Structural and electronic characterization of a Fridericia heliota luciferin-related derivative, based on quantum chemistry

2014 ◽  
Vol 288 ◽  
pp. 46-54
Author(s):  
Luís Pinto da Silva ◽  
Joaquim C.G. Esteves da Silva
Keyword(s):  
Quantum Chemistry ◽  
Related Derivative

scholarly journals On accurate high-order numerical derivatives computations for quantum chemistry purposes

2018 ◽  
Keyword(s):  
Quantum Chemistry ◽  
Finite Field ◽  
Numerical Differentiation ◽  
Field Method ◽  
High Order ◽  
Parameter Choice ◽  
Derivatives Of ◽  
Finite Field Method ◽  
Account Electron

Various molecular parameters in quantum chemistry could be computed as derivatives of energy over different arguments. Unfortunately, it is quite complicated to obtain analytical expression for characteristics that are of interest in the framework of methods that account electron correlation. Especially it relates to the coupled cluster (CC) theory. In such cases, numerical differentiation comes to rescue. This approach, like any other numerical method has empirical parameters and restrictions that require investigation. Current work is called to clarify the details of Finite-Field method usage for high-order derivatives calculation in CC approaches. General approach to the parameter choice and corresponding recommendations about numerical steadiness verification are proposed. As an example of Finite-Field approach implementation characterization of optical properties of fullerene passing process through the aperture of carbon nanotorus is given.

In Silico Infrared Characterization of Synthetic Cannabinoids by Quantum Chemistry and Chemometrics

2020 ◽  
Vol 60 (4) ◽  
pp. 2100-2114
Author(s):  
Jade Simões de Castro ◽  
Caio Henrique Pinke Rodrigues ◽  
Aline Thaís Bruni
Keyword(s):  
Quantum Chemistry ◽  
In Silico ◽  
Synthetic Cannabinoids

Soft X-ray spectroscopy and quantum chemistry characterization of defects in onion-like carbon produced by nanodiamond annealing

2007 ◽  
Vol 16 (4-7) ◽  
pp. 1222-1226 ◽  
Author(s):  
L.G. Bulusheva ◽  
A.V. Okotrub ◽  
V.L. Kuznetsov ◽  
D.V. Vyalikh
Keyword(s):  
Quantum Chemistry ◽  
X Ray

Characterization of Steroids through Collision Cross Sections: Contribution of Quantum Chemistry Calculations

2020 ◽  
Vol 92 (8) ◽  
pp. 6034-6042
Author(s):  
Jérôme Graton ◽  
Maykel Hernández-Mesa ◽  
Samuel Normand ◽  
Gaud Dervilly ◽  
Jean-Yves Le Questel ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Cross Sections ◽  
Quantum Chemistry Calculations ◽  
Collision Cross Sections
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