Ab Initio Quantum Mechanical and Density Functional Theory Calculations on Nucleophile- and Nucleophile and Acid-Catalyzed Opening of an Epoxide Ring:  A Model for the Covalent Binding of Epoxyalkyl Inhibitors to the Active Site of Glycosidases

1998 ◽  
Vol 63 (23) ◽  
pp. 8157-8162 ◽  
Author(s):  
Tuomo Laitinen ◽  
Juha Rouvinen ◽  
Mikael Peräkylä
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Active Site ◽  
Density Functional ◽  
Covalent Binding ◽  
Density Functional Theory Calculations ◽  
Epoxide Ring ◽  
Quantum Mechanical ◽  
Functional Theory ◽  
Acid Catalyzed

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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