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.

ChemInform Abstract: Quantum Mechanical Calculation of NMR Parameters in the Stereostructural Determination of Natural Products

ChemInform ◽  
2010 ◽  
Vol 41 (24) ◽  
pp. no-no
Author(s):  
Simone Di Micco ◽  
Maria Giovanna Chini ◽  
Raffaele Riccio ◽  
Giuseppe Bifulco
Keyword(s):  
Natural Products ◽  
Quantum Mechanical Calculation ◽  
Quantum Mechanical ◽  
Mechanical Calculation ◽  
Nmr Parameters

scholarly journals Can Local Electric Field be a Descriptor of Catalytic Activity? A Case Study on Chorismate Mutase

2021 ◽  
Author(s):  
Shakir Ali Siddiqui ◽  
Kshatresh Dutta Dubey
Keyword(s):  
Activation Energy ◽  
Catalytic Activity ◽  
Electric Field ◽  
Enzymatic Activity ◽  
Quantum Mechanical Calculation ◽  
Chorismate Mutase ◽  
Quantum Mechanical ◽  
Mechanical Calculation

The current theoretical perception of enzymatic activity is highly reliant on the determination of activation energy of the reactions which is often calculated using a computational demanding quantum mechanical calculation....

Quantum Mechanical Calculation of Coupling Constants in the Configurational Analysis of Flexible Systems: Determination of the Configuration of Callipeltin A

2006 ◽  
Vol 2006 (3) ◽  
pp. 604-609 ◽  
Author(s):  
Carla Bassarello ◽  
Angela Zampella ◽  
Maria Chiara Monti ◽  
Luigi Gomez-Paloma ◽  
Maria Valeria D’Auria ◽  
...  
Keyword(s):  
Quantum Mechanical Calculation ◽  
Coupling Constants ◽  
Quantum Mechanical ◽  
Flexible Systems ◽  
Mechanical Calculation ◽  
Configurational Analysis ◽  
Callipeltin A

Quantum Mechanical Calculation of NMR Parameters in the Stereostructural Determination of Natural Products

2010 ◽  
Vol 2010 (8) ◽  
pp. 1411-1434 ◽  
Author(s):  
Simone Di Micco ◽  
Maria Giovanna Chini ◽  
Raffaele Riccio ◽  
Giuseppe Bifulco
Keyword(s):  
Natural Products ◽  
Quantum Mechanical Calculation ◽  
Quantum Mechanical ◽  
Mechanical Calculation ◽  
Nmr Parameters

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
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