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

Elucidating the Sorption Mechanisms of Environmental Pollutants Using Molecular Simulation

(2023) Seyedeh Zahra Mousavi et al.   Industrial & Engineering Chemistry Research

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

Polymeric photocatalytic membrane: An emerging solution for environmental remediation

(2022) Sukanya Kundu et al.   CHEMICAL ENGINEERING JOURNAL

Occurrence, toxic effects, and mitigation of pesticides as emerging environmental pollutants using robust nanomaterials – A review

(2022) Azeem Intisar et al.   CHEMOSPHERE

Degradation of toxic agrochemicals and pharmaceutical pollutants: Effective and alternative approaches toward photocatalysis

(2022) A. Saravanan et al.   ENVIRONMENTAL POLLUTION

Current status of microbes involved in the degradation of pharmaceutical and personal care products (PPCPs) pollutants in the aquatic ecosystem

(2022) Mathiyazhagan Narayanan et al.   ENVIRONMENTAL POLLUTION

Iron-based materials for simultaneous removal of heavy metal(loid)s and emerging organic contaminants from the aquatic environment: Recent advances and perspectives

(2022) Yishu Gong et al.   ENVIRONMENTAL POLLUTION

Overview of non-steroidal anti-inflammatory drugs degradation by advanced oxidation processes

(2022) Thiago Lopes da Silva et al.   Journal of Cleaner Production

Organophosphate pesticides an emerging environmental contaminant: Pollution, toxicity, bioremediation progress, and remaining challenges

(2022) Himanshu Mali et al.   Journal of Environmental Sciences-China

The adsorption of Tenofovir in aqueous solution on activated carbon produced from maize cobs: Insights from experimental, molecular dynamics simulation, and DFT calculations

(2022) S. Ajebli et al.   CHEMICAL PHYSICS LETTERS

Removal of Pharmaceutical Pollutants from Wastewater Using 2D Covalent Organic Frameworks (COFs): An In Silico Engineering Study

(2022) Mehdi Ghasemi et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

A review on conventional and advanced hybrid technologies for pharmaceutical wastewater treatment

(2022) Jamiu O. Eniola et al.   Journal of Cleaner Production

Highly dispersed Ag and g-C3N4 quantum dots co-decorated 3D hierarchical Fe3O4 hollow microspheres for solar-light-driven pharmaceutical pollutants degradation in natural water matrix

(2022) Anqi Wang et al.   JOURNAL OF HAZARDOUS MATERIALS

Persistent organic pollutants in water resources: Fate, occurrence, characterization and risk analysis

(2022) J. Aravind kumar et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Sorption of Perfluorinated and Pharmaceutical Compounds in Plastics: A Molecular Simulation Study

(2022) Siphesihle Mangena Khumalo et al.   Water

Progress in pre-treatment and extraction of organic and inorganic pollutants by layered double hydroxide for trace-level analysis

(2022) Aman Grover et al.   ENVIRONMENTAL RESEARCH

Advanced computational study of different boron nitride-based nanospheres for removal of organic contaminants from wastewater system

(2022) Li Feng et al.   JOURNAL OF MOLECULAR LIQUIDS

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

Advancement in algal bioremediation for organic, inorganic, and emerging pollutants

(2022) Siddhant Dubey et al.   ENVIRONMENTAL POLLUTION

A critical review on the synthesis of NH2-MIL-53(Al) based materials for detection and removal of hazardous pollutants

(2022) Thuan Van Tran et al.   ENVIRONMENTAL RESEARCH

Functionalized MIL-53 and its derivatives modified Bi2WO6 as effective piezocatalysts and membranes for adsorption and decomposition of organic pollutants

(2022) Zihan Kang et al.   SEPARATION AND PURIFICATION TECHNOLOGY

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

Metal-organic frameworks for advanced drug delivery

(2021) Siyu He et al.   Acta Pharmaceutica Sinica B

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

(2021) Mohsen Abbaspour et al.   DESALINATION

Not only in silico drug discovery: Molecular modeling towards in silico drug delivery formulations

(2021) Tommaso Casalini   JOURNAL OF CONTROLLED RELEASE

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

Pharmaceuticals in the Soil and Plant Environment: a Review

(2021) Barbara Gworek et al.   WATER AIR AND SOIL POLLUTION

In-situ desorption of acetaminophen from the surface of graphene oxide driven by an electric field: A study by molecular dynamics simulation

(2021) Yong Han et al.   CHEMICAL ENGINEERING JOURNAL

Unravelling the mechanism of amitriptyline removal from water by natural montmorillonite through batch adsorption, molecular simulation and adsorbent characterization studies

(2021) Po-Hsiang Chang et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

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

Adsorption of Phenothiazine Derivatives on Graphene – DFT, Docking and MD Simulation

(2021) Y. Sheena Mary et al.   POLYCYCLIC AROMATIC COMPOUNDS

Direct upcycling of polyethylene terephthalate (PET) waste bottles into α-Fe2O3 incorporated MIL-53(Al) for the synthesis of Al2O3/Fe3O4-encapsulated magnetic carbon composite and efficient removal of non-steroidal anti-inflammatory drugs

(2021) Eun Cho et al.   SEPARATION AND PURIFICATION TECHNOLOGY

An Overview of Metal–Organic Frameworks for Green Chemical Engineering

(2021) Xiang-Jing Kong et al.   Engineering

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

Internal electric field driving separation and migration of charge carriers via Z-scheme path in AgIn5S8/ZnO heterojunction for efficient decontamination of pharmaceutical pollutants

(2021) Xiwei Xu 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

Valorisation of agricultural waste derived biochars in aquaculture to remove organic micropollutants from water – experimental study and molecular dynamics simulations

(2021) Wojciech Mrozik et al.   JOURNAL OF ENVIRONMENTAL MANAGEMENT

Decontamination of emerging pharmaceutical pollutants using carbon-dots as robust materials

(2021) Reyna Berenice González-González et al.   JOURNAL OF HAZARDOUS MATERIALS

Effects of emerging pollutants on the occurrence and transfer of antibiotic resistance genes: A review

(2021) Guanqun Feng et al.   JOURNAL OF HAZARDOUS MATERIALS

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

A DFT and molecular dynamics simulation study of single-walled carbon nanotube as a drug delivery system for few model nitrogen mustard drugs

(2021) Pradyumna Mazumdar et al.   JOURNAL OF MOLECULAR STRUCTURE

The analyses of solvent effects on infrared spectra and thermodynamic parameters, Hirshfeld surface, reduced density gradient and molecular docking of ketoprofen as a member of nonsteroidal anti-inflammatory drugs

(2021) Ilknur Baldan Isik et al.   JOURNAL OF MOLECULAR STRUCTURE

Molecular Dynamics Assessment of Doxorubicin Adsorption on Surface-Modified Boron Nitride Nanotubes (BNNTs)

(2021) Parham Khoshbakht Marvi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Use of Hirshfeld Surface Analysis Tools to Study the Intermolecular Interactions in Single Molecule Magnets

(2021) Vassilis Psycharis et al.   Crystals

Surface modification of thin-film nanocomposite forward osmosis membrane with super-hydrophilic MIL-53 (Al) for doxycycline removal as an emerging contaminant and membrane antifouling property enhancement

(2021) Shakiba Samsami et al.   CHEMICAL ENGINEERING JOURNAL

Occurrences and removal of pharmaceutical and personal care products from aquatic systems using advanced treatment- A review

(2021) A.K. Priya et al.   ENVIRONMENTAL RESEARCH

Titanium dioxide based nanocomposites – Current trends and emerging strategies for the photocatalytic degradation of ruinous environmental pollutants

(2021) Pareshkumar G. Moradeeya et al.   ENVIRONMENTAL RESEARCH

Pyrolyzing pharmaceutical sludge to biochar as an efficient adsorbent for deep removal of fluoroquinolone antibiotics from pharmaceutical wastewater: Performance and mechanism

(2021) Qinyue Wu et al.   JOURNAL OF HAZARDOUS MATERIALS

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

Comparative adsorption of diclofenac sodium and losartan potassium in organophilic clay-packed fixed-bed: X-ray photoelectron spectroscopy characterization, experimental tests and theoretical study on DFT-based chemical descriptors

(2020) Júlia Resende de Andrade et al.   JOURNAL OF MOLECULAR LIQUIDS

Efficient Photocatalytic Degradation of Pharmaceutical Pollutants Using Plasma‐Treated g‐C 3 N 4 /TiO 2

(2020) Rui Liu et al.   Energy Technology

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

MIL-53(Al)/ZnO coated plates with high photocatalytic activity for extended degradation of trimethoprim via novel photocatalytic reactor

(2020) Mahmoud Samy et al.   SEPARATION AND PURIFICATION TECHNOLOGY

Adsorptive removal of pharmaceuticals from water using metal-organic frameworks: A review

(2020) Lijin Huang et al.   JOURNAL OF ENVIRONMENTAL MANAGEMENT

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

Magnetic nanoFe2 O3 - incorporated PEBA membranes for CO2 /CH4 and CO2 /N2 separation: experimental study and grand canonical Monte Carlo and molecular dynamics simulations

(2019) Hossein Riasat Harami et al.   Greenhouse Gases-Science and Technology

3-Aminopropyltriethoxysilane-aided cross-linked chitosan membranes for gas separation: grand canonical Monte Carlo and molecular dynamics simulations

(2019) Hossein Riasat Harami et al.   JOURNAL OF MOLECULAR MODELING

Pharmaceuticals of Emerging Concern in Aquatic Systems: Chemistry, Occurrence, Effects, and Removal Methods

(2019) Manvendra Patel et al.   CHEMICAL REVIEWS

Computational and experimental studies on the efficient removal of diclofenac from water using ZnFe-layered double hydroxide as an environmentally benign absorbent

(2019) Heba A. Younes et al.   Journal of the Taiwan Institute of Chemical Engineers

Computational/in silico methods in drug target and lead prediction

(2019) Francis E Agamah et al.   BRIEFINGS IN BIOINFORMATICS

Mass transfer through PDMS/zeolite 4A MMMs for hydrogen separation: Molecular dynamics and grand canonical Monte Carlo simulations

(2019) Hossein Riasat Harami et al.   INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER

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

Functionalized MIL-53(Fe) as efficient adsorbents for removal of tetracycline antibiotics from aqueous solution

(2019) Jun Yu et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Assessment of the adsorption mechanism of Flutamide anticancer drug on the functionalized single-walled carbon nanotube surface as a drug delivery vehicle: An alternative theoretical approach based on DFT and MD

(2018) Maedeh Kamel et al.   APPLIED SURFACE SCIENCE

Multi-walled carbon nanotube/amino-functionalized MIL-53(Fe) composites: Remarkable adsorptive removal of antibiotics from aqueous solutions

(2018) Weiping Xiong et al.   CHEMOSPHERE

Removal of emerging pharmaceutical contaminants by adsorption in a fixed-bed column: A review

(2018) M.J. Ahmed et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Pharmaceutical Removal from Water Effluents by Adsorption on Activated Carbons: A Monte Carlo Simulation Study

(2017) Daniel Bahamon et al.   LANGMUIR

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

Adsorptive removal of diclofenac sodium from water with Zr-based metal–organic frameworks

(2016) Zubair Hasan et al.   CHEMICAL ENGINEERING JOURNAL

Photonic versatile waveform generation based on phase modulation in Sagnac loop

(2016) Yongsheng Gao et al.   ELECTRONICS LETTERS

Functionalization of metal–organic frameworks with cuprous sites using vapor-induced selective reduction: efficient adsorbents for deep desulfurization

(2016) Ju-Xiang Qin et al.   GREEN CHEMISTRY

A New Approach for Studying Bond Rupture/Closure of a Spiro Benzopyran Photochromic Material: Reactivity Descriptors Derived from Frontier Orbitals and DFT Computed Electrostatic Potential Energy Surface Maps

(2016) M. S. A. Abdel-Mottaleb et al.   INTERNATIONAL JOURNAL OF PHOTOENERGY

Topical Nonsteroidal Anti-Inflammatory Drugs

(2015) Robert L Barkin   AMERICAN JOURNAL OF THERAPEUTICS

Intermolecular interactions in crystalline 1-(adamantane-1-carbonyl)-3-substituted thioureas with Hirshfeld surface analysis

(2015) Aamer Saeed et al.   CRYSTENGCOMM

A review on removal of pharmaceuticals from water by adsorption

(2015) Javaid Akhtar et al.   Desalination and Water Treatment

Efficient capture of nitrobenzene from waste water using metal–organic frameworks

(2014) Liting Xie et al.   CHEMICAL ENGINEERING JOURNAL

Dye adsorption by resins: Effect of ionic strength on hydrophobic and electrostatic interactions

(2013) Yaoqiang Hu et al.   CHEMICAL ENGINEERING JOURNAL

Exploring the coordination chemistry of MOF–graphite oxide composites and their applications as adsorbents

(2012) Camille Petit et al.   DALTON TRANSACTIONS

Tuning the Adsorption Properties of Isoreticular Pyrazolate-Based Metal–Organic Frameworks through Ligand Modification

(2012) Valentina Colombo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

Structural elucidation and electronic properties of two pyrazole derivatives: A combined X-ray, Hirshfeld surface analyses and quantum mechanical study

(2011) Saikat Kumar Seth et al.   CHEMICAL PHYSICS LETTERS

MIL-53(Al): An Efficient Adsorbent for the Removal of Nitrobenzene from Aqueous Solutions

(2011) Dinesh V. Patil et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

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

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

Selective Adsorption and Separation ofortho-Substituted Alkylaromatics with the Microporous Aluminum Terephthalate MIL-53

(2008) Luc Alaerts et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY