Determination of Carbon-13 Chemical Shielding Tensor in the Liquid State by Combining NMR Relaxation Experiments and Quantum Chemical Calculations

2002 ◽  
Vol 124 (5) ◽  
pp. 865-873 ◽  
Author(s):  
O. Walker ◽  
P. Mutzenhardt ◽  
P. Tekely ◽  
D. Canet
Keyword(s):  
Quantum Chemical Calculations ◽  
Liquid State ◽  
Quantum Chemical ◽  
Nmr Relaxation ◽  
Chemical Shielding ◽  
Relaxation Experiments ◽  
Shielding Tensor

Quantum chemical calculations for the determination of the molecular structure of conjugated compounds

1979 ◽  
Vol 51 ◽  
pp. 99-105 ◽  
Author(s):  
Roland Benedix ◽  
Peter Birner ◽  
Frieder Birnstock ◽  
Horst Hennig ◽  
Hans-Jörg Hofmann
Keyword(s):  
Molecular Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Conjugated Compounds

On the error of approximations in quatum mechanics II. Some particular applications

1965 ◽  
Vol 257 (1081) ◽  
pp. 327-349 ◽  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Preceding Paper ◽  
Quantum Mechanical Calculation ◽  
Quantum Mechanical ◽  
Mechanical Calculation ◽  
Matrix Calculus ◽  
General Basis ◽  
The Common

In the preceding paper (Hoffmann 1965) the author has developed the general basis of the estimation of the error in a quantum -mechanical calculation. The method based on the properties of the common trace-forming procedure in matrix calculus allowed the determination of the next approximating steps in a steepest descent process. The present paper supplies the results of applying the method to some cases usually applied in quantum -mechanical and quantum -chemical calculations.

Quantum Chemical Calculations of1JCCCoupling Constants for the Stereochemical Determination of Organic Compounds

2013 ◽  
Vol 15 (3) ◽  
pp. 654-657 ◽  
Author(s):  
Giuseppe Bifulco ◽  
Raffaele Riccio ◽  
Gary E. Martin ◽  
Alexei V. Buevich ◽  
R. Thomas Williamson
Keyword(s):  
Quantum Chemical Calculations ◽  
Organic Compounds ◽  
Quantum Chemical
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