scholarly journals DFT Study of Dimerization Sites in Imidazo[1,2-a]pyridinyl-chalcone Series

2021 ◽  
Vol 09 (01) ◽  
pp. 1-17
Author(s):  
Bibata Konate ◽  
Sopi Thomas Affi ◽  
Nahossé Ziao
Keyword(s):  
Dft Study

DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

2009 ◽  
Author(s):  
Manuel Fernández-Gómez ◽  
Amparo Navarro ◽  
MªPaz Fernández-Liencres ◽  
Mónica Moral ◽  
José Manuel Granadino-Roldán ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study

A Combined Bond-Valence and Periodic DFT Study of the Active Sites in M1 Phase of MoVTeNbO Composite Oxide Catalyst

2010 ◽  
Vol 31 (10) ◽  
pp. 1286-1292
Author(s):  
Yihan ZHU ◽  
Weimin LU ◽  
Xue DONG ◽  
Yang WANG ◽  
Fei MA
Keyword(s):  
Active Sites ◽  
Oxide Catalyst ◽  
Bond Valence ◽  
Dft Study ◽  
M1 Phase ◽  
Composite Oxide ◽  
Periodic Dft

Formation/Fate of Reactive Metabolites from General Anesthetics and A Comparison of Toxic and Non-Toxic Analogues: A DFT Study

2013 ◽  
Vol 6 (4) ◽  
pp. 221-234 ◽  
Author(s):  
Sonam Bhatia ◽  
Vaibhav Dixit ◽  
Harish Jangra ◽  
Prasad Bharatam
Keyword(s):  
Dft Study ◽  
Reactive Metabolites ◽  
General Anesthetics

scholarly journals Boron and nitrogen doping in graphene: an experimental and density functional theory (DFT) study

Nano Express ◽  
2020 ◽  
Vol 1 (1) ◽  
pp. 010027
Author(s):  
Cantekin Kaykılarlı ◽  
Deniz Uzunsoy ◽  
Ebru Devrim Şam Parmak ◽  
Mehmet Ferdi Fellah ◽  
Özgen Çolak Çakır
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nitrogen Doping ◽  
Dft Study ◽  
Functional Theory
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