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

Quantum chemical and electrochemical studies on the corrosion inhibition of aluminium in 1 N HNO3using 1,2,4-triazine

(2013) S. John et al.   MATERIALS AND CORROSION-WERKSTOFFE UND KORROSION

Quantitative Structure–Property Relationship Modeling of Diverse Materials Properties

(2012) Tu Le et al.   CHEMICAL REVIEWS

DFT theoretical study of 7-R-3methylquinoxalin-2(1H)-thiones (RH; CH3; Cl) as corrosion inhibitors in hydrochloric acid

(2012) Z. El Adnani et al.   CORROSION SCIENCE

Experimental and theoretical evaluation of semicarbazones and thiosemicarbazones as organic corrosion inhibitors

(2012) Carla Marins Goulart et al.   CORROSION SCIENCE

Modeling corrosion inhibition of iron in acid medium by genetic function approximation method: A QSAR model

(2011) K.F. Khaled   CORROSION SCIENCE

The effect of inhibitor structure on the corrosion of AA2024 and AA7075

(2011) T.G. Harvey et al.   CORROSION SCIENCE

Quantum chemical studies on corrosion inhibition for series of thio compounds on mild steel in hydrochloric acid

(2011) Ahmed Y. Musa et al.   JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY

A DFT-based QSAR study of the toxicity of quaternary ammonium compounds on Chlorella vulgaris

(2010) Menjun Zhu et al.   CHEMOSPHERE

Molecular design and QSAR study of low acute toxicity biocides with 4,4′-dimorpholyl-methane core obtained by microwave-assisted synthesis

(2010) Raúl Hernández-Altamirano et al.   GREEN CHEMISTRY

Quantum chemical studies of some rhodanine azosulpha drugs as corrosion inhibitors for mild steel in acidic medium

(2010) Eno E. Ebenso et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Designing green, self-healing coatings for metal protection

(2010) Anthony E Hughes et al.   NPG Asia Materials

ac impedance, X-ray photoelectron spectroscopy and density functional theory studies of 3,5-bis(n-pyridyl)-1,2,4-oxadiazoles as efficient corrosion inhibitors for carbon steel surface in hydrochloric acid solution

(2009) Moha Outirite et al.   ELECTROCHIMICA ACTA

Theoretical studies of some sulphonamides as corrosion inhibitors for mild steel in acidic medium

(2009) Eno E. Ebenso et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Toward Novel Universal Descriptors: Charge Fingerprints

(2009) Frank R. Burden et al.   Journal of Chemical Information and Modeling

How can ab initio simulations address risks in nanotech?

(2009) Amanda S. Barnard   Nature Nanotechnology

An Optimal Self-Pruning Neural Network and Nonlinear Descriptor Selection in QSAR

(2009) Frank R. Burden et al.   Quantitative structure-activity relationships & combinatorial science

Optimal Sparse Descriptor Selection for QSAR Using Bayesian Methods

(2009) F. R. Burden et al.   Quantitative structure-activity relationships & combinatorial science

The use of quantum chemical methods in corrosion inhibitor studies

(2008) Gökhan Gece   CORROSION SCIENCE

Cytotoxicity of selected imidazolium-derived ionic liquids in the human Caco-2 cell line. Sub-structural toxicological interpretation through a QSAR study

(2008) Andrés García-Lorenzo et al.   GREEN CHEMISTRY

Corrosion inhibitors part V: QSAR of benzimidazole and 2-substituted derivatives as corrosion inhibitors by using the quantum chemical parameters

(2007) El Sayed H. El Ashry et al.   PROGRESS IN ORGANIC COATINGS