scholarly journals Effect of discontinuities in Kohn-Sham-based chemical reactivity theory

2012 ◽  
Vol 136 (11) ◽  
pp. 114102 ◽  
Author(s):  
Maria Hellgren ◽  
E. K. U. Gross
Keyword(s):  
Chemical Reactivity ◽  
Chemical Reactivity Theory

Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory

2017 ◽  
Vol 19 (21) ◽  
pp. 13687-13695 ◽  
Author(s):  
Marco Franco-Pérez ◽  
Paul W. Ayers ◽  
José L. Gázquez ◽  
Alberto Vela
Keyword(s):  
Chemical Potential ◽  
Chemical Reactivity ◽  
Potential Well ◽  
Temperature Dependent ◽  
Local Hardness ◽  
Chemical Reactivity Theory ◽  
Definition Of

From the definition of a local chemical potential, well-behaved expressions for the local hardness and the dual descriptors are derived.

A Remark on the Applicability of the CNDO Calculation to the Chemical Reactivity Theory

1971 ◽  
Vol 44 (9) ◽  
pp. 2565-2566 ◽  
Author(s):  
Hiroshi Fujimoto ◽  
Shoichi Sugihara ◽  
Shinichi Yamabe ◽  
Kenichi Fukui
Keyword(s):  
Chemical Reactivity ◽  
Chemical Reactivity Theory ◽  
Cndo Calculation
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