Advancements in wastewater Treatment: A computational analysis of adsorption characteristics of cationic dyes pollutants on amide Functionalized-MOF nanostructure MIL-53 (Al) surfaces

Adsorption mechanism of shell powders on heavy metal ions Pb2+/Cd2+ and the purification efficiency for contaminated soils

(2023) Bing Bai et al.   Frontiers in Earth Science

An investigation on the influence of highly acidic media on the microstructural stability and dye adsorption performance of UiO-66

(2023) Kamyar Mirzaei et al.   APPLIED SURFACE SCIENCE

Functional porous Ce-UiO-66 MOF@Keratin composites for the efficient adsorption of trypan blue dye from wastewater: A step towards practical implementations

(2023) Vinayak Hegde et al.   CHEMICAL ENGINEERING JOURNAL

Study of modified PVDF membranes with high-capacity adsorption features using Quantum mechanics, Monte Carlo, and Molecular Dynamics Simulations

(2023) Iman Salahshoori et al.   JOURNAL OF MOLECULAR LIQUIDS

Methylene diisocyanate - aided tailoring of nanotitania for dispersion engineering through polyurethane mixed matrix membranes: Experimental investigations

(2023) Iman Salahshoori et al.   Arabian Journal of Chemistry

Insights into the morphology and gas separation characteristics of methylene diisocyanate (MDI)-functionalized nanoTiO2 polyurethane: quantum mechanics and molecular simulations studies

(2023) Iman Salahshoori et al.   Journal of Materials Research and Technology-JMR&T

An in silico study of sustainable drug pollutants removal using carboxylic acid functionalized-MOF nanostructures (MIL-53 (Al)-(COOH)2): Towards a greener future

(2023) Iman Salahshoori et al.   DESALINATION

A critical review on the treatment of dye-containing wastewater: Ecotoxicological and health concerns of textile dyes and possible remediation approaches for environmental safety

(2022) Rania Al-Tohamy et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Fabrication of Stable MIL-53(Al) for Excellent Removal of Rhodamine B

(2022) Xiaoyu Ma et al.   LANGMUIR

Influence of Initial pH Value on the Adsorption of Reactive Black 5 Dye on Powdered Activated Carbon: Kinetics, Mechanisms, and Thermodynamics

(2022) Branka Vojnović et al.   MOLECULES

Recent Advances in MOF-Based Adsorbents for Dye Removal from the Aquatic Environment

(2022) Mohammadreza Beydaghdari et al.   Energies

Theoretical and experimental study of the photodegradation of methyl orange in the presence of different morphologies of Au-ZnO using Monte Carlo dynamic simulation

(2022) Bahareh Fahimirad et al.   ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH

Molecular Insight into Dye–Surfactant Interaction at Premicellar Concentrations: A Combined Two-Photon Absorption and Molecular Dynamics Simulation Study

(2022) Sk Imadul Islam et al.   LANGMUIR

First-Principles Study on the Adsorption Characteristics of Corrosive Species on Passive Film TiO2 in a NaCl Solution Containing H2S and CO2

(2022) Pan Dong et al.   Metals

Tailoring of 2D MoS2 microspheres on 3D low-cost DE for the efficient removal of hazardous cationic dyes

(2022) U.T. Uthappa et al.   ADVANCED POWDER TECHNOLOGY

A comprehensive review on water remediation using UiO-66 MOFs and their derivatives

(2022) Richelle M. Rego et al.   CHEMOSPHERE

A deep insight of solubility behavior, mechanical quantum, thermodynamic, and mechanical properties of Pebax-1657 polymer blends with various types of vinyl polymers: A mechanical quantum and molecular dynamics simulation study

(2022) Iman Salahshoori et al.   JOURNAL OF MOLECULAR LIQUIDS

Ag, Au, Pt, and Au-Pt nanoclusters in [N1114][C1SO3] ionic liquid: A molecular dynamics study

(2022) Majid Namayandeh Jorabchi et al.   JOURNAL OF MOLECULAR LIQUIDS

Experimental, DFT and MD simulation studies of Mordant Black 11 dye adsorption onto polyaniline in aqueous solution

(2022) Hind Hajjaoui et al.   JOURNAL OF MOLECULAR LIQUIDS

Underwater oleophobic-super hydrophilic strontium-MOF for efficient oil/water separation

(2022) Arvind Raj et al.   CHEMICAL ENGINEERING JOURNAL

Adsorption of sulfonamides on polyamide microplastics in an aqueous solution: behavior, structural effects, and its mechanism

(2022) Zhangsong Jiang et al.   CHEMICAL ENGINEERING JOURNAL

Facile synthesis of CoFe2O4@MIL–53(Al) nanocomposite for fast dye removal: Adsorption models, optimization and recyclability

(2022) Luan Minh Nguyen et al.   ENVIRONMENTAL RESEARCH

Metal-Organic Frameworks: Synthetic Methods and Potential Applications

(2021) Catherine P. Raptopoulou   Materials

Synthesis, molecular dynamics simulation and adsorption study of different pollutants on functionalized mesosilica

(2021) Rasool Pelalak et al.   Scientific Reports

Enhanced Water Purification Performance of Ionic Liquid Impregnated Metal–Organic Framework: Dye Removal by [BMIM][PF6]/MIL-53(Al) Composite

(2021) Safiyye Kavak et al.   Frontiers in Chemistry

Adsorptive removal of different pollutants using metal-organic framework adsorbents

(2021) Asiata Omotayo Ibrahim et al.   JOURNAL OF MOLECULAR LIQUIDS

Quasi-Universal Solubility Behavior of Light Gases in Imidazolium-Based Ionic Liquids with Varying Anions: A Molecular Dynamics Simulation Study

(2021) Majid Namayandeh Jorabchi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular dynamics simulation of carbon peapod-like nanomaterials in desalination process

(2021) Mohsen Abbaspour et al.   DESALINATION

Molecular modeling investigation on mechanism of cationic dyes removal from aqueous solutions by mesoporous materials

(2021) Zahra Heidari et al.   JOURNAL OF MOLECULAR LIQUIDS

Molecular dynamic simulations and quantum chemical calculations of adsorption process using amino-functionalized silica

(2021) Yan Cao et al.   JOURNAL OF MOLECULAR LIQUIDS

Elevated performance of the neat, hybrid and composite membranes by the addition of nanoparticles (ZIF-67): A molecular dynamics study

(2021) Iman Salahshoori et al.   POLYMER BULLETIN

The removal of anionic and cationic dyes from an aqueous solution using biomass-based activated carbon

(2021) Nurul Umairah M. Nizam et al.   Scientific Reports

Adsorption of methylene blue cationic dye onto brookite and rutile phases of titanium dioxide: Quantum chemical and molecular dynamic simulation studies

(2021) M. Khnifira et al.   INORGANIC CHEMISTRY COMMUNICATIONS

Cerium based UiO-66 MOF as a multipollutant adsorbent for universal water purification

(2021) Richelle M. Rego et al.   JOURNAL OF HAZARDOUS MATERIALS

Adsorption of Eriochrome Black T on the chitin surface: Experimental study, DFT calculations and molecular dynamics simulation

(2021) W. Boumya et al.   JOURNAL OF MOLECULAR LIQUIDS

Evaluation of the effect of silica nanoparticles, temperature and pressure on the performance of PSF/PEG/SiO2 mixed matrix membranes: A molecular dynamics simulation (MD) and design of experiments (DOE) study

(2021) Iman Salahshoori et al.   JOURNAL OF MOLECULAR LIQUIDS

Improvement efficiency of the of poly (ether-block-amide) -Cellulose acetate (Pebax-CA) blend by the addition of nanoparticles (MIL-53 and NH2-MIL-53): A molecular dynamics study

(2021) Iman Salahshoori et al.   JOURNAL OF POLYMER RESEARCH

Characterization of TiC ceramics with SiC and/or WC additives using electron microscopy and electron probe micro-analysis

(2021) Seyed Ali Delbari et al.   Journal of the Taiwan Institute of Chemical Engineers

Electrostatic Potential Topology for Probing Molecular Structure, Bonding and Reactivity

(2021) Shridhar R. Gadre et al.   MOLECULES

Microwave-assisted solvothermal synthesis of defective zirconium-organic framework as a recyclable nano-adsorbent with superior adsorption capacity for efficient removal of toxic organic dyes

(2021) Linh Ho Thuy Nguyen et al.   Colloid and Interface Science Communications

Separation of H2O/CO2 Mixtures by MFI Membranes: Experiment and Monte Carlo Study

(2021) Alexander Wotzka et al.   Membranes

Recovery of Manganese Ions from Aqueous Solutions with Cyanex 272 Using Emulsion Liquid Membrane Technique: A Design of Experiment Study

(2021) Iman Salahshoori et al.   Journal of Sustainable Metallurgy

Adsorption mechanisms investigation of methylene blue on the (0 0 1) zeolite 4A surface in aqueous medium by computational approach and molecular dynamics

(2021) M. Khnifira et al.   APPLIED SURFACE SCIENCE

Synergistic inhibition effects of hydrophilic monomeric substances on CH4 hydrate as revealed by experimental and computational approaches

(2021) Woojin Go et al.   CHEMICAL ENGINEERING JOURNAL

Condensation‐Assisted Separation of Alkanes by Silica Membranes with Wide Pore Size Distribution

(2021) Phuong Nguyen Xuan Vo et al.   CHEMIE INGENIEUR TECHNIK

Adsorptive removal of dyes from wastewater using a metal-organic framework: A review

(2021) Md Jamal Uddin et al.   CHEMOSPHERE

Classification and role of modulators on crystal engineering of metal organic frameworks (MOFs)

(2021) Danni Jiang et al.   COORDINATION CHEMISTRY REVIEWS

Chemical pollution: A growing peril and potential catastrophic risk to humanity

(2021) Ravi Naidu et al.   ENVIRONMENT INTERNATIONAL

Cisplatin uptake and release assessment from hydrogel synthesized in acidic and neutral medium: An experimental and molecular dynamics simulation study

(2021) Iman Salahshoori et al.   JOURNAL OF MOLECULAR LIQUIDS

Investigation of doped carbon nanotubes on desalination process using molecular dynamics simulations

(2021) Mohsen Abbaspour et al.   JOURNAL OF MOLECULAR LIQUIDS

Synthesis of highly stable nanoscale MIL-53 MOF and its application for the treatment of complex mixed dye solutions and real-time dye industry effluent

(2021) Anjali A. Meshram et al.   SEPARATION AND PURIFICATION TECHNOLOGY

Rapid Removal of Mercury from Water by Novel MOF/PP Hybrid Membrane

(2021) Jian Gao et al.   Nanomaterials

Molecular dynamics and quantum simulation of different cationic dyes removal from contaminated water using UiO-66 (Zr)-(COOH)2 metal–organic framework

(2021) Li Feng et al.   JOURNAL OF MOLECULAR LIQUIDS

Synthesis of visible light activated metal-organic framework coated on titania nanocomposite (MIL-53(Al)@TiO2) and dye photodegradation

(2021) Zolfa Zokaee et al.   JOURNAL OF SOLID STATE CHEMISTRY

Synthesis, theoretical calculation and anticancer activity of 4,6-diacetylresorcinol-dithiocarbazates and their Copper(II) complexes

(2020) Francielle C. Lima et al.   JOURNAL OF MOLECULAR STRUCTURE

Investigation of experimental results and D-optimal design of hafnium ion extraction from aqueous system using emulsion liquid membrane technique

(2020) Iman Salahshoori et al.   Journal of the Iranian Chemical Society

The effect of silica nanoparticles on polysulfone–polyethylene glycol (PSF/PEG) composite membrane on gas separation and rheological properties of nanocomposites

(2020) Iman Salahshoori et al.   POLYMER BULLETIN

Adsorptive removal of dye and antibiotic from water with functionalized zirconium-based metal organic framework and graphene oxide composite nanomaterial Uio-66-(OH)2/GO

(2020) Yingzhu Sun et al.   APPLIED SURFACE SCIENCE

Adsorption behaviour of chronic blistering agents on graphdiyne; excellent correlation among SAPT, reduced density gradient (RDG) and QTAIM analyses

(2020) Sidra Khan et al.   JOURNAL OF MOLECULAR LIQUIDS

A combined molecular dynamic simulation, DFT calculations, and experimental study of the eriochrome black T dye adsorption onto chitosan in aqueous solutions

(2020) Malika Khnifira et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

Molecular dynamics simulation of novel diamino-functionalized hollow mesosilica spheres for adsorption of dyes from synthetic wastewater

(2020) Rasool Pelalak et al.   JOURNAL OF MOLECULAR LIQUIDS

Efficient Adsorption of Dyes Using Polyethyleneimine-Modified NH2-MIL-101(Al) and its Sustainable Application as a Flame Retardant for an Epoxy Resin

(2020) Jia Wang et al.   ACS Omega

Use of metal-organic framework to remove chromium (VI) from aqueous solutions

(2019) Zahra Noraee et al.   Journal of Environmental Health Science and Engineering

Tailoring the Properties of UiO-66 through Defect Engineering: A Review

(2019) Yi Feng et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Amine activated diatom xerogel hybrid material for efficient removal of hazardous dye

(2019) Ganesan Sriram et al.   MATERIALS CHEMISTRY AND PHYSICS

Mesoporous copper zinc bimetallic imidazolate MOF as nanofiller to improve gas separation performance of PEBA-based membranes

(2019) Rokhsare Kardani et al.   JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY

Investigation of the gas permeability properties from polysulfone/polyethylene glycol composite membrane

(2019) Danial Nasirian et al.   POLYMER BULLETIN

The effect of ZIF-90 particle in Pebax/PSF composite membrane on the transport properties of CO2, CH4 and N2 gases by molecular dynamics simulation method

(2019) Ali hatami et al.   CHINESE JOURNAL OF CHEMICAL ENGINEERING

Synthesis, DFT calculations and molecular docking study of mixed ligand metal complexes containing 4,4′-dimethyl-2,2′-bipyridyl as α-glucosidase inhibitors

(2019) Davut Avcı et al.   JOURNAL OF MOLECULAR STRUCTURE

Dye Removal from Water and Wastewater Using Various Physical, Chemical, and Biological Processes

(2018) Krzysztof Piaskowski et al.   JOURNAL OF AOAC INTERNATIONAL

Rigorous prognostication and modeling of gas adsorption on activated carbon and Zeolite-5A

(2018) Amir Dashti et al.   JOURNAL OF ENVIRONMENTAL MANAGEMENT

Investigation of the task oriented dual function inhibitors in gas hydrate inhibition: A review

(2018) Sana Yaqub et al.   FLUID PHASE EQUILIBRIA

Quantum chemical calculations and molecular modeling for methylene blue removal from water by a lignin-chitosan blend

(2018) Mashallah Rezakazemi et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

Computational study of acid blue 80 dye adsorption on low cost agricultural Algerian olive cake waste: Statistical mechanics and molecular dynamic simulations

(2018) Khadra–Hanane Toumi et al.   JOURNAL OF MOLECULAR LIQUIDS

The application of different typological and structural MOFs-based materials for the dyes adsorption

(2018) Danni Jiang et al.   COORDINATION CHEMISTRY REVIEWS

Investigation and comparative study of the quantum molecular descriptors derived from the theoretical modeling and Monte Carlo simulation of two new macromolecular polyepoxide architectures TGEEBA and HGEMDA

(2018) R. Hsissou et al.   JOURNAL OF KING SAUD UNIVERSITY SCIENCE

Application of saponin biosurfactant and its recovery in the MEUF process for removal of methyl violet from wastewater

(2017) Kulbhushan Samal et al.   JOURNAL OF ENVIRONMENTAL MANAGEMENT

Molecular simulation and experimental investigation of temperature effect on chitosan-nanosilica supported mixed matrix membranes for dehydration of ethanol via pervaporation

(2017) Morteza Asghari et al.   JOURNAL OF MOLECULAR LIQUIDS

A simple guiding principle for the temperature dependence of the solubility of light gases in imidazolium-based ionic liquids derived from molecular simulations

(2017) Daniela Kerlé et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Synthesis, characterization, molecular docking, DNA binding, cytotoxicity and DFT studies of 1-(4-methoxyphenyl)-3-(pyridine-3-ylmethyl)thiourea

(2016) Md Mushtaque et al.   JOURNAL OF MOLECULAR STRUCTURE

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

(2012) Marcus D Hanwell et al.   Journal of Cheminformatics

Application of low-cost adsorbents for dye removal – A review

(2009) V.K. Gupta et al.   JOURNAL OF ENVIRONMENTAL MANAGEMENT

Adsorption of methylene blue on low-cost adsorbents: A review

(2009) Mohd. Rafatullah et al.   JOURNAL OF HAZARDOUS MATERIALS