Molecular Orbital Studies of Methoxy-1,3,5-cycloheptatriene Isomers:  Results from Semiempirical, ab Initio, and Density Functional Theory Calculations

1996 ◽  
Vol 61 (3) ◽  
pp. 969-977 ◽  
Author(s):  
William H. Donovan ◽  
William E. White
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory

scholarly journals Two-dimensional Dirac fermions on oxidized black phosphorus

2019 ◽  
Vol 21 (43) ◽  
pp. 24206-24211
Author(s):  
Seoung-Hun Kang ◽  
Jejune Park ◽  
Sungjong Woo ◽  
Young-Kyun Kwon
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Black Phosphorus ◽  
Inversion Symmetry ◽  
Dirac Fermions ◽  
Two Dimensional ◽  
Functional Theory

Using ab initio density functional theory calculations, we find four-fold degenerate Dirac points protected by two nonsymmorphic symmetries in phosphorene oxide with the inversion symmetry broken.

scholarly journals Ab initio study of elastic anisotropies and thermal conductivities of rhenium diborides in different crystal structures

RSC Advances ◽  
2020 ◽  
Vol 10 (61) ◽  
pp. 37142-37152
Author(s):  
Yi X. Wang ◽  
Ying Y. Liu ◽  
Zheng X. Yan ◽  
W. Liu ◽  
Jian B. Gu
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Crystal Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Ab Initio Study ◽  
Ambient Conditions ◽  
Functional Theory ◽  
Thermal Conductivities

The phase stabilities, elastic anisotropies, and thermal conductivities of ReB2 diborides under ambient conditions have been investigated by using density functional theory calculations.

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