Quantitative structure-activity relationships for phenyl triazolinones of protoporphyrinogen oxidase inhibitors: A density functional theory study

2004 ◽  
Vol 25 (15) ◽  
pp. 1827-1832 ◽  
Author(s):  
Jian Wan ◽  
Li Zhang ◽  
Guangfu Yang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Quantitative Structure ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Protoporphyrinogen Oxidase ◽  
Structure Activity Relationships ◽  
Structure Activity ◽  
Quantitative Structure Activity Relationships

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.

Structure-activity relationships in the production of olefins from alcohols and ethers: a first-principles theoretical study

2015 ◽  
Vol 5 (9) ◽  
pp. 4547-4555 ◽  
Author(s):  
Pavlo Kostetskyy ◽  
Giannis Mpourmpakis
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Lewis Acid ◽  
First Principles ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
Structure Activity Relationships ◽  
Structure Activity

Olefin formation pathways on Lewis acid (LA) sites of Al2O3, Ga2O3 and In2O3 and gallium- and indium-doped alumina were investigated using Density Functional Theory (DFT) calculations.

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