Molecular Structure ofp-Cyclohexylaniline. Comparison of Results Obtained by X-ray Diffraction with Gas Phase Laser Experiments and ab Initio Calculations

2000 ◽  
Vol 104 (49) ◽  
pp. 11593-11600 ◽  
Author(s):  
Christoph Riehn ◽  
Alexander Degen ◽  
Andreas Weichert ◽  
Michael Bolte ◽  
Ernst Egert ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
X Ray Diffraction ◽  
X Ray ◽  
Comparison Of Results ◽  
Laser Experiments

High-pressure study of a nanostructured SnSe1−xSx (x = 0.5) solid solution by in-situ X-ray diffraction and ab-initio calculations

2019 ◽  
Vol 792 ◽  
pp. 536-542
Author(s):  
Larissa da Silva Marques ◽  
Joelma Maria de Oliveira Ferreira ◽  
Querem Hapuque Félix Rebelo ◽  
Angsula Ghosh ◽  
Daniela Menegon Trichês ◽  
...  
Keyword(s):  
Solid Solution ◽  
High Pressure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
X Ray Diffraction ◽  
X Ray ◽  
High Pressure Study

Experimental electron density study of 1,2,4-triazole at 15 K. A comparison with ab initio-calculations

1997 ◽  
Vol 212 (3) ◽  
Author(s):  
P. Fuhrmann ◽  
T. Koritsánszky ◽  
P. Luger
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Density ◽  
Diffraction Data ◽  
Topological Properties ◽  
X Ray Diffraction ◽  
X Ray ◽  
Experimental Electron Density ◽  
Density Study

AbstractTopological properties and the Laplacian function of the electron density of 1,2,4-triazole have been determined from X-ray diffraction data collected at 15 K. 1,2,4-Triazole, C

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