scholarly journals The Effect of Degrees of Inversion on the Electronic Structure of Spinel NiCo2O4: A Density Functional Theory Study

ACS Omega ◽  
2021 ◽  
Author(s):  
Tzu-Chien Chang ◽  
Yi-Ting Lu ◽  
Chih-Heng Lee ◽  
Jyoti K. Gupta ◽  
Laurence J. Hardwick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Spinel Nico2o4

scholarly journals Density functional theory study on the electronic structure of UAl3 a nd USn3

2003 ◽  
Vol 52 (12) ◽  
pp. 3142
Author(s):  
Tan Ming-Qiu ◽  
Tao Xiang-Ming ◽  
Xu Xiao-Jun ◽  
Cai Jian-Qiu
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Density Functional Theory Study on the Electronic Structure and Optical Properties of Sb-doped SnO2

2015 ◽  
Vol 52 (8) ◽  
pp. 081601 ◽  
Author(s):  
邵婷婷 Shao Tingting ◽  
张富春 Zhang Fuchun ◽  
崔红卫 Cui Hongwei
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

scholarly journals A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides

2005 ◽  
Vol 122 (17) ◽  
pp. 174709 ◽  
Author(s):  
F. Viñes ◽  
C. Sousa ◽  
P. Liu ◽  
J. A. Rodriguez ◽  
F. Illas
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Transition Metals ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

scholarly journals A quantum Monte Carlo and density functional theory study of the electronic structure of peroxynitrite anion

2003 ◽  
Vol 118 (11) ◽  
pp. 4987-4992 ◽  
Author(s):  
J. A. W. Harkless ◽  
J. H. Rodriguez ◽  
L. Mitas ◽  
W. A. Lester
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Electronic Structure ◽  
Quantum Monte Carlo ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Peroxynitrite Anion

Electronic Structure and Bonding of {Fe(PhNO2)}6Complexes:  A Density Functional Theory Study

2007 ◽  
Vol 111 (18) ◽  
pp. 3571-3576 ◽  
Author(s):  
Olexandr Isayev ◽  
Leonid Gorb ◽  
Igor Zilberberg ◽  
Jerzy Leszczynski
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Structure And Bonding
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