Role of Lewis Acid(AlCl3)−Aromatic Ring Interactions in Friedel−Craft's Reaction:  An ab Initio Study

1998 ◽  
Vol 102 (13) ◽  
pp. 2253-2255 ◽  
Author(s):  
P. Tarakeshwar ◽  
Jin Yong Lee ◽  
Kwang S. Kim
Keyword(s):  
Ab Initio ◽  
Aromatic Ring ◽  
Lewis Acid ◽  
Ab Initio Study ◽  
Aromatic Ring Interactions

scholarly journals Decisive role of interstitial defects in half-Heusler semiconductors: An ab initio study

2021 ◽  
Vol 5 (3) ◽  
Author(s):  
Poulumi Dey ◽  
Biswanath Dutta
Keyword(s):  
Ab Initio ◽  
Decisive Role ◽  
Ab Initio Study ◽  
Interstitial Defects

Role of Relative Transition Energy Level in Regioselective Chlorinations on Bithiophenes: Ab Initio Study

2011 ◽  
Vol 84 (2) ◽  
pp. 172-180 ◽  
Author(s):  
Yong-Jin Yoon ◽  
In Sun Koo ◽  
Jong Keun Park
Keyword(s):  
Energy Level ◽  
Ab Initio ◽  
Transition Energy ◽  
Ab Initio Study ◽  
Relative Transition

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

The Key Role of Orbital Interaction in Cooperativity between B⋅⋅⋅N and Hydrogen/Lithium Bonding: An ab initio Study

2017 ◽  
Vol 2 (28) ◽  
pp. 9113-9121
Author(s):  
Mehdi D. Esrafili ◽  
Parisasadat Mousavian
Keyword(s):  
Ab Initio ◽  
Orbital Interaction ◽  
Ab Initio Study ◽  
Lithium Bonding

Role of Stone–Wales defects on the functionalization of (8,0) single wall carbon nanotubes by the amine group: Ab initio study

2011 ◽  
Vol 44 (1) ◽  
pp. 120-123 ◽  
Author(s):  
Bessem Ben Doudou ◽  
Jun Chen ◽  
Alexandre Vivet ◽  
Christophe Poîlane ◽  
M’hamed Ayachi
Keyword(s):  
Carbon Nanotubes ◽  
Ab Initio ◽  
Single Wall Carbon Nanotubes ◽  
Amine Group ◽  
Ab Initio Study ◽  
Single Wall Carbon
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