Density functional theory, Monte Carlo simulation and non-covalent interaction study for exploring the adsorption and corrosion inhibiting property of double azomethine functionalised organic molecules

Long-term protective mechanism of poly(N-methylaniline)/phosphate one-step electropolymerized coatings for copper in 3.5% NaCl solution

(2021) Hao Liu et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Fabrication, characterization and efficient surface protection mechanism of poly(trans-cinnamaldehyde) electropolymerized coatings for EH36 steel in simulated seawater

(2021) Baomin Fan et al.   COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS

Recent progresses in Schiff bases as aqueous phase corrosion inhibitors: Design and applications

(2021) Chandrabhan Verma et al.   COORDINATION CHEMISTRY REVIEWS

Heterocyclic biomolecules as green corrosion inhibitors

(2021) Mumtaz A. Quraishi et al.   JOURNAL OF MOLECULAR LIQUIDS

Synergetic Anticorrosion Mechanism of Main Constituents in Chinese Yam Peel for Copper in Artificial Seawater

(2021) Dejin Li et al.   ACS Omega

Multidimensional insights into the corrosion inhibition of 3,3-Dithiodipropionic acid on Q235 steel in H2SO4 medium: A combined experimental and in silico investigation

(2020) Lei Guo et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

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

(2020) Dharmendr Kumar et al.   APPLIED SURFACE SCIENCE

Enhanced corrosion inhibition of aniline derivatives electropolymerized coatings on copper: Preparation, characterization and mechanism modeling

(2020) Yucong Ma et al.   APPLIED SURFACE SCIENCE

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

(2020) Anton Kokalj et al.   CORROSION SCIENCE

Trazodone as an efficient corrosion inhibitor for carbon steel in acidic and neutral chloride-containing media: Facile synthesis, experimental and theoretical evaluations

(2020) Guifeng Fan et al.   JOURNAL OF MOLECULAR LIQUIDS

Anti-corrosive mechanism of poly (N-ethylaniline)/sodium silicate electrochemical composites for copper: Correlated experimental and in-silico studies

(2020) Hao Liu et al.   JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY

Molecular Assembly between Weak Crosslinking Cyclodextrin Polymer and trans-Cinnamaldehyde for Corrosion Inhibition towards Mild Steel in 3.5% NaCl Solution: Experimental and Theoretical Studies

(2019) Yucong Ma et al.   Polymers

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

Revealing the assembly mechanism of an octadecylamine based supramolecular complex on mild steel in condensate water: Correlative experimental and theoretical studies

(2019) Baomin Fan et al.   JOURNAL OF MOLECULAR LIQUIDS

Palmitic acid based environmentally benign corrosion inhibiting formulation useful during acid cleansing process in MSF desalination plants

(2019) Divya Bajpai Tripathy et al.   DESALINATION

Towards a deeper understanding of the inhibition mechanism of a new 1,2,3-triazole derivative for mild steel corrosion in the hydrochloric acid solution using coupled experimental and theoretical methods

(2019) Aziz Boutouil et al.   MATERIALS CHEMISTRY AND PHYSICS

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

DMol 3 /COSMO-RS prediction of aqueous solubility and reactivity of selected Azo dyes: Effect of global orbital cut-off and COSMO segment variation

(2018) Olaide O. Wahab et al.   JOURNAL OF MOLECULAR LIQUIDS

Green synthesis and corrosion inhibition study of 2-amino-N′-((thiophen-2-yl)methylene)benzohydrazide

(2018) A. K. Singh et al.   NEW JOURNAL OF CHEMISTRY

Inhibitive effect of Clopidogrel as a green corrosion inhibitor for mild steel; statistical modeling and quantum Monte Carlo simulation studies

(2018) Ehsan Naseri et al.   JOURNAL OF MOLECULAR LIQUIDS

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

Corrosion control of mild steel in 0.1 M H2SO4 solution by benzimidazole and its derivatives: an experimental and theoretical study

(2017) Yang Zhou et al.   RSC Advances

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

Quantum chemical and molecular dynamic simulation studies for the prediction of inhibition efficiencies of some piperidine derivatives on the corrosion of iron

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

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

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

Novel benzimidazole derivatives as corrosion inhibitors of mild steel in the acidic media. Part II: Theoretical studies

(2014) Ziyi Cao et al.   CORROSION SCIENCE

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

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

Identifying and designing chemicals with minimal acute aquatic toxicity

(2014) Jakub Kostal et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Electrochemical and DFT study on the inhibition of 316L stainless steel corrosion in acidic medium by 1-(4-nitrophenyl)-5-amino-1H-tetrazole

(2014) Ali Ehsani et al.   RSC Advances

Molecular ionization and deprotonation energies as indicators of functional coating performance

(2014) Michael Breedon et al.   Journal of Materials Chemistry A

Benzotriazole as a volatile corrosion inhibitor during the early stage of copper corrosion under adsorbed thin electrolyte layers

(2012) Zhenyu Chen et al.   CORROSION SCIENCE

On the HSAB based estimate of charge transfer between adsorbates and metal surfaces

(2011) Anton Kokalj   CHEMICAL PHYSICS

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Quantum chemical investigation and statistical analysis of the relationship between corrosion inhibition efficiency and molecular structure of xanthene and its derivatives on mild steel in sulphuric acid

(2011) N.O. Obi-Egbedi et al.   JOURNAL OF MOLECULAR STRUCTURE

Electrochemical and quantum chemical studies of some indole derivatives as corrosion inhibitors for C38 steel in molar hydrochloric acid

(2010) M. Lebrini et al.   CORROSION SCIENCE

Inhibitive properties, thermodynamic and quantum chemical studies of alloxazine on mild steel corrosion in H2SO4

(2010) N.O. Obi-Egbedi et al.   CORROSION SCIENCE

Computational simulation of the molecular structure of some triazoles as inhibitors for the corrosion of metal surface

(2010) Mohamed K. Awad et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

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

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Density Functional Theory Study of ATA, BTAH, and BTAOH as Copper Corrosion Inhibitors: Adsorption onto Cu(111) from Gas Phase

(2010) Anton Kokalj et al.   LANGMUIR