scholarly journals Competition between Water and Hydrogen Peroxide at Ti Center in Titanium Zeolites. An ab Initio Study

2004 ◽  
Vol 108 (28) ◽  
pp. 9557-9560 ◽  
Author(s):  
Ettore Fois ◽  
Aldo Gamba ◽  
Eleonora Spanó
Keyword(s):  
Hydrogen Peroxide ◽  
Ab Initio ◽  
Ab Initio Study

Electron Affinity of Hydrogen Peroxide and the [H2,O2]•-Potential Energy Surface. A Comparative DFT and ab Initio Study

1996 ◽  
Vol 100 (1) ◽  
pp. 100-110 ◽  
Author(s):  
Jan Hrušák ◽  
Heike Friedrichs ◽  
Helmut Schwarz ◽  
Holy Razafinjanahary ◽  
Henry Chermette
Keyword(s):  
Hydrogen Peroxide ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Electron Affinity ◽  
Energy Surface ◽  
Ab Initio Study

A spectroscopic and ab initio study of the hydrogen peroxide–formic acid complex: hindering the internal motion of H2O2

2018 ◽  
Vol 20 (33) ◽  
pp. 21345-21351 ◽  
Author(s):  
Leo Yuxiu Li ◽  
Nathan A. Seifert ◽  
Fan Xie ◽  
Matthias Heger ◽  
Yunjie Xu ◽  
...  
Keyword(s):  
Hydrogen Peroxide ◽  
Formic Acid ◽  
Ab Initio ◽  
Internal Motion ◽  
Ab Initio Study ◽  
Acid Complex

Hydrogen peroxide imprints its chirality onto the H2O2–formic acid complex, which results in an asymmetric tunnelling potential.

A Matrix Isolation and ab Initio Study of the Hydrogen Peroxide Dimer

2001 ◽  
Vol 105 (37) ◽  
pp. 8393-8398 ◽  
Author(s):  
Anders Engdahl ◽  
Bengt Nelander ◽  
Gunnar Karlström
Keyword(s):  
Hydrogen Peroxide ◽  
Ab Initio ◽  
Matrix Isolation ◽  
Ab Initio Study

Ab initio study of stretch-bend coupling in hydrogen peroxide

1990 ◽  
Vol 94 (10) ◽  
pp. 3995-4000 ◽  
Author(s):  
Coral. Getino ◽  
Bobby G. Sumpter ◽  
Jesus. Santamaria ◽  
Gregory S. Ezra
Keyword(s):  
Hydrogen Peroxide ◽  
Ab Initio ◽  
Ab Initio Study
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