Electrochemical and quantum mechanical investigation of various small molecule organic compounds as corrosion inhibitors in mild steel

Multi-QSAR approaches for investigating the relationship between chemical structure descriptors of Thiadiazole derivatives and their corrosion inhibition performance

(2021) Karima Sadik et al.   JOURNAL OF MOLECULAR STRUCTURE

Effect of hydrocarbon chain length for acid corrosion inhibition of mild steel by three 8-(n-bromo-R-alkoxy)quinoline derivatives: Experimental and theoretical investigations

(2021) A. Tazouti et al.   JOURNAL OF MOLECULAR STRUCTURE

DFT study of aqueous-phase adsorption of cysteine and penicillamine on Fe(110): role of bond-breaking upon adsorption

(2020) Anton Kokalj et al.   APPLIED SURFACE SCIENCE

Exploring the Potential of a New 1,2,4-Triazole Derivative for Corrosion Protection of Carbon Steel in HCl: A Computational and Experimental Evaluation

(2020) Manal Naciri et al.   COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS

Electrochemical and thermodynamic study on the corrosion performance of API X120 steel in 3.5% NaCl solution

(2020) Khuram Shahzad et al.   Scientific Reports

Experimental and theoretical investigations for some spiropyrazoles derivatives as corrosion inhibitors for copper in 2 M HNO3 solutions

(2019) H.S. Gadow et al.   JOURNAL OF MOLECULAR LIQUIDS

Impact of electron-withdrawing and electron-donating substituents on the corrosion inhibitive properties of benzimidazole derivatives: A quantum chemical study

(2019) Ismail Abdulazeez et al.   JOURNAL OF MOLECULAR STRUCTURE

Experimental and computational studies on propanone derivatives of quinoxalin-6-yl-4,5-dihydropyrazole as inhibitors of mild steel corrosion in hydrochloric acid

(2019) Lukman O. Olasunkanmi et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Unravelling the Mechanisms of Corrosion Inhibition of Iron by Henna Extract: A Density Functional Theory Study

(2018) Dharmendr Kumar et al.   CORROSION SCIENCE

PLS multivariate analysis applied to corrosion studies on reinforced concrete

(2018) Pablo Monzón et al.   JOURNAL OF CHEMOMETRICS

Mycophenolic acid as a corrosion inhibitor of carbon steel in 3% wt. NaCl solution. An experimental and theoretical study

(2018) Francisco Javier Rodríguez-Gómez et al.   JOURNAL OF MOLECULAR STRUCTURE

Sulphonamides as corrosion inhibitor: Experimental and DFT studies

(2017) Hasan R. Obayes et al.   JOURNAL OF MOLECULAR STRUCTURE

Advanced capabilities for materials modelling with Quantum ESPRESSO

(2017) P Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Experimental and theoretical studies on corrosion inhibition of 4-amidinophenyl-2,2′-bifuran and its analogues in acidic media

(2017) A. S. Fouda et al.   RSC Advances

Adsorption and corrosion inhibition of mild steel in hydrochloric acid solution by S-allyl-O,O′-dialkyldithiophosphates

(2017) Chuan Lai et al.   Results in Physics

Experimental and theoretical studies of benzoxazines corrosion inhibitors

(2017) Abdulhadi Kadhim et al.   Results in Physics

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

Towards chromate-free corrosion inhibitors: structure–property models for organic alternatives

(2014) D. A. Winkler et al.   GREEN CHEMISTRY

On the consistent use of electrophilicity index and HSAB-based electron transfer and its associated change of energy parameters

(2011) Anton Kokalj et al.   CHEMICAL PHYSICS LETTERS

On the nature of inhibition performance of imidazole on iron surface

(2011) Juliana O. Mendes et al.   CORROSION SCIENCE

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Inhibitive effect of synthesized 2-(3-pyridyl)-3,4-dihydro-4-quinazolinone as a corrosion inhibitor for mild steel in hydrochloric acid

(2011) N.S. Ayati et al.   MATERIALS CHEMISTRY AND PHYSICS

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

Benzimidazole and its derivatives as corrosion inhibitors for mild steel in 1M HCl solution

(2009) J. Aljourani et al.   CORROSION SCIENCE

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules

(2008) Julian Tirado-Rives et al.   Journal of Chemical Theory and Computation

Effect of carbon steel microstructures and molecular structure of two new Schiff base compounds on inhibition performance in 1M HCl solution by EIS

(2008) M. Ehteshamzadeh et al.   MATERIALS CHEMISTRY AND PHYSICS