Hydrogen Abstraction from n-Butanol by the Hydroxyl Radical: High Level Ab Initio Study of the Relative Significance of Various Abstraction Channels and the Role of Weakly Bound Intermediates

2010 ◽  
Vol 114 (17) ◽  
pp. 5558-5564 ◽  
Author(s):  
Jerzy Moc ◽  
John M. Simmie
Keyword(s):  
Hydroxyl Radical ◽  
Ab Initio ◽  
Hydrogen Abstraction ◽  
Ab Initio Study ◽  
Weakly Bound ◽  
Relative Significance ◽  
High Level

High-level ab initio study of the N+(3P)+SH2reactions in the gas phase: Role of spin-forbidden pathways

2001 ◽  
Vol 86 (1) ◽  
pp. 130-137
Author(s):  
Fatima Ijjaali ◽  
Manuel Alcamí ◽  
Otilia Mó ◽  
Manuel Yáñez
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Study ◽  
High Level

Ab Initio Study on the Kinetics of Hydrogen Abstraction for the H + Alkene → H2+ Alkenyl Reaction Class

2007 ◽  
Vol 111 (11) ◽  
pp. 2156-2165 ◽  
Author(s):  
Lam K. Huynh ◽  
Sylwester Panasewicz ◽  
Artur Ratkiewicz ◽  
Thanh N. Truong
Keyword(s):  
Ab Initio ◽  
Hydrogen Abstraction ◽  
Ab Initio Study ◽  
Kinetics Of

The role of the Quinonine and Pyridine added to catechol to improve the efficiency of dye sensitized solar cell: An ab initio study

2012 ◽  
Vol 53 (1) ◽  
pp. 68-74 ◽  
Author(s):  
Mai Anh Tuan ◽  
Nguyen Ngoc Ha ◽  
Vu Quoc Trung ◽  
Luong T. Thu Thuy ◽  
Dang Xuan Thu
Keyword(s):  
Solar Cell ◽  
Ab Initio ◽  
Dye Sensitized Solar Cell ◽  
Ab Initio Study ◽  
Dye Sensitized

Heats of Formation of 1,3,5,7-Cyclooctatetraene and Bicyclo[4.2.0]octa-2,4,7-triene. A High-Level ab Initio Study

1998 ◽  
Vol 102 (26) ◽  
pp. 4949-4951 ◽  
Author(s):  
O. Castaño ◽  
R. Notario ◽  
R. Gomperts ◽  
J.-L. M. Abboud ◽  
R. Palmeiro ◽  
...  
Keyword(s):  
Ab Initio ◽  
Heats Of Formation ◽  
Ab Initio Study ◽  
High Level

Ab initio study of the electronic structure and band gaps of Eu-doped LaSi3N5 phosphors: A role of oxygen atom

2015 ◽  
Vol 35 (12) ◽  
pp. 3249-3253 ◽  
Author(s):  
Ismail A.M. Ibrahim ◽  
Zoltán Lenčéš ◽  
Lubomir Benco ◽  
Pavol Šajgalík
Keyword(s):  
Electronic Structure ◽  
Oxygen Atom ◽  
Ab Initio ◽  
Band Gaps ◽  
Ab Initio Study
Sign in / Sign up

Export Citation Format

Share Document