ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT
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June 2005 |
Generalized Gradient Approximation Made Simple
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October 1996 |
Reactive molecular simulations of protonation of water clusters and depletion of acidity in H-ZSM-5 zeolite
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January 2014 |
Role of the ionic environment in enhancing the activity of reacting molecules in zeolite pores
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May 2021 |
Mechanism of the Catalytic Conversion of Methanol to Hydrocarbons
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December 2012 |
Conversion of Methanol into Hydrocarbons over Zeolite H-ZSM-5: Ethene Formation Is Mechanistically Separated from the Formation of Higher Alkenes
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November 2006 |
Calorimetric Study of Alcohol and Nitrile Adsorption Complexes in H-ZSM-5
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May 1997 |
Effects of added phosphorus on conversion of ethanol to propylene over ZSM-5 catalysts
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May 2012 |
Mechanistic Understanding of Catalytic Conversion of Ethanol to 1-Butene over 2D-Pillared MFI Zeolite
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December 2020 |
Formation and Decomposition of Surface Ethoxy Species on Acidic Zeolite Y
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August 2005 |
Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption
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August 2012 |
IR Spectrum and Structure of Protonated Ethanol Dimer: Implications for the Mobility of Excess Protons in Solution
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August 2004 |
Genesis and Stability of Hydronium Ions in Zeolite Channels
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January 2019 |
Electronic and Chemical State of Aluminum from the Single- (K) and Double-Electron Excitation (KL II&III , KL I ) X-ray Absorption Near-Edge Spectra of α-Alumina, Sodium Aluminate, Aqueous Al 3+ ·(H 2 O) 6 , and Aqueous Al(OH) 4 –
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June 2015 |
Crystal Structure of Dehydrated CsZSM-5 (5.8Al): Evidence for Nonrandom Aluminum Distribution †
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May 2000 |
Anharmonicity and Confinement in Zeolites: Structure, Spectroscopy, and Adsorption Free Energy of Ethanol in H-ZSM-5
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March 2016 |
FTIR Adsorption Studies of H 2 O and CH 3 OH in the Isostructural H-SSZ-13 and H-SAPO-34: Formation of H-Bonded Adducts and Protonated Clusters
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April 2005 |
Quantitatively Probing the Al Distribution in Zeolites
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May 2014 |
Dehydration Pathways of 1-Propanol on HZSM-5 in the Presence and Absence of Water
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December 2015 |
Relativistic segmented contraction basis sets with core-valence correlation effects for atoms 57La through 71Lu: Sapporo-DK-nZP sets (n = D, T, Q)
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June 2012 |
A fast and robust algorithm for Bader decomposition of charge density
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June 2006 |
Calorimetric study on the state of C1–C4 alcohols sorbed on silicalite
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January 1989 |
Aluminum Siting in Silicon-Rich Zeolite Frameworks: A Combined High-Resolution27Al NMR Spectroscopy and Quantum Mechanics / Molecular Mechanics Study of ZSM-5
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September 2007 |
A new mixing of Hartree–Fock and local density‐functional theories
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January 1993 |
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
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April 2005 |
Verifying the mechanism of the ethene-to-propene conversion on zeolite H-SSZ-13
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May 2014 |
New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community
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October 2019 |
Tracking the Chemical Transformations at the Brønsted Acid Site upon Water-Induced Deprotonation in a Zeolite Pore
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October 2017 |
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
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September 2010 |
Time-Resolved Studies of Ethylene and Propylene Reactions in Zeolite H-MFI by In-Situ Fast IR Heating and UV Raman Spectroscopy
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October 2012 |
Activity of Cu–Al–Oxo Extra-Framework Clusters for Selective Methane Oxidation on Cu-Exchanged Zeolites
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July 2021 |
Methanol Usage in Toluene Methylation with Medium and Large Pore Zeolites
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March 2013 |
Direct Modeling of EXAFS Spectra from Molecular Dynamics Simulations
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January 1996 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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April 2010 |
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
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May 2020 |
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
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September 2007 |
Influence of Hydronium Ions in Zeolites on Sorption
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March 2019 |
An Ethoxy Intermediate in Ethanol Dehydration on Brønsted Acid Sites in Zeolite
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June 2005 |
Framework Sites Preferred by Aluminum in Zeolite ZSM-5. Structure of a Fully Dehydrated, Fully Cs + -Exchanged ZSM-5 Crystal (MFI, Si/Al = 24)
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November 2011 |
Ab initio calculation of the dynamical properties of PPP and PPV
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January 2006 |
Segmented contracted basis sets for atoms H through Xe: Sapporo-(DK)-nZP sets (n = D, T, Q)
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February 2012 |
Catalytic Test Reactions for Probing the Acidity and Basicity of Zeolites
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January 2008 |
Zeolite Structural Confinement Effects Enhance One-Pot Catalytic Conversion of Ethanol to Butadiene
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April 2017 |
Real-space multiple-scattering calculation and interpretation of x-ray-absorption near-edge structure
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September 1998 |
Stable single-unit-cell nanosheets of zeolite MFI as active and long-lived catalysts
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September 2009 |
Shape-selective alkylation of naphthalene and methylnaphthalene with methanol over H-ZSM-5 zeolite catalysts
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October 1986 |
Influence of Intracrystalline Ionic Strength in MFI Zeolites on Aqueous Phase Dehydration of Methylcyclohexanols
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September 2021 |
Ethylene to Propylene by One-Pot Catalytic Cascade Reactions
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March 2015 |
Inorganic Solid Acids and Their Use in Acid-Catalyzed Hydrocarbon Reactions
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May 1995 |
Effect of Collective Dynamics and Anharmonicity on Entropy in Heterogenous Catalysis: Building the Case for Advanced Molecular Simulations
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July 2020 |
Mechanistic insights into aqueous phase propanol dehydration in H-ZSM-5 zeolite
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October 2016 |
A general hypothesis on zeolites physicochemical properties. Applications to adsorption, acidity, catalysis, and electrochemistry
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January 1979 |
New vistas in zeolite and molecular sieve catalysis
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March 1993 |
Effects of Zeolite Structural Confinement on Adsorption Thermodynamics and Reaction Kinetics for Monomolecular Cracking and Dehydrogenation of n -Butane
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March 2016 |
DFT-based microkinetic modeling of ethanol dehydration in H-ZSM-5
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July 2016 |
Transformation of ethanol into hydrocarbons on ZSM-5 zeolites modified with iron in different ways
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July 2008 |
Adsorption complexes of methanol on zeolite ZSM-5
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January 1990 |
Solvent-enabled control of reactivity for liquid-phase reactions of biomass-derived compounds
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February 2018 |
Control of the Reaction Mechanism of Alkylaromatics Transalkylation by Means of Molecular Confinement Effects Associated to Zeolite Channel Architecture
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May 2019 |
Acid Zeolites: An Attempt to Develop Unifying Concepts (P. H. Emmett Award Address, 1981)
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January 1982 |