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Simulation-based evaluation of zeolite adsorbents for the removal of emerging contaminants

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Outgoing claims: the papers this work cites, builds on, or argues with.

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Design of Organic Structure‐Directing Agents for the Controlled Synthesis of Zeolites for Use in Carbon Dioxide/Methane Membrane Separations
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Pharmaceuticals in the environment—Global occurrences and perspectives
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Factors affecting drug adsorption on beta zeolites
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Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals
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Benchmarking DFT-GGA calculations for the structure optimisation of neutral-framework zeotypes
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Computationally-Guided Synthesis of the 8-Ring Zeolite AEI
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Occurrence and Environmental Fate of Veterinary Antibiotics in the Terrestrial Environment
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Adsorption of paracresol in silicalite-1 and pure silica faujasite. A comparison study using molecular simulation
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The adsorption mechanisms of organic micropollutants on high-silica zeolites causing S-shaped adsorption isotherms: An experimental and Monte Carlo simulation study
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Influence of ionic strength, anions, cations, and natural organic matter on the adsorption of pharmaceuticals to silica
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The fate of pharmaceuticals and personal care products (PPCPs), endocrine disrupting contaminants (EDCs), metabolites and illicit drugs in a WWTW and environmental waters
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pH-Dependent adsorption of sulfa drugs on high silica zeolite: Modeling and kinetic study
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Pharmaceuticals and personal care products (PPCPs) in the freshwater aquatic environment
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Occurrence of pharmaceutical, recreational and psychotropic drug residues in surface water on the northern Antarctic Peninsula region
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Removal of sulfamethoxazole sulfonamide antibiotic from water by high silica zeolites: A study of the involved host–guest interactions by a combined structural, spectroscopic, and computational approach
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Clay minerals for adsorption of veterinary FQs: Behavior and modeling
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Physicochemical regeneration of high silica zeolite Y used to clean-up water polluted with sulfonamide antibiotics
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Adsorption and degradation of enrofloxacin, a veterinary antibiotic on natural zeolite
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Adsorptive removal of selected pharmaceuticals by mesoporous silica SBA-15
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Removal of sulfonamide antibiotics from water: Evidence of adsorption into an organophilic zeolite Y by its structural modifications
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Improved removal of estrogenic and pharmaceutical compounds in sewage effluent by full scale granular activated carbon: Impact on receiving river water
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Progress in the biological and chemical treatment technologies for emerging contaminant removal from wastewater: A critical review
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Mechanisms of removal of three widespread pharmaceuticals by two clay materials
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Adsorption of pharmaceuticals from aqueous solutions on synthetic zeolites
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The adsorption of salicylic acid, acetylsalicylic acid and atenolol from aqueous solutions onto natural zeolites and clays: Clinoptilolite, bentonite and kaolin
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Adsorption and reaction of sulfachloropyridazine sulfonamide antibiotic on a high silica mordenite: A structural and spectroscopic combined study
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Natural zeolites for pharmaceutical formulations: Preparation and evaluation of a clinoptilolite-based material
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Controlled release of 5-fluorouracil from microporous zeolites
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Occurrence of pharmaceutical compounds in urban wastewater: Removal, mass load and environmental risk after a secondary treatment—A review
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The removal of endocrine disrupting compounds, pharmaceutically activated compounds and cyanobacterial toxins during drinking water preparation using activated carbon—A review
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A review on the occurrence of micropollutants in the aquatic environment and their fate and removal during wastewater treatment
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Adsorptive removal of antibiotics from water and wastewater: Progress and challenges
inferredcites →https://doi.org/10.1016/j.scitotenv.2017.04.102openalex-snapshot
Occurrences and removal of pharmaceuticals and personal care products (PPCPs) in drinking water and water/sewage treatment plants: A review
inferredcites →https://doi.org/10.1016/j.seppur.2012.01.025openalex-snapshot
Zeolites for nitrosamine and pharmaceutical removal from demineralised and surface water: Mechanisms and efficacy
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Controlled release of Ibuprofen from dealuminated faujasites
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Antibiotic-Resistance Genes in Waste Water
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Removal of emerging contaminants of concern by alternative adsorbents
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Occurrence, partition and removal of pharmaceuticals in sewage water and sludge during wastewater treatment
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A review on emerging contaminants in wastewaters and the environment: Current knowledge, understudied areas and recommendations for future monitoring
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High-silica zeolites for adsorption of organic micro-pollutants in water treatment: A review
inferredcites →https://doi.org/10.1016/s0166-9834(00)82990-5openalex-snapshot
8th International zeolite conference
inferredcites →https://doi.org/10.1021/acs.chemmater.5b04578openalex-snapshot
Computationally Guided Synthesis of SSZ-52: A Zeolite for Engine Exhaust Clean-up
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Synthesis of 3D Large-Pore Germanosilicate Zeolites Using Imidazolium-Based Long Dications
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Pharmaceuticals of Emerging Concern in Aquatic Systems: Chemistry, Occurrence, Effects, and Removal Methods
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Adsorption of Pharmaceuticals from Water and Wastewater Using Nonconventional Low-Cost Materials: A Review
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Evaluation of Force-Field Calculations of Lattice Energies on a Large Public Dataset, Assessment of Pharmaceutical Relevance, and Comparison to Density Functional Theory
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Diffusion of Trimethylbenzenes and Xylenes in Zeolites with 12- and 10-Ring Channels as Catalyst for Toluene-Trimethylbenzene Transalkylation
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Adsorption of Polychlorinated Aromatics in EMT-Type Zeolites: A Combined Experimental-Simulation Approach
inferredcites →https://doi.org/10.1021/acs.jpcc.8b10770openalex-snapshot
Local Environment and Dynamic Behavior of Fluoride Anions in Silicogermanate Zeolites: A Computational Study of the AST Framework
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Influence of the N , N , N -Trimethyl-1-adamantyl Ammonium Structure-Directing Agent on Al Substitution in SSZ-13 Zeolite
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Entropic Separation of Styrene/Ethylbenzene Mixtures by Exploitation of Subtle Differences in Molecular Configurations in Ordered Crystalline Nanoporous Adsorbents
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What Is Measured When Measuring Acidity in Zeolites with Probe Molecules?
inferredcites →https://doi.org/10.1021/cr8002642openalex-snapshot
Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity
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Charge equilibration for molecular dynamics simulations
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DREIDING: a generic force field for molecular simulations
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Sulfonamide Antibiotics Embedded in High Silica Zeolite Y: A Combined Experimental and Theoretical Study of Host−Guest and Guest−Guest Interactions
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In vitro and in silico investigations of drug delivery via zeolite BEA
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Simulating the properties of small pore silicazeolites using interatomic potentials
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Interatomic potentials for SiO2
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Embedding monomers and dimers of sulfonamide antibiotics into high silica zeolite Y: an experimental and computational study of the tautomeric forms involved
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Computational prediction of chemically synthesizable organic structure directing agents for zeolites
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Advances in theory and their application within the field of zeolite chemistry
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Zeolite molecular accessibility and host–guest interactions studied by adsorption of organic probes of tunable size
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Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
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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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Efficient and accurate description of adsorption in zeolites
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The General Utility Lattice Program ( GULP )
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The right isotherms for the right reasons? Validation of generic force fields for prediction of methane adsorption in metal-organic frameworks
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Removal of antibiotics from aqueous solution using silicon-based materials. An overview
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ChEBI in 2016: Improved services and an expanding collection of metabolites
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PubChem 2019 update: improved access to chemical data
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Generalized Gradient Approximation Made Simple
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Pharmaceuticals and Personal Care Products in the Environment: What Are the Big Questions?
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Computational screening of structure directing agents for the synthesis of zeolites. A simplified model
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Development of a common priority list of pharmaceuticals relevant for the water cycle
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Adsorptive removal of sulfonamide antibiotics in livestock urine using the high-silica zeolite HSZ-385

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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