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A Periodic DFT Study of Isobutene Chemisorption in Proton-Exchanged Zeolites: Dependence of Reactivity on the Zeolite Framework Structure
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Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/9783527610044openalex-snapshot
Handbook of Heterogeneous Catalysis
inferredcites →https://doi.org/10.1002/jcc.540160511openalex-snapshot
The relaxation of molecular crystal structures using a distributed multipole electrostatic model
inferredcites →https://doi.org/10.1006/jcat.1997.1779openalex-snapshot
Kinetics of Hydro-isomerization ofn-Hexane over Platinum Containing Zeolites
inferredcites →https://doi.org/10.1006/jcat.2000.3087openalex-snapshot
The Brønsted–Evans–Polanyi Relation and the Volcano Plot for Ammonia Synthesis over Transition Metal Catalysts
inferredcites →https://doi.org/10.1006/jcat.2001.3266openalex-snapshot
A DFT Study of Isomerization and Transalkylation Reactions of Aromatic Species Catalyzed by Acidic Zeolites
inferredcites →https://doi.org/10.1006/jcat.2001.3451openalex-snapshot
A Periodic DFT Study of the Isomerization of Thiophenic Derivatives Catalyzed by Acidic Mordenite
inferredcites →https://doi.org/10.1007/0-306-47667-3_1openalex-snapshot
Theoretical Study of Reactions Catalyzed by Acidic Zeolite
inferredcites →https://doi.org/10.1007/978-1-4757-9643-8openalex-snapshot
Chemical Kinetics and Catalysis
inferredcites →https://doi.org/10.1007/bf01029659openalex-snapshot
Synthesis of a gallosilicate analogue of high silica, large Port Mordenitel
inferredcites →https://doi.org/10.1007/bf02475328openalex-snapshot
Interaction of aromatics with Brönsted sites in zeolites: Demarcation line between regions of stable existence of H-complexes and ion pairs for various types of bases
inferredcites →https://doi.org/10.1016/0021-9517(89)90139-5openalex-snapshot
Quantum chemical study of the electronic structure and geometry of surface alkoxy groups as probable active intermediates of heterogeneous acidic catalysts: What are the adsorbed carbenium ions?
inferredcites →https://doi.org/10.1016/0039-6028(94)00731-4openalex-snapshot
Reversible work transition state theory: application to dissociative adsorption of hydrogen
inferredcites →https://doi.org/10.1016/0144-2449(84)90024-1openalex-snapshot
Shape-selective catalysis in zeolites
inferredcites →https://doi.org/10.1016/0927-0256(96)00008-0openalex-snapshot
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
inferredcites →https://doi.org/10.1016/0927-6513(94)00002-6openalex-snapshot
Organic catalysis over zeolites: A perspective on reaction paths within micropores
inferredcites →https://doi.org/10.1016/b978-0-444-50701-3.x5000-9openalex-snapshot
Atlas of Zeolite Framework Types
inferredcites →https://doi.org/10.1016/s0009-2614(00)00628-xopenalex-snapshot
Spontaneous proton transfer between O-sites in zeolites
inferredcites →https://doi.org/10.1016/s0167-2991(08)63613-7openalex-snapshot
Chapter 15 Hydrocarbon Processing with Zeolites
inferredcites →https://doi.org/10.1016/s0167-2991(08)x6067-7openalex-snapshot
Introduction to Zeolite Science and Practice
inferredcites →https://doi.org/10.1016/s0920-5861(00)00473-9openalex-snapshot
Migration of butene isomers onto the acidic OH groups in small micropores of ferrierite
inferredcites →https://doi.org/10.1016/s0920-5861(00)00558-7openalex-snapshot
Influence of the zeolite structure and acidity on the hydroisomerization of n-heptane
inferredcites →https://doi.org/10.1016/s0920-5861(00)00573-3openalex-snapshot
Linear hexane isomerization over the natural zeolite based catalysts depending on the zeolite phase composition
inferredcites →https://doi.org/10.1016/s0920-5861(00)00578-2openalex-snapshot
Isomerization of C5–C7 n-alkanes on unidirectional large pore zeolites: activity, selectivity and adsorption features
inferredcites →https://doi.org/10.1016/s0926-860x(00)00583-4openalex-snapshot
Investigations on the reaction mechanism of the skeletal isomerization of n-butenes to isobutene
inferredcites →https://doi.org/10.1016/s0926-860x(00)00687-6openalex-snapshot
Investigations on the reaction mechanism of the skeletal isomerization of n-butenes to isobutene
inferredcites →https://doi.org/10.1016/s0926-860x(99)00257-4openalex-snapshot
Effects of water and ion-exchanged counterion on the FTIR spectra of ZSM-5. I. NaH-ZSM-5:
inferredcites →https://doi.org/10.1016/s1351-4180(02)00754-7openalex-snapshot
Chemical kinetics and catalysis
inferredcites →https://doi.org/10.1016/s1381-1169(00)00286-7openalex-snapshot
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inferredcites →https://doi.org/10.1016/s1381-1169(01)00177-7openalex-snapshot
Solid-state NMR studies of n-butene isomerisation over H-ferrierite
inferredcites →https://doi.org/10.1016/s1381-1169(97)00095-2openalex-snapshot
Ab initio calculations on the mechanisms of hydrocarbon conversion in zeolites: Skeletal isomerisation and olefin chemisorption
inferredcites →https://doi.org/10.1016/s1387-1811(00)00154-2openalex-snapshot
Structures of organic sorption complexes of zeolites
inferredcites →https://doi.org/10.1021/bk-1999-0721.ch028openalex-snapshot
Acidic Catalysis by Zeolites: Ab Initio Modeling of Transition Structures
inferredcites →https://doi.org/10.1021/cr9411637openalex-snapshot
Incorporation of Gallium into Zeolites: Syntheses, Properties and Catalytic Application
inferredcites →https://doi.org/10.1021/ie960661yopenalex-snapshot
Microkinetics Modeling of the Hydroisomerization of n-Hexane
inferredcites →https://doi.org/10.1021/j100085a027openalex-snapshot
Computer Simulations of the Energetics and Siting of n-Alkanes in Zeolites
inferredcites →https://doi.org/10.1021/j100369a057openalex-snapshot
Effects of alkyl chain length on the adsorption of an N-alkylated Acridine Orange cation by colloidally dispersed zirconium phosphate
inferredcites →https://doi.org/10.1021/ja00017a012openalex-snapshot
Zeolites versus aluminosilicate clusters: the validity of a local description
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inferredcites →https://doi.org/10.1021/ja0103795openalex-snapshot
A Periodic DFT Study of Intramolecular Isomerization Reactions of Toluene and Xylenes Catalyzed by Acidic Mordenite
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inferredcites →https://doi.org/10.1021/jp004081xopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp0041048openalex-snapshot
Influence of Alkali and Alkaline Earth Cations on the Brønsted Acidity of Zeolites
inferredcites →https://doi.org/10.1021/jp010158lopenalex-snapshot
Adsorption and Diffusion of n-Hexane/2-Methylpentane Mixtures in Zeolite Silicalite: Experiments and Modeling
inferredcites →https://doi.org/10.1021/jp952864qopenalex-snapshot
Toward an Understanding of Zeolite Y as a Cracking Catalyst with the Use of Periodic Charge Equilibration
inferredcites →https://doi.org/10.1021/jp9927698openalex-snapshot
Concentration and Chainlength Dependence of the Diffusivity of Alkanes in Zeolites Studied with MD Simulations
inferredcites →https://doi.org/10.1021/jp993194hopenalex-snapshot
Ab Initio and Density Functional Study of the Activation Barrier for Ethane Cracking in Cluster Models of Zeolite H-ZSM-5
inferredcites →https://doi.org/10.1021/jp993843popenalex-snapshot
Structural and Acidic Properties of Mordenite. An ab Initio Density-Functional Study
inferredcites →https://doi.org/10.1021/la000583qopenalex-snapshot
FT-IR Study of the Isomerization of n-Butene over Different Zeolites
inferredcites →https://doi.org/10.1023/a:1016664610545openalex-snapshot
Reaction mechanisms on liquid and solid acid catalysts. Correlation with acidity
inferredcites →https://doi.org/10.1023/a:1019044926400openalex-snapshot
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inferredcites →https://doi.org/10.1038/309534a0openalex-snapshot
Effect of a heated patch of auroral ionosphere on VLF-radio wave propagation
inferredcites →https://doi.org/10.1038/374042a0openalex-snapshot
Commensurate ‘freezing’ of alkanes in the channels of a zeolite
inferredcites →https://doi.org/10.1038/374044a0openalex-snapshot
Controlled growth of microporous crystals nucleated in reverse micelles
inferredcites →https://doi.org/10.1038/41944openalex-snapshot
The crystal structure of the asymmetric GroEL–GroES–(ADP)7 chaperonin complex
inferredcites →https://doi.org/10.1039/a805616aopenalex-snapshot
Quantum-chemical studies of alkene chemisorption in chabazite: A comparison of cluster and embedded-cluster models
inferredcites →https://doi.org/10.1039/a808037bopenalex-snapshot
Cluster and periodic ab initio study of the ethane-ethene hydride transfer reaction catalyzed by acid chabazite. Is the cluster model able to describe accurately the host–guest interactions?
inferredcites →https://doi.org/10.1063/1.1340673openalex-snapshot
Ab initio investigation of the adsorption of benzene in mordenite
inferredcites →https://doi.org/10.1063/1.1355769openalex-snapshot
Adsorption of linear hydrocarbons in zeolites: A density-functional investigation
inferredcites →https://doi.org/10.1063/1.481604openalex-snapshot
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inferredcites →https://doi.org/10.1080/00268979500101011openalex-snapshot
Grand canonical Monte Carlo simulations of chain molecules: adsorption isotherms of alkanes in zeolites
inferredcites →https://doi.org/10.1088/0953-8984/6/40/015openalex-snapshot
Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements
inferredcites →https://doi.org/10.1103/physrevb.23.5048openalex-snapshot
Self-interaction correction to density-functional approximations for many-electron systems
inferredcites →https://doi.org/10.1103/physrevb.48.13115openalex-snapshot
Ab initio molecular dynamics for open-shell transition metals
inferredcites →https://doi.org/10.1103/physrevb.49.14251openalex-snapshot
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inferredcites →https://doi.org/10.1103/physrevb.51.4014openalex-snapshot
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inferredcites →https://doi.org/10.1103/physrevb.54.11169openalex-snapshot
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
inferredcites →https://doi.org/10.1103/physrevb.54.16533openalex-snapshot
Generalized gradient approximation for the exchange-correlation hole of a many-electron system
inferredcites →https://doi.org/10.1103/physrevlett.78.3701openalex-snapshot
How Floppy Modes Give Rise to Adsorption Sites in Zeolites
inferredcites →https://doi.org/10.1524/zkri.1961.115.5-6.439openalex-snapshot
The crystal structure of mordenite (ptilolite)*
inferredcites →https://doi.org/10.1524/zpch.1963.36.3_4.252openalex-snapshot
Advances in Chemical Engineering
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.2139/ssrn.4758293openalex-extracted
Dft Study of the Possible Mechanisms for the Synthesis of Α-Cyanophosphonates from Β-Nitrostyrenes
inferred← citeshttps://doi.org/10.1002/9781118551462.ch7openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527610044.hetcat0088openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527630295.ch11openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/adts.202500379openalex-snapshot
DFT Study of the Possible Mechanisms for Synthesizing α‐Cyanophosphonates from β‐Nitrostyrenes
inferred← citeshttps://doi.org/10.1002/ange.200501002openalex-snapshot
Protonated Isobutene in Zeolites: tert‐Butyl Cation or Alkoxide?
inferred← citeshttps://doi.org/10.1002/ange.200907015openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/anie.200501002openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/anie.200907015openalex-snapshot
The tert‐Butyl Cation in H‐Zeolites: Deprotonation to Isobutene and Conversion into Surface Alkoxides
inferred← citeshttps://doi.org/10.1002/cctc.202100009openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chem.200500184openalex-snapshot
A Multisite Molecular Mechanism for Baeyer–Villiger Oxidations on Solid Catalysts Using Environmentally Friendly H2O2 as Oxidant
inferred← citeshttps://doi.org/10.1002/cphc.200500023openalex-snapshot
Investigation of Ethylene Dimerization over Faujasite Zeolite by the ONIOM Method
inferred← citeshttps://doi.org/10.1002/hc.21318openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.21057openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/poc.1771openalex-snapshot
Possibility of non‐adiabatic level crossing by DFT study of tautomerism and potential energy surfaces in of 3‐hydroxy‐5‐(pyrimidin‐2‐yl)‐2H‐pyrrol‐2‐one and its tautomer
inferred← citeshttps://doi.org/10.1002/poc.1939openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.20668openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.22566openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.22847openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/slct.202402734openalex-snapshot
C 4 H 7 + System on Zeolite Y: The Relative Stability Among Ionic Carbocations and Covalent Alkoxides
inferred← citeshttps://doi.org/10.1007/1-4020-3286-2_13openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-3-319-27282-5_16openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-3-319-44680-6_4openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-3-319-50257-1_4-1openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-94-007-0711-5_16openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-94-007-1003-0_30openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00894-008-0435-4openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00894-010-0933-zopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10562-014-1438-7openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11224-011-9813-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11224-015-0567-yopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11244-006-0003-zopenalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-12-805057-6.00005-3openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-12-823144-9.00010-8openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-012164137-5/50007-8openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.apcata.2007.09.050openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.arabjc.2012.12.007openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.cattod.2006.02.079openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.cattod.2018.06.009openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.cattod.2020.02.011openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chemphys.2023.112136openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.comptc.2011.08.004openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.comptc.2019.03.014openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.cplett.2005.10.149openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.cplett.2009.12.003openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jcat.2004.08.019openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jcat.2004.12.016openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jcat.2005.01.035openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jcat.2006.08.013openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jcat.2006.08.022openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jcat.2010.02.001openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jcat.2012.07.014openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jcat.2015.02.012openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jcat.2016.10.021openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jcat.2016.11.010openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmgm.2013.04.002openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmgm.2021.108012openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmgm.2026.109436openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.micromeso.2009.03.032openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.molcata.2005.04.021openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.molcata.2005.07.029openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.molcata.2005.10.009openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.molcata.2006.04.060openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.molcata.2006.11.007openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.molliq.2024.124078openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.saa.2011.03.038openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.saa.2015.03.028openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.theochem.2007.08.019openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.theochem.2009.09.032openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.theochem.2010.01.006openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.theochem.2010.06.031openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0021-9517(02)00148-3openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0167-2991(04)80494-4openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0167-2991(05)80014-xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0167-2991(06)81537-5openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0167-2991(07)80808-1openalex-snapshot
Applications of Quantum Chemical Methods in Zeolite Science
inferred← citeshttps://doi.org/10.1016/s0167-2991(07)80810-xopenalex-snapshot
Acid and Base Catalysis on Zeolites
inferred← citeshttps://doi.org/10.1021/acs.chemrev.2c00896openalex-snapshot
Molecular Views on Mechanisms of Brønsted Acid-Catalyzed Reactions in Zeolites
inferred← citeshttps://doi.org/10.1021/acs.iecr.1c04105openalex-snapshot
Kinetic Modeling of Ethene Oligomerization on Bifunctional Nickel and Acid β Zeolites
inferred← citeshttps://doi.org/10.1021/acs.iecr.9b02989openalex-snapshot
On Reaction Pathways and Intermediates During Catalytic Olefin Cracking over ZSM-5
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b07025openalex-snapshot
Carbocation Stability in H-ZSM5 at High Temperature
inferred← citeshttps://doi.org/10.1021/acs.jpcb.1c02929openalex-snapshot
Probing Monomer and Dimer Adsorption Trends in the MFI Framework
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c03061openalex-snapshot
Interaction of C3–C5 Alkenes with Zeolitic Brønsted Sites: π‑Complexes, Alkoxides, and Carbenium Ions in H‑FER
inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c04090openalex-snapshot
Diffusivity of Propylene in One-Dimensional Medium-Pore Zeolites
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b09059openalex-snapshot
Origin of Zeolite Confinement Revisited by Energy Decomposition Analysis
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b08176openalex-snapshot
Scaling Relations for Acidity and Reactivity of Zeolites
inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b12230openalex-snapshot
Restructuring of MFI Framework Zeolite Models and Their Associated Artifacts in Density Functional Theory Calculations
inferred← citeshttps://doi.org/10.1021/acscatal.8b01511openalex-snapshot
Deactivation Kinetics of Solid Acid Catalyst with Laterally Interacting Protons
inferred← citeshttps://doi.org/10.1021/acscatal.8b04462openalex-snapshot
Location of the Active Sites for Ethylcyclohexane Hydroisomerization by Ring Contraction and Expansion in the EUO Zeolitic Framework
inferred← citeshttps://doi.org/10.1021/acsengineeringau.2c00004openalex-snapshot
Catalytic Conversion of Alkenes on Acidic Zeolites: Automated Generation of Reaction Mechanisms and Lumping Technique
inferred← citeshttps://doi.org/10.1021/acsomega.1c05532openalex-snapshot
Monomolecular Cracking of Propane: Effect of Zeolite Confinement and Acidity
inferred← citeshttps://doi.org/10.1021/ar700210fopenalex-snapshot
Reactivity of Surface Alkoxy Species on Acidic Zeolite Catalysts
inferred← citeshttps://doi.org/10.1021/ci0500583openalex-snapshot
Probing the Structural and Electronic Factors Affecting the Adsorption and Reactivity of Alkenes in Acidic Zeolites Using DFT Calculations and Multivariate Statistical Methods
inferred← citeshttps://doi.org/10.1021/cr8002642openalex-snapshot
Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity
inferred← citeshttps://doi.org/10.1021/ct1005505openalex-snapshot
Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies
inferred← citeshttps://doi.org/10.1021/ie0508839openalex-snapshot
Alkylation on Solid Acids. Part 1. Experimental Investigation of Catalyst Deactivation
inferred← citeshttps://doi.org/10.1021/ie800062mopenalex-snapshot
Skeletal Isomerization of Butene in Fixed Beds. Part 2. Kinetic and Flow Modeling
inferred← citeshttps://doi.org/10.1021/ja035923jopenalex-snapshot
Theoretical Study of the Methylbenzene Side-Chain Hydrocarbon Pool Mechanism in Methanol to Olefin Catalysis
inferred← citeshttps://doi.org/10.1021/ja0381712openalex-snapshot
Computational Elucidation of the Transition State Shape Selectivity Phenomenon
inferred← citeshttps://doi.org/10.1021/ja039432aopenalex-snapshot
Reaction Intermediates in Acid Catalysis by Zeolites: Prediction of the Relative Tendency To Form Alkoxides or Carbocations as a Function of Hydrocarbon Nature and Active Site Structure
inferred← citeshttps://doi.org/10.1021/ja061018yopenalex-snapshot
On the Reactivity of Surface Methoxy Species in Acidic Zeolites
inferred← citeshttps://doi.org/10.1021/jp034382hopenalex-snapshot
DFT Investigation of Alkoxide Formation from Olefins in H-ZSM-5
inferred← citeshttps://doi.org/10.1021/jp0371985openalex-snapshot
Theoretical Investigation of the Dimerization of Linear Alkenes Catalyzed by Acidic Zeolites
inferred← citeshttps://doi.org/10.1021/jp0489875openalex-snapshot
Role of Rare Earth Cations in Y Zeolite for Hydrocarbon Cracking
inferred← citeshttps://doi.org/10.1021/jp049227xopenalex-snapshot
A Periodic Density Functional Theory Study of Cumene Formation Catalyzed by H-Mordenite
inferred← citeshttps://doi.org/10.1021/jp063568oopenalex-snapshot
Theoretical Study of CuIY Zeolite: Structure and Electronic Properties
inferred← citeshttps://doi.org/10.1021/jp066652copenalex-snapshot
H−ZSM-5 Modified Zeolite: Quantum Chemical Models of Acidic Sites
inferred← citeshttps://doi.org/10.1021/jp071659vopenalex-snapshot
Topological Analysis of the Electronic Charge Density in the Ethene Protonation Reaction Catalyzed by Acidic Zeolite
inferred← citeshttps://doi.org/10.1021/jp103247fopenalex-snapshot
New Insights into the Effects of Acid Strength on the Solid Acid-Catalyzed Reaction: Theoretical Calculation Study of Olefinic Hydrocarbon Protonation Reaction
inferred← citeshttps://doi.org/10.1021/jp2067606openalex-snapshot
Physisorption and Chemisorption of Linear Alkenes in Zeolites: A Combined QM-Pot(MP2//B3LYP:GULP)–Statistical Thermodynamics Study
inferred← citeshttps://doi.org/10.1021/jp209991yopenalex-snapshot
Skeletal Isomerization of 1-Butene over Ferrierite Zeolite: A Quantum Chemical Analysis of Structures and Reaction Mechanisms
inferred← citeshttps://doi.org/10.1021/jp304081kopenalex-snapshot
Isobutene Protonation in H-FAU, H-MOR, H-ZSM-5, and H-ZSM-22
inferred← citeshttps://doi.org/10.1021/jp406879topenalex-snapshot
Hyperfine Coupling Constants of the Mu-t-Butyl Radical in NaY and USY Compared with Similar Data in the Bulk and with Ab Initio Theory
inferred← citeshttps://doi.org/10.1021/jp711109mopenalex-snapshot
Physisorption and Chemisorption of Hydrocarbons in H-FAU Using QM-Pot(MP2//B3LYP) Calculations
inferred← citeshttps://doi.org/10.1021/jp7112363openalex-snapshot
Benchmark Data for Interactions in Zeolite Model Complexes and Their Use for Assessment and Validation of Electronic Structure Methods
inferred← citeshttps://doi.org/10.1021/la047395aopenalex-snapshot
Ab Initio and Microcalorimetric Investigations of Alkene Adsorption on Phosphotungstic Acid
inferred← citeshttps://doi.org/10.1023/b:catl.0000019335.48350.24openalex-snapshot
Alkylcarbenium Ion Concentrations in Zeolite Pores During Octane Hydrocracking on Pt/H-USY Zeolite
inferred← citeshttps://doi.org/10.1038/nature06552openalex-snapshot
Towards a molecular understanding of shape selectivity
inferred← citeshttps://doi.org/10.1038/srep02349openalex-snapshot
Synergistic effect of Brønsted acid and platinum on purification of automobile exhaust gases
inferred← citeshttps://doi.org/10.1039/b819435copenalex-snapshot
Physisorption and chemisorption of alkanes and alkenes in H-FAU: a combined ab initio–statistical thermodynamics study
inferred← citeshttps://doi.org/10.1039/c8cy01194jopenalex-snapshot
Olefin methylation and cracking reactions in H-SSZ-13 investigated with ab initio and DFT calculations
inferred← citeshttps://doi.org/10.1039/d0cy02366copenalex-snapshot
Dehydration of butanol towards butenes over MFI, FAU and MOR: influence of zeolite topology
inferred← citeshttps://doi.org/10.1039/d3cy00642eopenalex-snapshot
Universal descriptors for zeolite topology and acidity to predict the stability of butene cracking intermediates
inferred← citeshttps://doi.org/10.1039/d4cy00321gopenalex-snapshot
The effect of molecular shape and pore structure on local and nanoscale cresol behaviour in commercial zeolite catalysts
inferred← citeshttps://doi.org/10.1039/d5ay00507hopenalex-snapshot
Exposing active sites in zeolites with fluoropyridines as NMR probe molecules
inferred← citeshttps://doi.org/10.1063/1.2786995openalex-snapshot
Theoretical study of the structure and properties of Na-MOR and H-MOR zeolite models
inferred← citeshttps://doi.org/10.1080/01614940701804745openalex-snapshot
Propane Aromatization over HZSM‐5 and Ga/HZSM‐5 Catalysts
inferred← citeshttps://doi.org/10.1080/08927020903530963openalex-snapshot
Computational study of simple and water-assisted tautomerism of 1,3-oxazine-4,6-diones and 1,3-thiazine-4,6-diones
inferred← citeshttps://doi.org/10.1080/08927022.2011.582585openalex-snapshot
Computational study of dynamic motions and possibility of crossing between surfaces in 3-hydroxy-5-(1H-pyrrol-2-yl)-2H-pyrrol-2-one
inferred← citeshttps://doi.org/10.1134/s0022476612040063openalex-snapshot
DFT, AIM, and NBO analyses of 1-methyl-2-thioxoimidazolidin-4-one tautomers and their complexes with iodine
inferred← citeshttps://doi.org/10.1146/annurev-chembioeng-060713-040032openalex-snapshot
Experimental and Theoretical Methods in Kinetic Studies of Heterogeneously Catalyzed Reactions
inferred← citeshttps://doi.org/10.21203/rs.3.rs-3737180/v1openalex-snapshot
DFT study of the possible mechanisms for the synthesis of α-cyanophosphonates from β- nitrostyrenes
inferred← citeshttps://doi.org/10.70675/207b9bdfz8a6dz482bza96fz5d111741800dopenalex-snapshot
Impact of the topology of the zeolite structure on the mechanism and selectivity of ethylcyclohexane bifunctional isomerization : experiments, ab initio calculations and multi-scale kinetic modelling
inferred← citeshttps://doi.org/10.70675/d372cecfzc77az4090z9755z7f4f48cb78beopenalex-snapshot
Mechanisms and kinetics of alkenes isomerization and cracking in chabazite zeolite quantified by constrained ab initio molecular dynamics
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