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

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

Anticorrosive and antioxidant effect of the aqueous extract of the leaves, flowers, and stems of Cistus monspeliensis L: Experimental and computational study

(2021) N. Mechbal et al.   JOURNAL OF MOLECULAR LIQUIDS

Furfural Analogs as Sustainable Corrosion Inhibitors—Predictive Efficiency Using DFT and Monte Carlo Simulations on the Cu(111), Fe(110), Al(111) and Sn(111) Surfaces in Acid Media

(2020) Hassan Bourzi et al.   Sustainability

Adsorption behavior and mechanism of acid orange 7 and methylene blue on self-assembled three-dimensional MgAl layered double hydroxide: Experimental and DFT investigation

(2020) Xuemei Pan et al.   APPLIED SURFACE SCIENCE

Molecular insights through computational modeling of methylene blue adsorption onto low-cost adsorbents derived from natural materials: A multi-model's approach

(2020) Asma Nakhli et al.   COMPUTERS & CHEMICAL ENGINEERING

Theoretical determination of a reaction intermediate: Fukui function analysis, dual reactivity descriptor and activation energy

(2020) P.P. Zamora et al.   JOURNAL OF MOLECULAR STRUCTURE

Experimental and DFT investigation of ceria-nanocomposite decorated AC derived from groundnut shell for efficient removal of methylene-blue from wastewater effluent

(2020) Muntathir Alshabib et al.   APPLIED SURFACE SCIENCE

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 and DFT calculation of “green” scale and corrosion inhibitor

(2020) Xuesong Chen et al.   COMPUTATIONAL MATERIALS SCIENCE

Computational simulation and statistical analysis on the relationship between corrosion inhibition efficiency and molecular structure of some hydrazine derivatives in phosphoric acid on mild steel surface

(2019) M.E. Belghiti et al.   APPLIED SURFACE SCIENCE

Sorption mechanism and dynamic behavior of graphene oxide as an effective adsorbent for the removal of chlorophenol based environmental-hormones: A DFT and MD simulation study

(2019) Dongli Wei et al.   CHEMICAL ENGINEERING JOURNAL

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

Molecular dynamics simulation of the aggregation phenomenon in the late stages of silica materials preparation

(2018) Reza Gholizadeh et al.   CHEMICAL ENGINEERING SCIENCE

Computational, Monte Carlo simulation and experimental studies of some arylazotriazoles (AATR) and their copper complexes in corrosion inhibition process

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

Adsorption behavior and mechanism of acidic blue 25 dye onto cucurbit[8]uril: A spectral and DFT study

(2018) Hanhan Luo et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Applications of zeolites in biotechnology and medicine – a review

(2018) Lucie Bacakova et al.   Biomaterials Science

A review for coffee adsorbents

(2017) Ioannis Anastopoulos et al.   JOURNAL OF MOLECULAR LIQUIDS

Effect of clozapine on inhibition of mild steel corrosion in 1.0 M HCl medium

(2017) Hassane Lgaz et al.   JOURNAL OF MOLECULAR LIQUIDS

Selective Removal of Radioactive Cesium from Nuclear Waste by Zeolites: On the Origin of Cesium Selectivity Revealed by Systematic Crystallographic Studies

(2017) Ha Young Lee et al.   Journal of Physical Chemistry C

Molecular structure, second- and third-order nonlinear optical properties and DFT studies of a novel non-centrosymmetric chalcone derivative: (2E)-3-(4-fluorophenyl)-1-(4-{[(1E)-(4-fluorophenyl)methylene]amino}phenyl)prop-2-en-1-one

(2017) Shivaraj R. Maidur et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Applications of Zeolites in Sustainable Chemistry

(2017) Yi Li et al.   Chem

A review on chitosan-based adsorptive membranes

(2016) Ehsan Salehi et al.   CARBOHYDRATE POLYMERS

Molecular dynamics simulation of seawater reverse osmosis desalination using carbon nanotube membranes

(2016) Young Mi Kim et al.   Desalination and Water Treatment

Multilayer Dye Adsorption in Activated Carbons—Facile Approach to Exploit Vacant Sites and Interlayer Charge Interaction

(2016) Pejman Hadi et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

What is NBO analysis and how is it useful?

(2016) F. Weinhold et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

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

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

A computational perspective on equilibrium geometry, vibrational spectra and electronic structure of antioxidant active Mannich base 1-[(Pyridin-2-yl amino) methyl] pyrrolidine-2,5-dione

(2014) Maria susai Boobalan et al.   JOURNAL OF MOLECULAR STRUCTURE

Adsorptive removal of dyes from aqueous solution onto carbon nanotubes: A review

(2013) Vinod Kumar Gupta et al.   ADVANCES IN COLLOID AND INTERFACE SCIENCE

Adsorption of methylene blue from aqueous solution by kaolin and zeolite

(2013) Kamel Rida et al.   APPLIED CLAY SCIENCE

A review on chemical coagulation/flocculation technologies for removal of colour from textile wastewaters

(2011) Akshaya Kumar Verma et al.   JOURNAL OF ENVIRONMENTAL MANAGEMENT

Adsorption of dyes and heavy metal ions by chitosan composites: A review

(2010) W.S. Wan Ngah et al.   CARBOHYDRATE POLYMERS

Removal of rhodamine B (a basic dye) and thoron (an acidic dye) from dilute aqueous solutions and wastewater simulants by ion flotation

(2009) Kamal Shakir et al.   WATER RESEARCH