Theoretical insights about inhibition efficiencies of some 8-Hydroxyqionoline derivatives against the corrosion of mild steel

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

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

A computational study on corrosion inhibition performances of novel quinoline derivatives against the corrosion of iron

(2017) Şaban Erdoğan et al.   JOURNAL OF MOLECULAR STRUCTURE

Evaluating electronic structure of quinazolinone and pyrimidinone molecules for its corrosion inhibition effectiveness on target specific mild steel in the acidic medium: A combined DFT and MD simulation study

(2016) Sourav Kr. Saha et al.   JOURNAL OF MOLECULAR LIQUIDS

Novel quinoline derivatives as green corrosion inhibitors for mild steel in acidic medium: Electrochemical, SEM, AFM, and XPS studies

(2016) Priyanka Singh et al.   JOURNAL OF MOLECULAR LIQUIDS

Quantum chemical calculations, molecular dynamics simulation and experimental studies of using some azo dyes as corrosion inhibitors for iron. Part 1: Mono-azo dye derivatives

(2016) Loutfy H. Madkour et al.   Journal of the Taiwan Institute of Chemical Engineers

Determination of corrosion inhibition effects of amino acids: Quantum chemical and molecular dynamic simulation study

(2016) Savaş Kaya et al.   Journal of the Taiwan Institute of Chemical Engineers

Maximum hardness and minimum polarizability principles through lattice energies of ionic compounds

(2016) Savaş Kaya et al.   PHYSICA B-CONDENSED MATTER

Quinoxaline derivatives as corrosion inhibitors for mild steel in hydrochloric acid medium: Electrochemical and quantum chemical studies

(2016) Lukman O. Olasunkanmi et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Density Functional Theory (DFT) modeling and Monte Carlo simulation assessment of inhibition performance of some carbohydrazide Schiff bases for steel corrosion

(2016) I.B. Obot et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Theoretical evaluation of some benzotriazole and phospono derivatives as aluminum corrosion inhibitors: DFT and molecular dynamics simulation approaches

(2016) Savaş Kaya et al.   RSC Advances

A Simple Method for the Calculation of Lattice Energies of Inorganic Ionic Crystals Based on the Chemical Hardness

(2015) Savaş Kaya et al.   INORGANIC CHEMISTRY

Experimental, quantum chemical and Monte Carlo simulation studies on the corrosion inhibition of some alkyl imidazolium ionic liquids containing tetrafluoroborate anion on mild steel in acidic medium

(2015) Y. Sasikumar et al.   JOURNAL OF MOLECULAR LIQUIDS

Quantum chemical study on the inhibition efficiencies of some sym-triazines as inhibitors for mild steel in acidic medium

(2015) Dilara Ozbakir Isin et al.   Journal of the Taiwan Institute of Chemical Engineers

The investigation of corrosion inhibition efficiency on some benzaldehyde thiosemicarbazones and their thiole tautomers: Computational study

(2015) Nihat Karakus et al.   Journal of the Taiwan Institute of Chemical Engineers

A new method for calculation of molecular hardness: A theoretical study

(2015) Savaş Kaya et al.   Computational and Theoretical Chemistry

On the Validity of the Maximum Hardness Principle and the Minimum Electrophilicity Principle during Chemical Reactions

(2013) Sudip Pan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Bis-isoxazolidines: A new class of corrosion inhibitors of mild steel in acidic media

(2008) S.A. Ali et al.   CORROSION SCIENCE

Synthesis and corrosion inhibition of α-amino acids alkylamides for mild steel in acidic environment

(2008) O. Olivares-Xometl et al.   MATERIALS CHEMISTRY AND PHYSICS