Insight of development of two cured epoxy polymer composite coatings as highly protective efficiency for carbon steel in sodium chloride solution: DFT, RDF, FFV and MD approaches

Hydrophobic Modification of Graphene Oxide and Its Effect on the Corrosion Resistance of Silicone-Modified Epoxy Resin

(2021) Wei Yuan et al.   Metals

Poly(sodium acrylate) and Poly(acrylic acid sodium) as an eco-friendly corrosion inhibitor of mild steel in normal hydrochloric acid: experimental, spectroscopic and theoretical approach

(2021) A. Ouass et al.   JOURNAL OF APPLIED ELECTROCHEMISTRY

Insight into the corrosion inhibition of novel macromolecular epoxy resin as highly efficient inhibitor for carbon steel in acidic mediums: Synthesis, characterization, electrochemical techniques, AFM/UV-Visible and computational investigations

(2021) R. Hsissou et al.   JOURNAL OF MOLECULAR LIQUIDS

Hydroxy phenyl hydrazides and their role as corrosion impeding agent: A detail experimental and theoretical study

(2021) Ashish Kumar Singh et al.   JOURNAL OF MOLECULAR LIQUIDS

Carbazole derivatives: Synthesis, spectroscopic characterization, antioxidant activity, molecular docking study, and the quantum chemical calculations

(2021) Goncagül Serdaroğlu et al.   JOURNAL OF MOLECULAR LIQUIDS

The composite microbeads of alginate, carrageenan, gelatin, and poly(lactic-co-glycolic acid): Synthesis, characterization and Density Functional Theory calculations

(2021) Demet Baybaş et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

Corrosion inhibition performance of 4-(prop-2-ynyl)- [1,4]-benzothiazin-3-one against mild steel in 1 M HCl solution: Experimental and theoretical studies

(2021) F. Benhiba et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Review on epoxy polymers and its composites as a potential anticorrosive coatings for carbon steel in 3.5% NaCl solution: Computational approaches

(2021) Rachid Hsissou   JOURNAL OF MOLECULAR LIQUIDS

Modeling the DFT structural and reactivity studies of a pyrimidine -6-carboxylate derivative with reference to its wavefunction-dependent, MD simulations and evaluation for potential antimicrobial activity

(2021) M Smitha et al.   JOURNAL OF MOLECULAR STRUCTURE

Performance of curing epoxy resin as potential anticorrosive coating for carbon steel in 3.5% NaCl medium: Combining experimental and computational approaches

(2021) Rachid Hsissou et al.   CHEMICAL PHYSICS LETTERS

Investigation of the anti-corrosion properties of Galactomannan as additive in epoxy coatings for carbon steel: Rheological and electrochemical study

(2021) Said Abbout et al.   INORGANIC CHEMISTRY COMMUNICATIONS

Gravimetric, electrochemical and theoretical study, and surface analysis of novel epoxy resin as corrosion inhibitor of carbon steel in 0.5 M H2SO4 solution

(2021) Said Abbout et al.   JOURNAL OF MOLECULAR STRUCTURE

Influence of multiply modified FeCu-montmorillonite on fire safety and mechanical performances of epoxy resin nanocomposites

(2021) Qinghong Kong et al.   THERMOCHIMICA ACTA

Tetrahydropyrimido-Triazepine derivatives as anti-corrosion additives for acid corrosion: Chemical, electrochemical, surface and theoretical studies

(2020) F. Benhiba et al.   CHEMICAL PHYSICS LETTERS

Trifunctional epoxy polymer as corrosion inhibition material for carbon steel in 1.0 M HCl: MD simulations, DFT and complexation computations

(2020) Rachid Hsissou et al.   INORGANIC CHEMISTRY COMMUNICATIONS

Evaluation of corrosion inhibition performance of phosphorus polymer for carbon steel in [1 M] HCl: Computational studies (DFT, MC and MD simulations)

(2020) Rachid Hsissou et al.   Journal of Materials Research and Technology-JMR&T

Nitro substituent effect on the electronic behavior and inhibitory performance of two quinoxaline derivatives in relation to the corrosion of mild steel in 1 M HCl

(2020) F. Benhiba et al.   JOURNAL OF MOLECULAR LIQUIDS

Simplistic correlations between molecular electronic properties and inhibition efficiencies: Do they really exist?

(2020) Anton Kokalj et al.   CORROSION SCIENCE

Preparation and anti-corrosion activity of novel 8-hydroxyquinoline derivative for carbon steel corrosion in HCl molar: Computational and experimental analyses

(2020) Z. Rouifi et al.   JOURNAL OF MOLECULAR LIQUIDS

Experimental and computational approaches on the pyran derivatives for acid corrosion

(2020) J. Saranya et al.   COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS

Epoxy resins and their zinc composites as novel anti-corrosive materials for copper in 3% sodium chloride solution: Experimental and computational studies

(2020) O. Dagdag et al.   JOURNAL OF MOLECULAR LIQUIDS

Green synthesis of novel carbohydrate polymer chitosan oligosaccharide grafted on d-glucose derivative as bio-based corrosion inhibitor

(2020) M. Rbaa et al.   JOURNAL OF MOLECULAR LIQUIDS

The electronic and spectroscopic investigation of (±)- Dasycarpidone

(2020) Goncagül Serdaroğlu et al.   VIBRATIONAL SPECTROSCOPY

Pivotal Role of Heteroatoms in Improving the Corrosion Inhibition Ability of Thiourea Derivatives

(2020) Dinh Quy Huong et al.   ACS Omega

Boosting flame retardancy of epoxy resin composites through incorporating ultrathin nickel phenylphosphate nanosheets

(2020) Qinghong Kong et al.   JOURNAL OF APPLIED POLYMER SCIENCE

Eco-friendly sodium gluconate and trisodium citrate inhibitors for low carbon steel in simulated cooling water system: Theoretical study and molecular dynamic simulations

(2020) Goncagül Serdaroğlu et al.   JOURNAL OF MOLECULAR LIQUIDS

Synthesis and anticorrosive properties of epoxy polymer for CS in [1 M] HCl solution: Electrochemical, AFM, DFT and MD simulations

(2020) Rachid Hsissou et al.   CONSTRUCTION AND BUILDING MATERIALS

Experimental and theoretical investigation of 3,3′-diamino dipropyl amine: Highly efficient corrosion inhibitor for carbon steel in 2 N HCl at normal and elevated temperatures

(2020) Harish Kumar et al.   JOURNAL OF MOLECULAR STRUCTURE

A DFT Investigation on the Structure, Spectroscopy (FT‐IR and NMR), Donor‐Acceptor Interactions and Non‐Linear Optic Properties of (±)‐1,2‐Dehydroaspidospermidine

(2019) Nesimi Uludağ et al.   ChemistrySelect

Anticorrosive property of hexafunctional epoxy polymer HGTMDAE for E24 carbon steel corrosion in 1.0 M HCl: gravimetric, electrochemical, surface morphology and molecular dynamic simulations

(2019) Rachid Hsissou et al.   POLYMER BULLETIN

A detailed computational exploration and experimental surface/electrochemical analyses of mild steel functionalized by zinc-aminotris methylene phosphonic acid complex film

(2019) Fatemeh Poshtiban et al.   APPLIED SURFACE SCIENCE

Chitosan based new nanocomposites for corrosion protection of mild steel in aggressive chloride media

(2019) Monika Srivastava et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

Improved adhesion, heat resistance, anticorrosion properties of epoxy resins/POSS/methyl phenyl silicone coatings

(2019) Gang Xiong et al.   PROGRESS IN ORGANIC COATINGS

Harmine derivatives: a comprehensive quantum chemical investigation of the structural, electronic (FMO, NBO, and MEP), and spectroscopic (FT-IR and UV–Vis) properties

(2019) Goncagül Serdaroğlu   RESEARCH ON CHEMICAL INTERMEDIATES

Epoxy pre-polymers as new and effective materials for corrosion inhibition of carbon steel in acidic medium: Computational and experimental studies

(2019) Omar Dagdag et al.   Scientific Reports

Screening the anti-corrosion effect of a hybrid pigment based on zinc acetyl acetonate on the corrosion protection performance of an epoxy-ester polymeric coating

(2018) M.J. Palimi et al.   Journal of the Taiwan Institute of Chemical Engineers

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

(2018) Valbonë Mehmeti et al.   Materials

Adsorption and corrosion inhibition properties of 5-amino 1,3,4-thiadiazole-2-thiol on the mild steel in hydrochloric acid medium: Thermodynamic, surface and electrochemical studies

(2017) H. Ouici et al.   JOURNAL OF ELECTROANALYTICAL CHEMISTRY

Ab Initio Calculations on some Antiepileptic Drugs such as Phenytoin, Phenbarbital, Ethosuximide and Carbamazepine

(2016) Goncagül Serdaroğlu et al.   STRUCTURAL CHEMISTRY

Correlating electronic structure with corrosion inhibition potentiality of some bis-benzimidazole derivatives for mild steel in hydrochloric acid: Combined experimental and theoretical studies

(2015) Alokdut Dutta et al.   CORROSION SCIENCE

Revisiting electroaccepting and electrodonating powers: proposals for local electrophilicity and local nucleophilicity descriptors

(2014) Christophe Morell et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Synergistic effect between 2-oleyl-1-oleylamidoethyl imidazoline ammonium methylsulfate and halide ion by molecular dynamics simulation

(2013) Ailing Guo et al.   Computational and Theoretical Chemistry

Is the analysis of molecular electronic structure of corrosion inhibitors sufficient to predict the trend of their inhibition performance

(2010) Anton Kokalj   ELECTROCHIMICA ACTA

DFT and Ab initio computational study on the reactivity sites of the GABA and its agonists, such as CACA, TACA, DABA, and muscimol: In the gas phase and dielectric media

(2010) Goncagül Serdaroğlu   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A DFT study of determination of the reactive sites of the acetylcholine and its agonists: In the gas phase and dielectric medium

(2010) Goncagül Serdaroğlu   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

What Determines the Inhibition Effectiveness of ATA, BTAH, and BTAOH Corrosion Inhibitors on Copper?

(2010) Anton Kokalj et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computer simulation of diffusion of corrosive particle in corrosion inhibitor membrane

(2010) Song-Qing Hu et al.   Computational and Theoretical Chemistry