Computational insights into the adsorption mechanisms of anionic dyes on the rutile TiO2 (1 1 0) surface: Combining SCC-DFT tight binding with quantum chemical and molecular dynamics simulations

Effect of TiO 2 modified with dopamine and Silane coupling agent on the electrical properties of PMIA insulation paper

(2022) Lü Fang‐cheng et al.   POLYMER ENGINEERING AND SCIENCE

Adsorption mechanism of Palbociclib anticancer drug on two different functionalized nanotubes as a drug delivery vehicle: A first principle’s study

(2021) Muhammad Isa Khan et al.   APPLIED SURFACE SCIENCE

Removal of methylene blue dye by adsorption onto Natural Muscovite Clay: experimental, theoretical and computational investigation

(2021) Otheman Amrhar et al.   INTERNATIONAL JOURNAL OF ENVIRONMENTAL ANALYTICAL 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

Molecular modeling of organic corrosion inhibitors: calculations, pitfalls, and conceptualization of molecule–surface bonding

(2021) Anton Kokalj   CORROSION SCIENCE

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

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

Computational Modeling: Theoretical Predictive Tools for Designing of Potential Organic Corrosion Inhibitors

(2021) Dakeshwar Kumar Verma et al.   JOURNAL OF MOLECULAR STRUCTURE

Interaction between smithsonite and carboxyl collectors with different molecular structure in the presence of water: A theoretical and experimental study

(2020) Meng Liu et al.   APPLIED SURFACE SCIENCE

A review on classifications, recent synthesis and applications of textile dyes

(2020) Said Benkhaya et al.   INORGANIC CHEMISTRY COMMUNICATIONS

Selective and competitive removal of three basic dyes from single, binary and ternary systems in aqueous solutions: A combined experimental and theoretical study

(2020) Aziz El Kassimi et al.   Journal of Saudi Chemical Society

Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences

(2020) Anna Helena Mazurek et al.   Pharmaceutics

Amino acids as copper corrosion inhibitors: A density functional theory approach

(2020) Dharmendr Kumar et al.   APPLIED SURFACE SCIENCE

Treatment of adsorption of dioxane by using SiCNT toward efficient remediation of refractory organic contaminants from wastewater: DFT and DFTB-MD simulations

(2020) Zhen Chen et al.   JOURNAL OF MOLECULAR LIQUIDS

Experimental investigation of titanium dioxide as an adsorbent for removal of Congo red from aqueous solution, equilibrium and kinetics modeling

(2020) Moussa Abbas   Journal of Water Reuse and Desalination

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

Removal of methylene blue and rose bengal dyes from aqueous solutions using 1-naphthylammonium tetrachloroferrate (III)

(2020) Ahmed Abdi Hassan et al.   JOURNAL OF MOLECULAR LIQUIDS

Synthesis, crystal structure, hirshfeld surface analysis, DFT computations and molecular dynamics study of 2-(benzyloxy)-3-phenylquinoxaline

(2020) Nadeem Abad et al.   JOURNAL OF MOLECULAR STRUCTURE

DGEBA‐polyaminoamide as effective anti‐corrosive material for 15CDV6 steel in NaCl medium: Computational and experimental studies

(2019) Omar Dagdag et al.   JOURNAL OF APPLIED POLYMER SCIENCE

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

Adsorption of crystal violet on biomasses from pecan nutshell, para chestnut husk, araucaria bark and palm cactus: Experimental study and theoretical modeling via monolayer and double layer statistical physics models

(2019) Xuening Pang et al.   CHEMICAL ENGINEERING JOURNAL

Covalent organic frameworks as efficient adsorbent for sulfamerazine removal from aqueous solution

(2019) Shuting Zhuang et al.   JOURNAL OF HAZARDOUS MATERIALS

DFT computations and molecular dynamics investigations on conformers of some pyrazinamide derivatives as corrosion inhibitors for aluminum

(2019) Nesrine Ammouchi et al.   JOURNAL OF MOLECULAR LIQUIDS

The interaction between HCHO and TiO 2 (1 0 1) surface without and with water and oxygen molecules

(2018) Guofei Wu et al.   APPLIED SURFACE SCIENCE

Molecular dynamics and Monte Carlo simulations as powerful tools for study of interfacial adsorption behavior of corrosion inhibitors in aqueous phase: A review

(2018) Chandrabhan Verma et al.   JOURNAL OF MOLECULAR LIQUIDS

Understanding corrosion inhibition of mild steel in acid medium by new benzonitriles: Insights from experimental and computational studies

(2018) A. Chaouiki et al.   JOURNAL OF MOLECULAR LIQUIDS

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

Experimental and Theoretical Studies on Corrosion Inhibition of Niobium and Tantalum Surfaces by Carboxylated Graphene Oxide

(2018) Valbonë Mehmeti et al.   Materials

A New Insight into Corrosion Inhibition Mechanism of Copper in Aerated 3.5 % (by weight) NaCl Solution by Eco-friendly Imidazopyrimidine Dye: Experimental and Theoretical Approach

(2018) Shubhra Pareek et al.   CHEMICAL ENGINEERING JOURNAL

Use of metal oxides for the adsorptive removal of toxic organic pollutants

(2018) Mudita Nagpal et al.   SEPARATION AND PURIFICATION TECHNOLOGY

Keto-enol heterocycles as new compounds of corrosion inhibitors for carbon steel in 1 M HCl: Weight loss, electrochemical and quantum chemical investigation

(2017) A. Salhi et al.   JOURNAL OF MOLECULAR LIQUIDS

Amino acid based imidazolium zwitterions as novel and green corrosion inhibitors for mild steel: Experimental, DFT and MD studies

(2017) V. Srivastava et al.   JOURNAL OF MOLECULAR LIQUIDS

Synthesis, characterization and the inhibition activity of a new α-aminophosphonic derivative on the corrosion of XC48 carbon steel in 0.5M H2SO4: Experimental and theoretical studies

(2017) Nadjib Chafai et al.   Journal of the Taiwan Institute of Chemical Engineers

Toward understanding the adsorption mechanism of large size organic corrosion inhibitors on an Fe(110) surface using the DFTB method

(2017) Lei Guo et al.   RSC Advances

DFT simulation of the adsorption of sodium silicate species on kaolinite surfaces

(2016) Yonghua Han et al.   APPLIED SURFACE SCIENCE

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

(2016) Luis Domingo et al.   MOLECULES

Novel Schiff-base molecules as efficient corrosion inhibitors for mild steel surface in 1 M HCl medium: experimental and theoretical approach

(2016) Sourav Kr. Saha et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory (DFT) as a powerful tool for designing new organic corrosion inhibitors. Part 1: An overview

(2015) I.B. Obot et al.   CORROSION SCIENCE

Molecular dynamics simulation of primary ammonium ions with different alkyl chains on the muscovite (001) surface

(2015) Yao Xu et al.   INTERNATIONAL JOURNAL OF MINERAL PROCESSING

Density functional theory and molecular dynamics simulation study on corrosion inhibition performance of mild steel by mercapto-quinoline Schiff base corrosion inhibitor

(2015) Sourav Kr. Saha et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Adsorption and corrosion inhibition effect of Schiff base molecules on the mild steel surface in 1 M HCl medium: a combined experimental and theoretical approach

(2015) Sourav Kr. Saha et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Monte Carlo methods in Materials Studio

(2013) Reinier L.C. Akkermans et al.   MOLECULAR SIMULATION

Adsorption of organic molecules on rutile TiO2 and anatase TiO2 single crystal surfaces

(2012) Andrew G. Thomas et al.   CHEMICAL SOCIETY REVIEWS

Adsorption of Dipyrrin-Based Dye Complexes on a Rutile TiO2(110) Surface

(2012) Matthew Weston et al.   Journal of Physical Chemistry C

Adsorption of acid dyes on fungal biomass: Equilibrium and kinetics characterization

(2010) M.E. Russo et al.   CHEMICAL ENGINEERING JOURNAL

Adsorption of basic dyes on activated carbon prepared from Polygonum orientale Linn: Equilibrium, kinetic and thermodynamic studies

(2010) Li Wang et al.   DESALINATION

AuS and SH Bond Formation/Breaking during the Formation of Alkanethiol SAMs on Au(111): A Theoretical Study

(2010) Frederik Tielens et al.   Journal of Physical Chemistry C

Covalent radii revisited

(2008) Beatriz Cordero et al.   DALTON TRANSACTIONS