Theoretical study of structures, energetics, and electronic properties of small urea clusters by ab initio calculations

1997 ◽  
Vol 67 (1-4) ◽  
pp. 453
Author(s):  
R.V. Belosludov ◽  
Zhi-Qiang Li ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
Theoretical Study

Exfoliation of zirconium aminophosphonates: investigation into their electronic structures by ab initio calculations

2020 ◽  
Vol 44 (24) ◽  
pp. 10111-10118
Author(s):  
Bruna Nádia N. Silva ◽  
Sergio R. Tavares ◽  
Alexandre A. Leitāo
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Theoretical Study ◽  
Bulk Materials

Recently, new structures of zirconium aminophosphonates were synthesized for different applications. We report in this work a theoretical study of these models and the calculation of electronic properties of the bulk materials and their 2D forms.

scholarly journals Electronic Properties of CeNiAl4 Based on ab initio Calculations and XPS Measurements

2018 ◽  
Vol 133 (3) ◽  
pp. 517-519 ◽  
Author(s):  
M. Werwiński ◽  
G. Chełkowska ◽  
A. Szajek ◽  
A. Kowalczyk
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties

Structure, elastic, and electronic properties of the Nb2SnC1−xBx phases MAX: Ab initio calculations

2021 ◽  
Vol 29 ◽  
pp. 102840
Author(s):  
K.L. Sánchez-Sánchez ◽  
M. Romero ◽  
J.L. Rosas-Huerta ◽  
E.P. Arévalo-López ◽  
M.L. Marquina ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties
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