Conceptual Density Functional Theory and its Application to Corrosion Inhibition Studies

2018 ◽  
pp. 195-216 ◽  
Author(s):  
Ime Bassey Obot ◽  
Savaş Kaya ◽  
Cemal Kaya
Keyword(s):  
Density Functional Theory ◽  
Corrosion Inhibition ◽  
Density Functional ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Inhibition Studies

Experimental and theoretical studies on the corrosion inhibition of mild steel by some sulphonamides in aqueous HCl

RSC Advances ◽  
2015 ◽  
Vol 5 (36) ◽  
pp. 28743-28761 ◽  
Author(s):  
Lutendo C. Murulana ◽  
Mwadham M. Kabanda ◽  
Eno E. Ebenso
Keyword(s):  
Density Functional Theory ◽  
Weight Loss ◽  
Mild Steel ◽  
Corrosion Inhibition ◽  
Density Functional ◽  
Electrochemical Impedance ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Inhibition Studies ◽  
Experimental And Theoretical Studies

Corrosion inhibition studies of mild steel in aqueous HCl by some sulphonamides have been investigated using weight loss, potentiodynamic polarization (PDP), Electrochemical Impedance Spectroscopy (EIS) and Density Functional Theory (DFT).

Aromaticity and conceptual density functional theory

2011 ◽  
pp. 45-98 ◽  
Author(s):  
Pratim Kumar Chattaraj ◽  
Ranjita Das ◽  
Soma Duley ◽  
Santanab Giri
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Conceptual Density Functional Theory ◽  
Functional Theory

Quantitative Structure-Activity/Property/Toxicity Relationships through Conceptual Density Functional Theory-Based Reactivity Descriptors

2015 ◽  
pp. 123-179 ◽  
Author(s):  
Sudip Pan ◽  
Ashutosh Gupta ◽  
Venkatesan Subramanian ◽  
Pratim K. Chattaraj
Keyword(s):  
Density Functional Theory ◽  
Biological Activity ◽  
Density Functional ◽  
Successful Implementation ◽  
Quantitative Structure ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
Structure Activity ◽  
Regular Change

Developing effective structure-activity/property/toxicity relationships (QSAR/QSPR/QSTR) is very helpful in predicting biological activity, property, and toxicity of a given set of molecules. Regular change in these properties with the structural alteration is the main reason to obtain QSAR/QSPR/QSTR models. The advancement in making different QSAR/QSPR/QSTR models to describe activity, property, and toxicity of various groups of molecules is reviewed in this chapter. The successful implementation of Conceptual Density Functional Theory (CDFT)-based global as well as local reactivity descriptors in modeling effective QSAR/QSPR/QSTR is highlighted.

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