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

A novel and facile green synthesis method to prepare LDH/MOF nanocomposite for removal of Cd(II) and Pb(II)

(2021) Roozbeh Soltani et al.   Scientific Reports

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

(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

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

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

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

Development and Validation of a Two-Stage Kinetic Sorption Model for Polymer and Surfactant Transport in Porous Media

(2020) Hamed Mohammadnejad et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

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

Enhanced heterogeneous catalytic ozonation of pharmaceutical pollutants using a novel nanostructure of iron-based mineral prepared via plasma technology: A comparative study

(2020) Rasool Pelalak et al.   JOURNAL OF HAZARDOUS MATERIALS

Determining the effect of the non-ionic surfactant AEO9 on lignite adsorption and wetting via molecular dynamics (MD) simulation and experiment comparisons

(2020) Mingyue Yuan et al.   FUEL

Degradation of sulfonamide antibiotics using ozone-based advanced oxidation process: Experimental, modeling, transformation mechanism and DFT study

(2020) Rasool Pelalak et al.   SCIENCE OF THE TOTAL ENVIRONMENT

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

Degradation of furosemide using photocatalytic ozonation in the presence of ZnO/ICLT nanocomposite particles: Experimental, modeling, optimization and mechanism evaluation

(2020) Zahra Heidari et al.   JOURNAL OF MOLECULAR LIQUIDS

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

Immobilizing amino-functionalized mesoporous silica into sodium alginate for efficiently removing low concentrations of uranium

(2019) Xiaoyu Jiang et al.   JOURNAL OF CLEANER PRODUCTION

Preparation of mesoporous silica materials functionalized with various amino-ligands and investigation of adsorption performances on aromatic acids

(2019) Houmei Liu et al.   CHEMICAL ENGINEERING JOURNAL

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

An overview on the removal of synthetic dyes from water by electrochemical advanced oxidation processes

(2018) P.V. Nidheesh et al.   CHEMOSPHERE

Molecular dynamics simulations study for the effect of cations hydration on the surface tension of the electrolyte solutions

(2018) Yuan Yuan et al.   COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS

Quantum chemical calculations, molecular dynamic (MD) simulations and experimental studies of using some azo dyes as corrosion inhibitors for iron. Part 2: Bis–azo dye derivatives

(2018) Loutfy H. Madkour et al.   JOURNAL OF MOLECULAR STRUCTURE

A cytotoxicity, optical spectroscopy and computational binding analysis of 4-[3-acetyl-5-(acetylamino)-2-methyl-2,3-dihydro-1,3,4-thiadiazole-2-yl]phenyl benzoate in calf thymus DNA

(2018) Subramani Karthikeyan et al.   LUMINESCENCE

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

Adsorption of heavy metals on functionalized-mesoporous silica: A review

(2017) Enshirah Da'na   MICROPOROUS AND MESOPOROUS MATERIALS

Evaluation of natural and cationic surfactant modified pumice for congo red removal in batch mode: Kinetic, equilibrium, and thermodynamic studies

(2016) Hadi Shayesteh et al.   JOURNAL OF MOLECULAR LIQUIDS

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

Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity

(2016) Luis Domingo et al.   MOLECULES

Molecular dynamics simulation study of the interaction of mixed cationic/anionic surfactants with muscovite

(2015) Li Wang et al.   APPLIED SURFACE SCIENCE

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

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

COSMO-SAC Sigma Profile Generation with Conceptual Segment Concept

(2014) Md Rashedul Islam et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Lithographically Cut Multiwalled Carbon Nanotubes: Opening Caps, Controlling Length Distribution, and Functionalization

(2013) Rasool Pelalak et al.   JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY

Flocculation of both anionic and cationic dyes in aqueous solutions by the amphoteric grafting flocculant carboxymethyl chitosan-graft-polyacrylamide

(2013) Zhen Yang et al.   JOURNAL OF HAZARDOUS MATERIALS

Theoretical study on the relationship between the molecular structure and corrosion inhibition efficiency of long alkyl side chain acetamide and isoxazolidine derivatives

(2012) Yesim S. Kara et al.   Protection of Metals and Physical Chemistry of Surfaces

Quantum chemical investigation and statistical analysis of the relationship between corrosion inhibition efficiency and molecular structure of xanthene and its derivatives on mild steel in sulphuric acid

(2011) N.O. Obi-Egbedi et al.   JOURNAL OF MOLECULAR STRUCTURE

On Koopmans’ theorem in density functional theory

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

Comparison of removal ability of indoor formaldehyde over different materials functionalized with various amine groups

(2010) Doo Il Kim et al.   JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY

Aqueous heavy metals removal by adsorption on amine-functionalized mesoporous silica

(2008) José Aguado et al.   JOURNAL OF HAZARDOUS MATERIALS

Synthesis of polyamine flocculants and their potential use in treating dye wastewater

(2007) Q.Y. Yue et al.   JOURNAL OF HAZARDOUS MATERIALS