Inorganic Solid Acids and Their Use in Acid-Catalyzed Hydrocarbon Reactions
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May 1995 |
Impact of Zeolites on the Petroleum and Petrochemical Industry
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May 2009 |
Tin-containing zeolites are highly active catalysts for the isomerization of glucose in water
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March 2010 |
Rational Approaches toward the Design and Synthesis of Zeolitic Inorganic Open-Framework Materials
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September 2010 |
Effects of Si/Al Ratio on the Distribution of Framework Al and on the Rates of Alkane Monomolecular Cracking and Dehydrogenation in H-MFI
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December 2013 |
Quantum Mechanical Modeling of Catalytic Processes
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July 2011 |
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
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September 2012 |
Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes
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February 2013 |
Accurate Prediction of Hydrocarbon Interactions with Zeolites Utilizing Improved Exchange-Correlation Functionals and QM/MM Methods: Benchmark Calculations of Adsorption Enthalpies and Application to Ethene Methylation by Methanol
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July 2012 |
QM/MM: what have we learned, where are we, and where do we go from here?
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July 2006 |
Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches
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January 1996 |
Computational Elucidation of the Transition State Shape Selectivity Phenomenon
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January 2004 |
Structure and adsorption of a basic probe molecule on H-ZSM-5 nanostructured zeolite: An embedded ONIOM study
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October 2006 |
Effect of the size of the quantum region in a hybrid embedded-cluster scheme for zeolite systems
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September 2009 |
Selection and Validation of Charge and Lennard-Jones Parameters for QM/MM Simulations of Hydrocarbon Interactions with Zeolites
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May 2011 |
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
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January 2008 |
Systematic optimization of long-range corrected hybrid density functionals
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February 2008 |
Insights into the Kinetics of Cracking and Dehydrogenation Reactions of Light Alkanes in H-MFI
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June 2013 |
Crystal structure and structure-related properties of ZSM-5
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July 1981 |
Structural Characterization of Zeolite Beta
- Newsam, J. M.; Treacy, M. M. J.; Koetsier, W. T.
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Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 420, Issue 1859
https://doi.org/10.1098/rspa.1988.0131
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journal
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December 1988 |
Reinvestigation of the crystal structure of the zeolite hydrated NaX
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July 1970 |
Crystal Structure of Dehydrated CsZSM-5 (5.8Al): Evidence for Nonrandom Aluminum Distribution †
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May 2000 |
Prediction of preferred proton locations in HMFI/benzene complexes by molecular mechanics calculations. Comparison with nmr, structural and calorimetric results
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December 1994 |
Location of Al and Acid Strength of Brφnsted Acid in Beta Zeolite
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January 2009 |
Uniform Catalytic Site in Sn-β-Zeolite Determined Using X-ray Absorption Fine Structure
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September 2005 |
Structural, Electronic, and Bonding Properties of Zeolite Sn-Beta: A Periodic Density Functional Theory Study
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January 2006 |
Determination of the catalytically active oxidation Lewis acid sites in Sn-beta zeolites, and their optimisation by the combination of theoretical and experimental studies
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journal
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August 2005 |
Mechanism of the Meerwein−Ponndorf−Verley−Oppenauer (MPVO) Redox Equilibrium on Sn− and Zr−Beta Zeolite Catalysts
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October 2006 |
Metalloenzyme-like catalyzed isomerizations of sugars by Lewis acid zeolites
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June 2012 |
Analysis of the Reaction Mechanism and Catalytic Activity of Metal-Substituted Beta Zeolite for the Isomerization of Glucose to Fructose
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April 2014 |
All-atom empirical force field for nucleic acids: I. Parameter optimization based on small molecule and condensed phase macromolecular target data
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January 2000 |
Combinedab initio/empirical approach for optimization of Lennard-Jones parameters
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journal
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February 1998 |
Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory
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journal
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July 2012 |
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
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journal
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September 2014 |
Computer Simulations of the Energetics and Siting of n-Alkanes in Zeolites
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journal
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August 1994 |
Simulating the Adsorption of Alkanes in Zeolites
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journal
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May 1994 |
Adsorption equilibria of hydrocarbons on highly dealuminated zeolites
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March 1986 |
Sorption and packing of n-alkane molecules in ZSM-5
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journal
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May 1987 |
Adsorption site heterogeneity in silicalite: a calorimetric study
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journal
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July 1987 |
Adsorption of Methane, Ethane, Ethylene, and Carbon Dioxide on High Silica Pentasil Zeolites and Zeolite-like Materials Using Gas Chromatography Pulse Technique
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journal
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October 1993 |
Chromatographic study of alkanes in silicalite: Equilibrium properties
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June 1993 |
Correlation between initial heats of adsorption and structural parameters of molecular sieves with different chemical composition - a calorimetric study
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journal
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January 1993 |
Gas Adsorption on Silicalite
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journal
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January 1994 |
Calorimetric Heats of Adsorption and Adsorption Isotherms. 2. O 2 , N 2 , Ar, CO 2 , CH 4 , C 2 H 6 , and SF 6 on NaX, H-ZSM-5, and Na-ZSM-5 Zeolites
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journal
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January 1996 |
Adsorption Equilibria of C 5 −C 10 Normal Alkanes in Silicalite Crystals
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journal
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January 1996 |
TEOM: A Unique Technique for Measuring Adsorption Properties. Light Alkanes in Silicalite-1
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May 1998 |
Physisorption and chemisorption of alkanes and alkenes in H-FAU: a combined ab initio–statistical thermodynamics study
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January 2009 |
Adsorption of C2−C8 n -Alkanes in Zeolites
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journal
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September 2010 |
ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
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journal
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January 2014 |
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
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journal
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January 2006 |
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
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journal
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July 2007 |
Density-functional exchange-energy approximation with correct asymptotic behavior
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journal
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September 1988 |
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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journal
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January 1988 |
Structure, Stability, and Lewis Acidity of Mono and Double Ti, Zr, and Sn Framework Substitutions in BEA Zeolites: A Periodic Density Functional Theory Study
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journal
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February 2013 |
Experimental and Theoretical Study of n -Butanal Self-Condensation over Ti Species Supported on Silica
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journal
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July 2014 |
Computational Study of p -Xylene Synthesis from Ethylene and 2,5-Dimethylfuran Catalyzed by H-BEA
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journal
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September 2014 |
Automated Transition State Searches without Evaluating the Hessian
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journal
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September 2012 |
A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches
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journal
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April 2014 |
Adsorption of Branched and Cyclic Paraffins in Silicalite. 1. Equilibrium
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journal
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January 1995 |
Calorimetric study of the absorption of n-butane and but-l-ene on a highly dealuminated Y-type zeolite and on silicalite
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journal
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April 1983 |
Calorimetric study on the state of aromatic molecules sorbed on silicalite
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journal
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January 1987 |
Brønsted Acid Site and Pore Controlled Siting of Alkane Sorption in Acidic Molecular Sieves
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journal
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July 1997 |
Heats of adsorption for ammonia and pyridine in H-ZSM-5: evidence for identical Brønsted-acid sites
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journal
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March 1994 |
Calorimetric Study of Alcohol and Nitrile Adsorption Complexes in H-ZSM-5
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journal
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May 1997 |
Carbon monoxide, dinitrogen and carbon dioxide adsorption on zeolite H-Beta: IR spectroscopic and thermodynamic studies
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journal
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August 2011 |
Quantitative Measurements of Brønsted Acidity of Zeolites by Ammonia IRMS–TPD Method and Density Functional Calculation
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journal
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August 2007 |
Intrinsic Catalytic Cracking Activity of Hexane over H−ZSM-5, H−β and H−Y Zeolites
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journal
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February 1999 |