Hydrogen bond studies. 77. Electron density distribution in α‐glycine: X‐N difference Fourier synthesis vs ab initio calculations

1973 ◽  
Vol 59 (8) ◽  
pp. 3901-3906 ◽  
Author(s):  
Jan Almlöf ◽  
Åke Kvick ◽  
J. O. Thomas
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio Calculations ◽  
Density Distribution ◽  
Ab Initio ◽  
Electron Density ◽  
Electron Density Distribution ◽  
Fourier Synthesis ◽  
Difference Fourier Synthesis ◽  
Difference Fourier

An ab initio study of the thermoelectric enhancement potential in nano-grained TiNiSn

2014 ◽  
Vol 16 (37) ◽  
pp. 20023-20029 ◽  
Author(s):  
K. Kirievsky ◽  
M. Shlimovich ◽  
D. Fuks ◽  
Y. Gelbstein
Keyword(s):  
Density Distribution ◽  
Ab Initio ◽  
Electron Density ◽  
Cross Section ◽  
Electron Density Distribution ◽  
Ab Initio Study

A cross-section of the differential electron density distribution in the (001) TiNiSn plane.

Features of Valence Electron Density Distribution in Zr–H and Zr–He

2015 ◽  
Vol 1084 ◽  
pp. 241-245 ◽  
Author(s):  
Oksana V. Lopatina ◽  
Leonid A. Svyatkin ◽  
Yury M. Koroteev ◽  
Ivan P. Chernov
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Ab Initio ◽  
Electron Density ◽  
Coordination Sphere ◽  
Electronic Structures ◽  
Electron Density Distribution ◽  
Valence Electron ◽  
Valence Electron Density ◽  
Host Metal

Ab initio calculations of electronic structures of Zr–H and Zr–He systems have been done. The influence of hydrogen or helium impurities on the electron density distribution of the host metal has been considered. Extremely inhomogeneous redistribution of the metal valence charge density within the first coordination sphere of the impurity was found. The character of the observed anisotropy depends on the impurity type.

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