Theoretical Study of Polar Spinel Surfaces: Effect of Termination and Cation Inversion on Structure and Stability

2020 ◽  
Vol 124 (52) ◽  
pp. 28520-28530
Author(s):  
Katharina C. L. Bauerfeind ◽  
Ramona Roß ◽  
Thomas Bredow
Keyword(s):  
Theoretical Study ◽  
Structure And Stability

Structure and stability of BC2P isomers: a theoretical study

2003 ◽  
Vol 633 (1) ◽  
pp. 57-65 ◽  
Author(s):  
Alvaro Cimas ◽  
Carmen Barrientos ◽  
Antonio Largo
Keyword(s):  
Theoretical Study ◽  
Structure And Stability

Theoretical study of electron structure and stability of quasiaromatic analogues of azulene

1981 ◽  
Vol 46 (1) ◽  
pp. 31-39 ◽  
Author(s):  
Pavol Zahradník ◽  
Elena Ďurčíková ◽  
Jaroslav Leška
Keyword(s):  
Hydrogen Bond ◽  
Interaction Energy ◽  
Theoretical Study ◽  
Electron System ◽  
Stabilization Energy ◽  
Strong Hydrogen Bond ◽  
Hydrogen Bridge ◽  
Structure And Stability ◽  
Energy Interaction ◽  
The Stability

Semiempirical CNDO/2 method was used in the study of 23 quasiaromatic azulene analogues containing a hydrogen bridge A..H-D, where A and D denote O, NH, or S. The values of the stabilization energy, interaction energy, and changes of Wiberg's indexes suggest that the stability of the studied compounds is caused by a strong hydrogen bond as well as by a strong delocalization of the π-electron system. Derivatives in which A and D are O and NH are especially stable. Derivatives containing an oxo or thio group are preferred in tautomeric equilibriums.

Theoretical study of the structure and stability of NbxOy and NbxOy+ (x=1–3; y=2–5, 7, 8) clusters

1998 ◽  
Vol 287 (5-6) ◽  
pp. 620-626 ◽  
Author(s):  
J.R. Sambrano ◽  
J. Andrés ◽  
A. Beltrán ◽  
F. Sensato ◽  
E. Longo
Keyword(s):  
Theoretical Study ◽  
Structure And Stability
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