scholarly journals Variational Principle for Eigenmodes of Reactivity in Conceptual Density Functional Theory

ACS Omega ◽  
2020 ◽  
Vol 5 (39) ◽  
pp. 25349-25357
Author(s):  
Patrick Senet
Keyword(s):  
Density Functional Theory ◽  
Variational Principle ◽  
Density Functional ◽  
Conceptual Density Functional Theory ◽  
Functional Theory

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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