Chemical reactivity of metcar Ti8C12, nanocrystal Ti14C13 and a bulk TiC(001) surface: A density functional study

2003 ◽  
Vol 118 (17) ◽  
pp. 7737-7740 ◽  
Author(s):  
Ping Liu ◽  
José A. Rodriguez ◽  
Hua Hou ◽  
James T. Muckerman
Keyword(s):  
Density Functional ◽  
Chemical Reactivity ◽  
Functional Study ◽  
Density Functional Study

DENSITY FUNCTIONAL STUDY OF THE EFFECTS OF THE SUBSTITUENTS ON THE CHEMICAL REACTIVITY OF THE INDIGO MOLECULE

2013 ◽  
Vol 12 (03) ◽  
pp. 1350013 ◽  
Author(s):  
FRANCISCO CERVANTES-NAVARRO ◽  
DANIEL GLOSSMAN-MITNIK
Keyword(s):  
Density Functional Theory ◽  
Ground State ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Theoretical Work ◽  
Basis Set ◽  
Functional Study ◽  
Functional Theory ◽  
Density Functional Study ◽  
Local Reactivity

This theoretical work applied density functional theory (DFT) to study the ground state of the indigo molecule and the effects of substituents. B3LYP was employed with the 6-31G[d,p] basis set. The obtained energies were used to describe the local reactivity [Δf(r)]. The effects of the substituents on the local reactivity were dependent on the molecular positions of the substituents.

scholarly journals A density functional study on the reactivity enhancement induced by gold in IrAu nanoalloys

RSC Advances ◽  
2018 ◽  
Vol 8 (19) ◽  
pp. 10450-10456
Author(s):  
Paula S. Cappellari ◽  
Germán J. Soldano ◽  
Marcelo M. Mariscal
Keyword(s):  
Dft Calculations ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Functional Study ◽  
Density Functional Study ◽  
Chemical Ordering ◽  
The Stability

The effects of chemical ordering on the stability and chemical reactivity on IrAu NAs of different sizes (8, 27, 48 and 64 total atoms) and compositions are studied using DFT calculations.

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