Ab initio study of the internal rotation and of the electrostatic molecular potential of a model compound of tazolol and comparison with similar compounds

1980 ◽  
Vol 84 (1) ◽  
pp. 105-109 ◽  
Author(s):  
Adriano Martinelli ◽  
Carlo Petrongolo
Keyword(s):  
Ab Initio ◽  
Internal Rotation ◽  
Model Compound ◽  
Ab Initio Study ◽  
Molecular Potential ◽  
Electrostatic Molecular Potential

Ab initio study of internal rotation in 2-pyridincarboxaldehyde

1990 ◽  
Vol 210 ◽  
pp. 291-298 ◽  
Author(s):  
Y.G. Smeyers ◽  
A. Hernández-Laguna ◽  
M.J. Martín-Delgado ◽  
M.J. Macedo ◽  
M.I. Suero
Keyword(s):  
Ab Initio ◽  
Internal Rotation ◽  
Ab Initio Study

AB-INITIO MODPOT/VRDDO/MERGE CALCULATIONS ON LARGE BIOMEDICAL MOLECULES AND ELECTROSTATIC MOLECULAR POTENTIAL CONTOUR MAPS

1981 ◽  
Vol 367 (1 Quantum Chemi) ◽  
pp. 452-477 ◽  
Author(s):  
Joyce J. Kaufman ◽  
P. C. Hariharan ◽  
Herbert E. Popkie ◽  
Carlo Petrongolo
Keyword(s):  
Ab Initio ◽  
Contour Maps ◽  
Molecular Potential ◽  
Electrostatic Molecular Potential

scholarly journals On the Barrier to Internal Rotation in H2BSSBH2. An ab initio Study.

1975 ◽  
Vol 29a ◽  
pp. 873-874 ◽  
Author(s):  
O. Gropen ◽  
Pär Svanström ◽  
G. J. T. Tiddy ◽  
P. Heimbach ◽  
Ulf Skoglund
Keyword(s):  
Ab Initio ◽  
Internal Rotation ◽  
Ab Initio Study
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