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Ab initio screening of cation-exchanged zeolites for biofuel purification
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Performance of CuII‐, PbII‐, and HgII‐Exchanged Mordenite in the Adsorption of I2, ICH3, H2O, CO, ClCH3, and Cl2: A Density Functional Study
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Isolation of Renewable Phenolics by Adsorption on Ultrastable Hydrophobic MIL‐140 Metal–Organic Frameworks
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Analytical techniques tailored for biomass transformation to biofuels
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Accurate description of van der Waals complexes by density functional theory including empirical corrections
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Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
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Adsorption of NO, NO2, CO, H2O and CO2 over isolated monovalent cations in faujasite zeolite: a periodic DFT investigation
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Adsorption of H2O, NH3 and C6H6 on alkali metal cations in internal surface of mordenite and in external surface of smectite: a DFT study
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CO2 adsorption in LiY and NaY at high temperature: molecular simulations compared to experiments
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Henry's constants, isotherms and heats of adsorption of some hydrocarbons in zeolites of faujasite type with different content of sodium cations
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Atlas of Zeolite Framework Types
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Production of advanced biofuels: Co-processing of upgraded pyrolysis oil in standard refinery units
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Fuel characterisation, engine performance, combustion and exhaust emissions with a new renewable Licella biofuel
inferredcites →https://doi.org/10.1016/j.fuel.2009.04.011openalex-snapshot
Adsorption of thiophene and toluene on NaY zeolites exchanged with Ag(I), Ni(II) and Zn(II)
inferredcites →https://doi.org/10.1016/j.fuel.2011.08.041openalex-snapshot
Fuels from bio-oils: Bio-oil production from different residual sources, characterization and thermal conditioning
inferredcites →https://doi.org/10.1016/j.fuel.2011.11.033openalex-snapshot
n-Heptane cracking over mixtures of HY and HZSM-5 zeolites: Influence of the presence of phenol
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Alkylation of benzene with ethylene over faujasite zeolite investigated by the ONIOM method
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Selective adsorption of thiophene and 1-benzothiophene on metal-ion-exchanged zeolites in organic medium
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Computational comparison of the efficiency of nanoporous zeolite frameworks for separation of phenol from water
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Extraframework cation distributions in X and Y faujasite zeolites: A review
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Copper sites in zeolites - quantitative IR studies
inferredcites →https://doi.org/10.1016/j.micromeso.2016.09.047openalex-snapshot
Evaluation of volatile iodine trapping in presence of contaminants: A periodic DFT study on cation exchanged-faujasite
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Detection of VOCs by microwave transduction using dealuminated faujasite DAY zeolites as gas sensitive materials
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Removal of phenol from wastewater by different separation techniques
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Introduction to Zeolite Science and Practice
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Effects of the zeolite framework on the adsorption of ethylene and benzene on alkali-exchanged zeolites: an ONIOM study
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A Fractionally Ionic Approach to Polarizability and van der Waals Many-Body Dispersion Calculations
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Accurate Adsorption Thermodynamics of Small Alkanes in Zeolites. Ab initio Theory and Experiment for H-Chabazite
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Selective Capture of Phenol from Biofuel Using Protonated Faujasite Zeolites with Different Si/Al Ratios
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Synthesis of Transportation Fuels from Biomass: Chemistry, Catalysts, and Engineering
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Improved Density Dependent Correction for the Description of London Dispersion Forces
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Absolute electronegativity and hardness: application to inorganic chemistry
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New Sorbents for Desulfurization by π-Complexation: Thiophene/Benzene Adsorption
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Removal of Phenol from Water by Adsorption Using Zeolites
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Adsorptive Removal of Aromatic Compounds Present in Wastewater by Using Dealuminated Faujasite Zeolite
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Water adsorption on zeolites: ab-initio interpretation of IR data
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Adsorption of water on ZSM 5 zeolites
inferredcites →https://doi.org/10.1021/j100722a020openalex-snapshot
Variation of the lattice parameter with aluminum content in synthetic sodium faujasites. Evidence for ordering of the framework ions
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Metal ion-aromatic complexes. XX. Preparation and molecular structure of anthracenetetrakis(silver perchlorate) monohydrate
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Proton Mobility, Intrinsic Acid Strength, and Acid Site Location in Zeolites Revealed by Varying Temperature Infrared Spectroscopy and Density Functional Theory Studies
inferredcites →https://doi.org/10.1021/jp0105903openalex-snapshot
A Simple Model for Predicting the Na+ Distribution in Anhydrous NaY and NaX Zeolites
inferredcites →https://doi.org/10.1021/jp048056topenalex-snapshot
Ab Initio Simulation of Lewis Sites in Mordenite and Comparative Study of the Strength of Active Sites via CO Adsorption
inferredcites →https://doi.org/10.1021/jp0533729openalex-snapshot
A Density Functional Theory Study of Molecular and Dissociative Adsorption of H2 on Active Sites in Mordenite
inferredcites →https://doi.org/10.1021/jp062059jopenalex-snapshot
Cation Migration upon Adsorption of Methanol in NaY and NaX Faujasite Systems: A Molecular Dynamics Approach
inferredcites →https://doi.org/10.1021/jp106536mopenalex-snapshot
Adsorption of C2−C8 n-Alkanes in Zeolites
inferredcites →https://doi.org/10.1021/jp2097313openalex-snapshot
Density Functional Theory Study on the Adsorption of H2S and Other Claus Process Tail Gas Components on Copper- and Silver-Exchanged Y Zeolites
inferredcites →https://doi.org/10.1021/jp805976aopenalex-snapshot
Adsorption of Benzene to Copper in CuHY Zeolite
inferredcites →https://doi.org/10.1021/la981284sopenalex-snapshot
Interaction of Water with Alkali-Metal Cation-Exchanged X Type Zeolites: A Temperature-Programmed Desorption (TPD) and X-ray Diffraction Study
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Porous materials with pre-designed single-molecule traps for CO2 selective adsorption
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Selective nitrogen capture by porous hybrid materials containing accessible transition metal ion sites
inferredcites →https://doi.org/10.1039/b927476fopenalex-snapshot
The role of the extra-framework cations in the adsorption of CO2 on faujasite Y
inferredcites →https://doi.org/10.1039/c0ee00436gopenalex-snapshot
Catalytic routes for the conversion of biomass into liquid hydrocarbon transportation fuels
inferredcites →https://doi.org/10.1039/c0gc00464bopenalex-snapshot
Catalytic upgrading of bio-oil using 1-octene and 1-butanol over sulfonic acid resin catalysts
inferredcites →https://doi.org/10.1039/c1gc15181aopenalex-snapshot
Effect of H2S and CO on the transformation of 2-ethylphenol as a model compound of bio-crude over sulfided Mo-based catalysts: propositions of promoted active sites for deoxygenation pathways based on an experimental study
inferredcites →https://doi.org/10.1039/c5cs00029gopenalex-snapshot
Advances in theory and their application within the field of zeolite chemistry
inferredcites →https://doi.org/10.1039/c5cs00520eopenalex-snapshot
Synthesis, characterisation, and catalytic evaluation of hierarchical faujasite zeolites: milestones, challenges, and future directions
inferredcites →https://doi.org/10.1039/c7cs00153copenalex-snapshot
Gas/vapour separation using ultra-microporous metal–organic frameworks: insights into the structure/separation relationship
inferredcites →https://doi.org/10.1039/c7me00097aopenalex-snapshot
Cooperative effects of inorganic and organic structure-directing agents in ZSM-5 crystallization
inferredcites →https://doi.org/10.1039/c8me00014jopenalex-snapshot
Correlative analysis of metal organic framework structures through manifold learning of Hirshfeld surfaces
inferredcites →https://doi.org/10.1039/f19736902158openalex-snapshot
Adsorption of benzene and cyclohexane on faujasite-type zeolites. Part 2.—Adsorption site efficiency and zeolite field influence at high coverage
inferredcites →https://doi.org/10.1039/f19797502662openalex-snapshot
Influence of Li+, Na+ and K+ cation concentrations in X and Y zeolites on isotherms and heats of adsorption of propane and water
inferredcites →https://doi.org/10.1063/1.4750979openalex-snapshot
Van der Waals interactions between hydrocarbon molecules and zeolites: Periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory
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Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning
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A DFT investigation of the adsorption of iodine compounds and water in H-, Na-, Ag-, and Cu- mordenite
inferredcites →https://doi.org/10.1081/ss-120035937openalex-snapshot
Selective Adsorption of Organosulfur Compounds from Transportation Fuels by π‐Complexation
inferredcites →https://doi.org/10.1088/0953-8984/28/4/045201openalex-snapshot
Many-body dispersion corrections for periodic systems: an efficient reciprocal space implementation
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Self-Consistent Equations Including Exchange and Correlation Effects
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Ab initio molecular dynamics for liquid metals
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Projector augmented-wave method
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From ultrasoft pseudopotentials to the projector augmented-wave method
inferredcites →https://doi.org/10.1103/physrevlett.102.073005openalex-snapshot
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
inferredcites →https://doi.org/10.1103/physrevlett.108.236402openalex-snapshot
Accurate and Efficient Method for Many-Body van der Waals Interactions
inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-snapshot
Generalized Gradient Approximation Made Simple
inferredcites →https://doi.org/10.1126/science.aam8310openalex-snapshot
Hydrolytically stable fluorinated metal-organic frameworks for energy-efficient dehydration
inferredcites →https://doi.org/10.1127/ejm/11/2/0333openalex-snapshot
The crystal structure of a low-silica dehydrated NaX zeolite
inferredcites →https://doi.org/10.1142/9781860949555openalex-snapshot
Zeolites for Cleaner Technologies
inferredcites →https://doi.org/10.1201/9780203911167openalex-snapshot
Handbook of Zeolite Science and Technology
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Are dispersion corrections accurate outside equilibrium? A case study on benzene
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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