CHEMISTRY, MULTIDISCIPLINARY | MAS NMR | SHAPE-SELECTIVE CATALYSIS | Carbonylation | Catalysis | Chemical properties | Structure | Zeolites | Analysis
Journal Article
ACS Catalysis, ISSN 2155-5435, 12/2012, Volume 2, Issue 12, pp. 2596 - 2601
Studies of cracking reactions of alkanes with three or more carbon atoms have been central to the development of our understanding of the catalytic action of... 
C-H bond | alkane | zeolite | C-C bond | methoxide | hydrogen transfer | cracking | PROTOLYTIC CRACKING | NONCLASSICAL CARBONIUM-IONS | CHEMISTRY, PHYSICAL | ENHANCED ACTIVITY SITES | TRANSITION-STATES | SOLID ACIDS | PROPANE AROMATIZATION | REACTION-MECHANISMS | ADSORBED CARBENIUM IONS | HYDROGEN-EXCHANGE | C-H
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 12/2008, Volume 112, Issue 49, pp. 19604 - 19611
Reaction mechanisms for the oligomerization of ethylene on extraframework gallium sites in Ga/ZSM-5 zeolite are studied by density functional theory cluster... 
C: Surfaces, Interfaces, Catalysis | GALLIUM IONS | MATERIALS SCIENCE, MULTIDISCIPLINARY | ACIDIC ZEOLITE | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | SOLID ACIDS | AROMATIC-HYDROCARBONS | ETHANE DEHYDROGENATION | DFT | CO ADSORPTION | ZSM-5 ZEOLITE | PROPANE AROMATIZATION | ADSORBED CARBENIUM IONS
Journal Article
Journal of Molecular Catalysis A: Chemical, ISSN 1381-1169, 07/2009, Volume 307, Issue 1-2, pp. 71 - 76
When a solvothermally prepared γ-Ga O -Al O (Ga 30 mol%) catalyst was treated with C H followed by heating at 523 K, it colored yellow [J. Catal. 259 (2008)... 
Selective catalytic reduction of NO | Al | Adsorbed propylene | Photoluminescence | ACID-BASE PROPERTIES | CARBENIUM IONS | PERFORMANCE | CHEMISTRY, PHYSICAL | SELECTIVE REDUCTION | ADSORPTION | Ga2O3-Al2O3 | GALLIUM OXIDE CATALYSTS | ZEOLITES | GEL METHOD | GLYCOTHERMAL METHOD
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 02/2006, Volume 110, Issue 4, pp. 1711 - 1721
Adsorption of N2 was studied on zeolite H−Y, ultrastabilized H−Y (H−USY), H−mordenite, H−ZSM-5, H−β, and on sulfated zirconia−titania (SZT) mixed oxide by... 
N-BUTANE ISOMERIZATION | PROTON AFFINITY | HYDROXYL-GROUPS | CHEMISTRY, PHYSICAL | FT-IR | METAL-EXCHANGED MORDENITES | ADSORBED CARBENIUM IONS | Y-TYPE ZEOLITES | MOLECULAR PROBES | LOW-TEMPERATURES | N-2 ADSORPTION
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 02/1998, Volume 102, Issue 6, pp. 982 - 989
Density functional theory is used to study the mechanism of double-bond isomerization and skeletal isomerization of linear butenes catalyzed by a protonated... 
N-BUTENE | SKELETAL ISOMERIZATION | OH-GROUPS | EXACT-EXCHANGE | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ISOBUTYLENE | DENSITY-FUNCTIONAL THEORY | ADSORBED CARBENIUM IONS | SOLID ACIDS | UNIMOLECULAR ISOMERIZATION | Usage | Isomerization | Density functionals | Research | Catalysis | Butylene | Zeolites
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 03/1998, Volume 102, Issue 12, pp. 2232 - 2238
Quantum chemical calculations on the mechanism of the β-scission reaction in zeolites were performed using density functional theory and Hartree−Fock methods.... 
LONG-CHAIN PARAFFINS | PROTOLYTIC CRACKING | PRIMARY HYDROCRACKING MODES | AB-INITIO | C-C BONDS | RELATIVE RATES | CHEMISTRY, PHYSICAL | BRONSTED ACID SITES | ADSORBED CARBENIUM IONS | SOLID ACIDS | ISOBUTANE CRACKING
Journal Article
Journal of Catalysis, ISSN 0021-9517, 03/2002, Volume 206, Issue 2, pp. 295 - 304
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 11/1998, Volume 102, Issue 48, pp. 9863 - 9868
Density functional theory has been used to study the mechanism of the hydride transfer between alkanes and alkenes catalyzed by an acidic zeolite. The... 
OH-GROUPS | EXACT-EXCHANGE | QUANTUM | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SITES | CHEMISTRY, PHYSICAL | DENSITY-FUNCTIONAL THERMOCHEMISTRY | ADSORBED CARBENIUM IONS | ADSORPTION | ENERGIES | SOLID ACIDS | Oxidation-reduction reaction | Alkanes | Analysis | Olefins
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 07/1997, Volume 101, Issue 27, pp. 5346 - 5351
Quantum-chemical calculations were carried out on the mechanism of the zeolite-catalyzed hydrocarbon skeletal isomerization via the cyclopropane ring... 
OH-GROUPS | APPROXIMATION | BEHAVIOR | AB-INITIO | SURFACE | CHEMISTRY, PHYSICAL | K EI CHEMISTRY, PHYSICAL | ADSORBED CARBENIUM IONS | EXCHANGE | ENERGIES | H-MORDENITE | ELECTRONIC-STRUCTURE
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 01/1994, Volume 116, Issue 1, pp. 134 - 142
It has been found by means of quantum chemical calculations that by modifying the framework composition, i.e., changing the Si/Al ratio, and substitution of Al... 
SYNTHETIC ZEOLITES | ABINITIO | HYDROXYL-GROUPS | QUANTUM-MECHANICAL CALCULATIONS | SEMIEMPIRICAL METHODS | MOLECULAR-MODELS | UNIT-CELL | ELECTRONEGATIVITY | CHEMISTRY | OPTIMIZATION | ADSORBED CARBENIUM IONS
Journal Article
Journal of Catalysis, ISSN 0021-9517, 08/1999, Volume 186, Issue 1, pp. 134 - 146
Kinetic analysis of experimental data for 2-methylhexane cracking demonstrates that trends in activity and selectivity are well simulated by adjusting a single... 
ENGINEERING, CHEMICAL | REACTION SELECTIVITY | ALUMINUM SITE REACTIVITY | HYDROCARBON CRACKING | NONCLASSICAL CARBONIUM-IONS | CHEMISTRY, PHYSICAL | FAUJASITE-TYPE ZEOLITES | INFRARED-SPECTROSCOPY | ADSORBED CARBENIUM IONS | SOLID ACIDS | ISOBUTANE CRACKING | HYDROGEN TRANSFER | Zeolites | Analysis
Journal Article
Journal of Catalysis, ISSN 0021-9517, 12/1996, Volume 164, Issue 2, pp. 459 - 466
The activity, selectivity, and rate of deactivation of sulfated zirconia catalysts for isomerization of n -butane at 423 K depend on the temperature at which... 
ZRO2 | ACID SITES | OXIDE | HYDROCARBON CONVERSION | MANGANESE | CHEMISTRY, PHYSICAL | IRON | SOLID SUPERACID CATALYST | K EI CHEMISTRY, PHYSICAL | ADSORBED CARBENIUM IONS | N-BUTANE | H-MORDENITE | Butane | Zirconium | Zirconium oxide | Catalysts | Analysis | Isomerization | Sulfates
Journal Article
Colloids and Surfaces A: Physicochemical and Engineering Aspects, ISSN 0927-7757, 1999, Volume 158, Issue 1, pp. 189 - 200
Journal Article
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