Conceptual Density-Functional Theory for General Chemical Reactions, Including Those That Are Neither Charge- nor Frontier-Orbital-Controlled. 1. Theory and Derivation of a General-Purpose Reactivity Indicator

2007 ◽  
Vol 3 (2) ◽  
pp. 358-374 ◽  
Author(s):  
James S. M. Anderson ◽  
Junia Melin ◽  
Paul W. Ayers
Keyword(s):  
Density Functional Theory ◽  
Chemical Reactions ◽  
Density Functional ◽  
General Purpose ◽  
Frontier Orbital ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
General Chemical

Fractional electron number, temperature, and perturbations in chemical reactions

2016 ◽  
Vol 18 (22) ◽  
pp. 15070-15080 ◽  
Author(s):  
Ramón Alain Miranda-Quintana ◽  
Paul W. Ayers
Keyword(s):  
Density Functional Theory ◽  
Chemical Reactions ◽  
Density Functional ◽  
Mathematical Framework ◽  
Electron Number ◽  
Conceptual Density Functional Theory ◽  
Functional Theory

The mathematical framework of conceptual density functional theory is extended to use the eigenstates and eigenvalues of perturbed subsystems. This unites, justifies, and extends, several previously proposed models.

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
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