An ab Initio Study of SN2 Reactivity at C6 in Hexopyranose Derivatives. II. Role of Populations, Barriers, and Reaction Path Curvature

2005 ◽  
Vol 109 (1) ◽  
pp. 218-223 ◽  
Author(s):  
Richard Dawes ◽  
Kathleen M. Gough ◽  
Philip G. Hultin
Keyword(s):  
Ab Initio ◽  
Reaction Path ◽  
Ab Initio Study ◽  
Path Curvature

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

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

scholarly journals Hydrogen diffusion out of ruthenium—an ab initio study of the role of adsorbates

2020 ◽  
Vol 22 (15) ◽  
pp. 7935-7941
Author(s):  
Chidozie Onwudinanti ◽  
Geert Brocks ◽  
Vianney Koelman ◽  
Thomas Morgan ◽  
Shuxia Tao
Keyword(s):  
Ab Initio ◽  
Hydrogen Diffusion ◽  
Ab Initio Study ◽  
Energy Barriers ◽  
Near Surface

The energy barriers to hydrogen diffusion from near-surface interstitial sites in ruthenium are determined by the presence of adsorbates.

Ab initio study of the role of iodine in the degradation of CH3NH3PbI3

2017 ◽  
Vol 5 (45) ◽  
pp. 23976-23986 ◽  
Author(s):  
Linghai Zhang ◽  
Patrick H.-L. Sit
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Surface Degradation ◽  
Iodine Excess ◽  
Excess Electrons

DFT calculations were carried out to study the roles of iodine, excess electrons and holes on the MAPbI3 surface degradation.

The role of oxidation states in FA1 Tln+ (n=1,3) lasers and CO interactions at the (100) surface of NaCl: An ab initio study

2006 ◽  
Vol 328 (1-3) ◽  
pp. 8-16 ◽  
Author(s):  
A.S. Shalabi ◽  
S. Abdel Aal ◽  
M.A. Kamel ◽  
H.O. Taha ◽  
H.Y. Ammar ◽  
...  
Keyword(s):  
Ab Initio ◽  
Oxidation States ◽  
Ab Initio Study
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