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Semiempirical GGA-type density functional constructed with a long-range dispersion correction
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journal
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January 2006 |
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Theoretical study of the adsorption of ethylene on alkali-exchanged zeolites
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journal
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January 2003 |
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Structure and Density of Active Zn Species in Zn/H-ZSM5 Propane Aromatization Catalysts
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journal
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October 1998 |
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An Examination of Brønsted Acid Sites in H-[Fe]ZSM-5 for Olefin Oligomerization and Adsorption
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journal
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August 2002 |
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Factors Controlling the Acidity of Zeolites
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journal
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December 2014 |
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The influence of oxonium ion and carbenium ion stabilities on the Alcohol/H-ZSM-5 interaction*1
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journal
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April 1986 |
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A temperature-programmed desorption study of olefin oligomerization in H$z.sbnd;ZSM-5*1
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journal
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January 1989 |
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VMD: Visual molecular dynamics
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journal
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February 1996 |
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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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journal
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July 1996 |
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Design parameters for the construction and operation of heat-flow calorimeters
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journal
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March 1998 |
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Amine adsorption in H-ZSM-5
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journal
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January 1990 |
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Structure and function of metal cations in light alkane reactions catalyzed by modified H-ZSM5
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journal
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December 1996 |
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A calorimetric investigation of CO, N2, and O2 in alkali-exchanged MFI
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journal
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May 2000 |
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Periodic, vdW-corrected density functional theory investigation of the effect of Al siting in H-ZSM-5 on chemisorption properties and site-specific acidity
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journal
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July 2014 |
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An examination of alkali-exchanged BEA zeolites as possible Lewis-acid catalysts
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journal
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May 2016 |
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Endothermic Reforming of n -Hexane on Metal (Pt, Ga) Containing H-ZSM-5 at High Pressures
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journal
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October 2015 |
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Zn-Promoted H-ZSM-5 for Endothermic Reforming of n -Hexane at High Pressures
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journal
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March 2016 |
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Study of Zn and Ga Exchange in H-[Fe]ZSM-5 and H-[B]ZSM-5 Zeolites
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journal
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December 2016 |
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Heat-Flow Measurements for n -Hexane Reactions on H-ZSM-5 and H(Zn)-ZSM-5: Implications for Endothermic Reforming in Hypersonic Aircraft
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journal
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May 2017 |
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An Adsorption Study of CH 4 on ZSM-5, MOR, and ZSM-12 Zeolites
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journal
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December 2015 |
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Adsorption of Small Alkanes on ZSM-5 Zeolites: Influence of Brønsted Sites
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journal
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June 2016 |
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Scaling Relations for Acidity and Reactivity of Zeolites
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journal
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October 2017 |
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Toward More Complete Descriptors of Reactivity in Catalysis by Solid Acids
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journal
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July 2016 |
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Room-Temperature Ethene Hydrogenation Activity of Transition-Metal-Free HY Zeolites
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journal
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December 2018 |
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What Is Measured When Measuring Acidity in Zeolites with Probe Molecules?
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journal
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January 2019 |
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Propylene Hydrogenation and Propane Dehydrogenation by a Single-Site Zn 2+ on Silica Catalyst
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journal
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March 2014 |
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Comprehensive Benchmarking of a Density-Dependent Dispersion Correction
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journal
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October 2011 |
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Comparison of the Acidic Properties of H-[Al]ZSM-5, H-[Fe]ZSM-5, and H-[Ga]ZSM-5 Using Microcalorimetry, Hexane Cracking, and Propene Oligomerization
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journal
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May 1995 |
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Molecular motions and carbon-13 chemical shift anisotropy of acetone adsorbed in H-ZSM-5 zeolite
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journal
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July 1993 |
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Characterization of acidity in H-ZSM-5, H-ZSM-12, H-Mordenite, and H-Y using microcalorimetry
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journal
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August 1993 |
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A calorimetric study of simple bases in H-ZSM-5: a comparison with gas-phase and solution-phase acidities
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journal
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December 1993 |
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Carbon-13 NMR identification of intermediates formed by 2-methyl-2-propanol adsorption in H-ZSM-5
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journal
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February 1989 |
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Quantum Chemical Modeling of Benzene Ethylation over H-ZSM-5 Approaching Chemical Accuracy: A Hybrid MP2:DFT Study
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journal
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August 2010 |
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Relationship between Differential Heats of Adsorption and Brønsted Acid Strengths of Acidic Zeolites: H-ZSM-5 and H-Mordenite
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journal
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January 1996 |
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Roles for Cyclopentenyl Cations in the Synthesis of Hydrocarbons from Methanol on Zeolite Catalyst HZSM-5
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journal
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May 2000 |
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Interaction of Molecular Nitrogen and Oxygen with Extraframework Cations in Zeolites with Double Six-Membered Rings of Oxygen-Bridged Silicon and Aluminum Atoms: A DFT Study
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journal
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June 2005 |
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Calorimetric Study of Alcohol and Nitrile Adsorption Complexes in H-ZSM-5
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journal
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May 1997 |
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Predicting Absolute and Site Specific Acidities for Zeolite Catalysts by a Combined Quantum Mechanics/Interatomic Potential Function Approach †
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journal
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November 1997 |
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Calorimetric and FTIR Studies of Acetonitrile on H-[Fe]ZSM-5 and H-[Al]ZSM-5
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journal
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February 1998 |
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Calorimetric Study of Adsorption of Alkanes in High-Silica Zeolites
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journal
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August 1998 |
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Calorimetric Investigation of CO and N 2 for Characterization of Acidity in Zeolite H−MFI
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journal
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May 1999 |
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Coordination of alkali metal ions in ZSM-5: A combined quantum mechanics/interatomic potential function study
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journal
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January 2003 |
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Cation-exchanged SAPO-34 for adsorption-based hydrocarbon separations: predictions from dispersion-corrected DFT calculations
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journal
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January 2014 |
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Adsorption and reaction properties of SnBEA, ZrBEA and H-BEA for the formation of p-xylene from DMF and ethylene
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journal
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January 2016 |
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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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journal
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April 2010 |
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A generalized-gradient approximation exchange hole model for dispersion coefficients
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journal
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January 2011 |
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Alkane adsorption in Na-exchanged chabazite: The influence of dispersion forces
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journal
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February 2011 |
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Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
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journal
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September 2012 |
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Propane Aromatization over HZSM‐5 and Ga/HZSM‐5 Catalysts
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journal
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February 2008 |
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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journal
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October 1996 |
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From ultrasoft pseudopotentials to the projector augmented-wave method
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journal
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January 1999 |
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Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
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journal
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February 2009 |
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Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
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journal
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August 2009 |
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Generalized Gradient Approximation Made Simple
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journal
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October 1996 |
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Van der Waals Density Functional for General Geometries
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journal
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June 2004 |
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XSEDE: Accelerating Scientific Discovery
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journal
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September 2014 |
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Direct carbon-carbon coupling of furanics with acetic acid over Brønsted zeolites
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journal
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September 2016 |
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Insights into Current Limitations of Density Functional Theory
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journal
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August 2008 |