DFT, Monte Carlo and molecular dynamics simulations for the prediction of corrosion inhibition efficiency of novel pyrazolylnucleosides on Cu(111) surface in acidic media

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

Highly durable macromolecular epoxy resin as anticorrosive coating material for carbon steel in 3% NaCl: Computational supported experimental studies

(2020) Omar Dagdag et al.   JOURNAL OF APPLIED POLYMER SCIENCE

Re-epithelialization and immune cell behaviour in an ex vivo human skin model

(2020) Ana Rakita et al.   Scientific Reports

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

In silico investigations of alginate biopolymer on the Fe (110), Cu (111), Al (111) and Sn (001) surfaces in acidic media: Quantum chemical and molecular mechanic calculations

(2020) Rachid Oukhrib 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

Influence of 5-Chlorobenzotriazole on Inhibition of Copper Corrosion in Acid Rain Solution

(2020) Ana T. Simonović et al.   ACS Omega

Understanding of anti-corrosive behavior of some tetrazole derivatives in acidic medium: adsorption on Cu (111) surface using quantum chemical calculations and Monte Carlo simulations

(2020) Hassan Bourzi et al.   SURFACE SCIENCE

Anticorrosion properties of nanocomposites coatings: A critical review

(2020) M.A. Deyab   JOURNAL OF MOLECULAR LIQUIDS

Interactions between the Aryldiazonium Cations and Graphene Oxide: A DFT Study

(2019) Avni Berisha   Journal of Chemistry

Eco-friendly 2-Thiobarbituric acid as a corrosion inhibitor for API 5L X60 steel in simulated sweet oilfield environment: Electrochemical and surface analysis studies

(2019) Bashir J. Usman et al.   Scientific Reports

4-aminoazobenzene modified natural glucomannan as a green eco-friendly inhibitor for the mild steel in 0.5 M HCl solution

(2019) Xiaohu Luo et al.   CORROSION SCIENCE

Novel derivative epoxy resin TGETET as a corrosion inhibition of E24 carbon steel in 1.0 M HCl solution. Experimental and computational (DFT and MD simulations) methods

(2019) Rachid Hsissou et al.   JOURNAL OF MOLECULAR LIQUIDS

Synthesis and potential applications of some thiazoles as corrosion inhibitor of copper in 1 M HCl: Experimental and theoretical studies

(2019) Razieh Farahati et al.   PROGRESS IN ORGANIC COATINGS

Oxazolidine Derivatives as Corrosion Inhibitors for API X60 Steel in 1 M HCl Solution: Experimental and Theoretical Studies

(2019) Nuha Wazzan et al.   International Journal of Electrochemical Science

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

Understanding the adsorption and anticorrosive mechanism of DNA inhibitor for copper in sulfuric acid

(2019) Yujie Qiang et al.   APPLIED SURFACE SCIENCE

Study on the film forming mechanism, corrosion inhibition effect and synergistic action of two different inhibitors on copper surface chemical mechanical polishing for GLSI

(2019) Jiakai Zhou et al.   APPLIED SURFACE SCIENCE

Study on graphene modified organic anti-corrosion coatings: A comprehensive review

(2019) Rui Ding et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Synthetic, Structural, and Anticancer Activity Evaluation Studies on Novel Pyrazolylnucleosides

(2019) Yadav et al.   MOLECULES

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

Ibuprofen as a corrosion inhibitor for copper in synthetic acid rain solution

(2019) Zaklina Z. Tasić et al.   Scientific Reports

Experimental and theoretical investigation on the self-assembling inhibition mechanism of dithioamide derivatives on mild steel

(2019) Guanglong Zhang et al.   JOURNAL OF MOLECULAR STRUCTURE

Evaluation of corrosion inhibition of 4-(pyridin-3-yl) thiazol-2-amine for copper in HCl by experimental and theoretical studies

(2019) Razieh Farahati et al.   JOURNAL OF MOLECULAR STRUCTURE

Evaluation of Ginkgo leaf extract as an eco-friendly corrosion inhibitor of X70 steel in HCl solution

(2018) Yujie Qiang et al.   CORROSION 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

Experimental and theoretical investigations of 1,3,5-tris(4-aminophenoxy)benzene as an effective corrosion inhibitor for mild steel in 1 M HCl

(2018) Li Zhou et al.   JOURNAL OF MOLECULAR LIQUIDS

Glycyrrhiza glabra leaves extract as a green corrosion inhibitor for mild steel in 1 M hydrochloric acid solution: Experimental, molecular dynamics, Monte Carlo and quantum mechanics study

(2018) Eiman Alibakhshi 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

Synthesis, molecular modeling and biological screening of some pyrazole derivatives as antileishmanial agents

(2018) Adnan A Bekhit et al.   Future Medicinal Chemistry

In situ immune response and mechanisms of cell damage in central nervous system of fatal cases microcephaly by Zika virus

(2018) Raimunda S. S. Azevedo et al.   Scientific Reports

Enhanced Corrosion Protection Performance by Organic-Inorganic Materials Containing Thiocarbonyl Compounds

(2018) Wail Al Zoubi et al.   Scientific Reports

On the understanding of the adsorption of Fenugreek gum on mild steel in an acidic medium: Insights from experimental and computational studies

(2018) Hassane Lgaz et al.   APPLIED SURFACE SCIENCE

Effect of stereochemical conformation into the corrosion inhibitive behaviour of double azomethine based Schiff bases on mild steel surface in 1 mol L−1 HCl medium: An experimental, density functional theory and molecular dynamics simulation study

(2018) Manilal Murmu et al.   CORROSION SCIENCE

The evolution of antiviral nucleoside analogues: A review for chemists and non-chemists. Part II: Complex modifications to the nucleoside scaffold

(2018) Mary K. Yates et al.   ANTIVIRAL RESEARCH

Corrosion Inhibition of Copper by Capparis spinosa L. Extract in Strong Acidic Medium: Experimental and Density Functional Theory

(2017) Fadel Wedian et al.   International Journal of Electrochemical Science

Corrosion inhibition of offshore oil and gas production facilities using organic compound inhibitors - A review

(2017) Abass A. Olajire   JOURNAL OF MOLECULAR LIQUIDS

Some Theoretical and Experimental Insights on the Mechanistic Routes Leading to the Spontaneous Grafting of Gold Surfaces by Diazonium Salts

(2017) Avni Berisha et al.   LANGMUIR

Review of corrosive environments for copper and its corrosion inhibitors

(2017) A. Fateh et al.   Arabian Journal of Chemistry

The COSMO and COSMO-RS solvation models

(2017) Andreas Klamt   Wiley Interdisciplinary Reviews-Computational Molecular Science

Experimental, quantum chemical and molecular dynamic simulations studies on the corrosion inhibition of mild steel by some carbazole derivatives

(2017) Henry U. Nwankwo et al.   Scientific Reports

Experimental and theoretical studies on the corrosion inhibition of copper by two indazole derivatives in 3.0% NaCl solution

(2016) Yujie Qiang et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Quantum chemical and molecular dynamics simulation studies on inhibition performances of some thiazole and thiadiazole derivatives against corrosion of iron

(2016) Savaş Kaya et al.   JOURNAL OF MOLECULAR LIQUIDS

Effects of single bond-ion and single bond-diradical form on the stretching vibration of CN bridging bond in 4,4′-disubstituted benzylidene anilines

(2016) Chao-Tun Cao et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Synergistic effect of tartaric acid with 2,6-diaminopyridine on the corrosion inhibition of mild steel in 0.5 M HCl

(2016) Yujie Qiang et al.   Scientific Reports

Substituent effects on the properties of the hemi-bonded complexes (XH2P···NH2Y)+ (X, Y=H, F, Cl, Br, NH2, CH3, OH)

(2015) Li Fei Ji et al.   JOURNAL OF MOLECULAR MODELING

Synthesis and Evaluation of 2,6-Modified Purine 2′-C-Methyl Ribonucleosides as Inhibitors of HCV Replication

(2015) Longhu Zhou et al.   ACS Medicinal Chemistry Letters

Theoretical evaluation of corrosion inhibition performance of some pyrazine derivatives

(2014) I.B. Obot et al.   CORROSION SCIENCE

Nucleoside 2'-Deoxyribosyltransferase from Psychrophilic Bacterium Bacillus psychrosaccharolyticus — Preparation of an Immobilized Biocatalyst for the Enzymatic Synthesis of Therapeutic Nucleosides

(2014) Alba Fresco-Taboada et al.   MOLECULES

Electrochemical and XPS studies of the corrosion inhibition of carbon steel in hydrochloric acid pickling solutions by 3,5-bis(2-thienylmethyl)-4-amino-1,2,4-triazole

(2013) M. Tourabi et al.   CORROSION SCIENCE

Adsorption and corrosion inhibition of new synthesized thiophene Schiff base on mild steel X52 in HCl and H2SO4 solutions

(2013) Djamel Daoud et al.   CORROSION SCIENCE

Multicomponent Click Synthesis of New 1,2,3-Triazole Derivatives of Pyrimidine Nucleobases: Promising Acidic Corrosion Inhibitors for Steel

(2013) Rodrigo González-Olvera et al.   MOLECULES

Advances in the development of nucleoside and nucleotide analogues for cancer and viral diseases

(2013) Lars Petter Jordheim et al.   NATURE REVIEWS DRUG DISCOVERY

Performance of the M11 and M11-L density functionals for calculations of electronic excitation energies by adiabatic time-dependent density functional theory

(2012) Roberto Peverati et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Milestones in the discovery of antiviral agents: nucleosides and nucleotides

(2012) Erik de Clercq   Acta Pharmaceutica Sinica B

Enzymatic synthesis of nucleoside analogues using immobilized 2′-deoxyribosyltransferase from Lactobacillus reuteri

(2011) Jesús Fernández-Lucas et al.   APPLIED MICROBIOLOGY AND BIOTECHNOLOGY

Corrosion control of copper in nitric acid solutions using some amino acids – A combined experimental and theoretical study

(2010) K.F. Khaled   CORROSION SCIENCE

Copper corrosion inhibition in O2-saturated H2SO4 solutions

(2010) Mohammed A. Amin et al.   CORROSION SCIENCE

Corrosion inhibition of copper by 2,5-dimercapto-1,3,4-thiadiazole monolayer in acidic solution

(2010) Ting Ting Qin et al.   CORROSION SCIENCE

Gabedit-A graphical user interface for computational chemistry softwares

(2010) Abdul-Rahman Allouche   JOURNAL OF COMPUTATIONAL CHEMISTRY

Electrochemical and quantum chemical calculations on 4,4-dimethyloxazolidine-2-thione as inhibitor for mild steel corrosion in hydrochloric acid

(2010) Ahmed Y. Musa et al.   JOURNAL OF MOLECULAR STRUCTURE

Corrosion inhibition of copper in chloride media by 2-mercapto-4-(p-methoxyphenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile: Electrochemical and theoretical study

(2010) N.A. Al-Mobarak et al.   Arabian Journal of Chemistry

Experimental, Monte Carlo and molecular dynamics simulations to investigate corrosion inhibition of mild steel in hydrochloric acid solutions

(2010) K.F. Khaled et al.   Arabian Journal of Chemistry

Dry and wet lab studies for some benzotriazole derivatives as possible corrosion inhibitors for copper in 1.0M HNO3

(2009) K.F. Khaled et al.   CORROSION SCIENCE

Interrelations between the Mesomeric and Electronegativity Effects inPara-Substituted Derivatives of Phenol/Phenolate and Aniline/Anilide H-Bonded Complexes: A DFT-Based Computational Study

(2009) Halina Szatyłowicz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electrochemical and theoretical investigation on the corrosion inhibition of mild steel by thiosalicylaldehyde derivatives in hydrochloric acid solution

(2008) M. Behpour et al.   CORROSION SCIENCE

Design of Annulated Pyrazoles as Inhibitors of HIV-1 Reverse Transcriptase∥

(2008) Zachary K. Sweeney et al.   JOURNAL OF MEDICINAL CHEMISTRY