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

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

(2021) Rasool Pelalak et al.   Scientific Reports

High performance ozone based advanced oxidation processes catalyzed with novel argon plasma treated iron oxyhydroxide hydrate for phenazopyridine degradation

(2021) Rasool Pelalak et al.   Scientific Reports

Application of Mineral Iron-Based Natural Catalysts in Electro-Fenton Process: A Comparative Study

(2021) Zahra Heidari et al.   Catalysts

Oak wood ash/GO/Fe3O4 adsorption efficiencies for cadmium and lead removal from aqueous solution: Kinetics, equilibrium and thermodynamic evaluation

(2021) Rasool Pelalak et al.   Arabian Journal of Chemistry

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

Homogeneously Dispersed Graphene Nanoplatelets as Long-Term Corrosion Inhibitors for Aluminum Matrix Composites

(2021) Yuming Xie et al.   ACS Applied Materials & Interfaces

Self-Standing Film Assembled using SnS–Sn/Multiwalled Carbon Nanotubes Encapsulated Carbon Fibers: A Potential Large-Scale Production Material for Ultra-stable Sodium-Ion Battery Anodes

(2021) Yu Sun et al.   ACS Applied Materials & Interfaces

Multi-objective bat optimization for a biomass gasifier integrated energy system based on 4E analyses

(2021) Yan Cao et al.   APPLIED THERMAL ENGINEERING

Degradation of rhodamine B in water by ultrasound-assisted TiO2 photocatalysis

(2021) Dong Xu et al.   Journal of Cleaner Production

Ultrasonic power combined with seed materials for recovery of phosphorus from swine wastewater via struvite crystallization process

(2021) Qian Guan et al.   JOURNAL OF ENVIRONMENTAL MANAGEMENT

Efficient oxidation/mineralization of pharmaceutical pollutants using a novel Iron (III) oxyhydroxide nanostructure prepared via plasma technology: Experimental, modeling and DFT studies

(2021) Rasool Pelalak et al.   JOURNAL OF HAZARDOUS MATERIALS

Novel coagulation waste-based Fe-containing carbonaceous catalyst as peroxymonosulfate activator for pollutants degradation: Role of ROS and electron transfer pathway

(2021) Lei He et al.   JOURNAL OF HAZARDOUS MATERIALS

A Highly Stretchable and Sensitive Strain Sensor Based on Dopamine Modified Electrospun SEBS Fibers and MWCNTs with Carboxylation

(2021) Bangze Zhou et al.   Advanced Electronic Materials

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

Facile synthesis of a sandwiched Ti3C2Tx MXene/nZVI/fungal hypha nanofiber hybrid membrane for enhanced removal of Be(II) from Be(NH) complexing solutions

(2021) Runhua Chen et al.   CHEMICAL ENGINEERING JOURNAL

Effects of coexisting Na+, Mg2+ and Fe3+on nitrogen and phosphorus removal and sludge properties using A2O process

(2021) Lanhe Zhang et al.   Journal of Water Process Engineering

Efficient photocatalytic degradation of furosemide by a novel sonoprecipited ZnO over ion exchanged clinoptilolite nanorods

(2020) Zahra Heidari et al.   SEPARATION AND PURIFICATION TECHNOLOGY

Superior Chemical Stability of UiO-66 metal-organic frameworks (MOFs) for Selective Dye Adsorption

(2020) Farhad Ahmadijokani et al.   CHEMICAL ENGINEERING JOURNAL

Prediction of Electrical Conductivity of Deep Eutectic Solvents Using COSMO-RS Sigma Profiles as Molecular Descriptors: A Quantitative Structure–Property Relationship Study

(2020) Tarek Lemaoui et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

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

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

Biological Evaluation, DFT Calculations and Molecular Docking Studies on the Antidepressant and Cytotoxicity Activities of Cycas pectinata Buch.-Ham. Compounds

(2020) Jinnat Rahman et al.   Pharmaceuticals

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

Simulating a combined lysis-cryptic and biological nitrogen removal system treating domestic wastewater at low C/N ratios using artificial neural network

(2020) Shan-Shan Yang et al.   WATER RESEARCH

Removing and recycling mercury from scrubbing solution produced in wet nonferrous metal smelting flue gas purification process

(2020) Shu Yang et al.   Journal of Environmental Sciences-China

Synergy Effect of Pore Structure and Amount of Carboxyl Site for Effective Removal of Pb2+ in Metal–Organic Frameworks

(2019) Xudong Zhao et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Simultaneous adsorption of methyl orange and methylene blue from aqueous solution using amino functionalized Zr-based MOFs

(2019) Shi-Wen Lv et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Cationic dyes adsorption by Na-Montmorillonite Nano Clay: Experimental study combined with a theoretical investigation using DFT-based descriptors and molecular dynamics simulations

(2019) Rachid El Haouti et al.   JOURNAL OF MOLECULAR LIQUIDS

Point defect model for the corrosion of steels in supercritical water: Part I, film growth kinetics

(2019) Yanhui Li et al.   CORROSION SCIENCE

Zr-MOF with free carboxylic acid for storage and controlled release of caffeine

(2019) Mithun Sarker et al.   JOURNAL OF MOLECULAR LIQUIDS

Accelerated microbial reductive dechlorination of 2,4,6-trichlorophenol by weak electrical stimulation

(2019) Xiao-Qiu Lin et al.   WATER RESEARCH

Molecular dynamic simulation and DFT computational studies on the adsorption performances of methylene blue in aqueous solutions by orange peel-modified phosphoric acid

(2019) Abderraouf Guediri et al.   JOURNAL OF MOLECULAR STRUCTURE

Preparation of novel oxidized mesoporous carbon with excellent adsorption performance for removal of malachite green and lead ion

(2018) Xialan Zhang et al.   APPLIED SURFACE SCIENCE

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

(2018) Sana Yaqub et al.   FLUID PHASE EQUILIBRIA

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

Efficient Storage of Drug and Cosmetic Molecules in Biocompatible Metal Organic Frameworks: A Molecular Simulation Study

(2016) Ilknur Erucar et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Adsorption of adenine on the surface of nickel-decorated graphene; A DFT study

(2016) Sara Gholami et al.   JOURNAL OF ALLOYS AND COMPOUNDS

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

CFD SIMULATION OF TRANSPORT PHENOMENA IN WASTEWATER TREATMENT VIA VACUUM MEMBRANE DISTILLATION

(2016) Hadi Soltani et al.   JOURNAL OF POROUS MEDIA

A Novel Aluminum-Graphite Dual-Ion Battery

(2016) Xiaolong Zhang et al.   Advanced Energy Materials

Simultaneous Removal of Cationic and Anionic Dyes from Environmental Water Using Montmorillonite-Pillared Graphene Oxide

(2015) Lu Liu et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Dye and its removal from aqueous solution by adsorption: A review

(2014) Mustafa T. Yagub et al.   ADVANCES IN COLLOID AND INTERFACE SCIENCE

Molecular Motions in Functional Self-Assembled Nanostructures

(2013) Alexandre Dhotel et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Emerging organic contaminants in groundwater: A review of sources, fate and occurrence

(2012) D.J. Lapworth et al.   ENVIRONMENTAL POLLUTION

Evaluation of potential capability of calcined bones on the biosorption removal efficiency of safranin as cationic dye from aqueous solutions

(2012) Mohammadine El Haddad et al.   Journal of the Taiwan Institute of Chemical Engineers

On Koopmans’ theorem in density functional theory

(2010) Takao Tsuneda et al.   JOURNAL OF CHEMICAL PHYSICS

Optimizing adsorption of crystal violet dye from water by magnetic nanocomposite using response surface modeling approach

(2010) Kunwar P. Singh et al.   JOURNAL OF HAZARDOUS MATERIALS

Removal of cationic dyes from aqueous solution using magnetic multi-wall carbon nanotube nanocomposite as adsorbent

(2008) Ji-Lai Gong et al.   JOURNAL OF HAZARDOUS MATERIALS