Complete structural and magnetic characterization of biological radicals in solution by an integrated quantum mechanical approach: Glycyl radical as a case study

2004 ◽  
Vol 121 (14) ◽  
pp. 6710-6718 ◽  
Author(s):  
Ilaria Ciofini ◽  
Carlo Adamo ◽  
Vincenzo Barone
Keyword(s):  
Quantum Mechanical ◽  
Magnetic Characterization ◽  
Glycyl Radical ◽  
Mechanical Approach ◽  
Quantum Mechanical Approach

scholarly journals Characterization of the B-Center Defect in Diamond through the Vibrational Spectrum: A Quantum-Mechanical Approach

2018 ◽  
Vol 122 (2) ◽  
pp. 594-600 ◽  
Author(s):  
Simone Salustro ◽  
Anna Maria Ferrari ◽  
Francesco Silvio Gentile ◽  
Jacques Kontak Desmarais ◽  
Michel Rérat ◽  
...  
Keyword(s):  
Vibrational Spectrum ◽  
Quantum Mechanical ◽  
Mechanical Approach ◽  
Quantum Mechanical Approach

scholarly journals DFT Modelling of Molecular Structure, Vibrational and UV-Vis Absorption Spectra of T-2 Toxin and 3-Deacetylcalonectrin

Materials ◽  
2022 ◽  
Vol 15 (2) ◽  
pp. 649
Author(s):  
Dmitrii Pankin ◽  
Mikhail Smirnov ◽  
Anastasia Povolotckaia ◽  
Alexey Povolotskiy ◽  
Evgenii Borisov ◽  
...  
Keyword(s):  
Density Functional ◽  
Quantum Mechanical ◽  
Theoretical Studies ◽  
Vibrational States ◽  
Mechanical Approach ◽  
Vibrational Spectroscopies ◽  
Quantum Mechanical Approach ◽  
Dft Modelling ◽  
Identification And Characterization

This paper discusses the applicability of optical and vibrational spectroscopies for the identification and characterization of the T-2 mycotoxin. Vibrational states and electronic structure of the T-2 toxin molecules are simulated using a density-functional quantum-mechanical approach. A numerical experiment aimed at comparing the predicted structural, vibrational and electronic properties of the T-2 toxin with analogous characteristics of the structurally similar 3-deacetylcalonectrin is performed, and the characteristic spectral features that can be used as fingerprints of the T-2 toxin are determined. It is shown that theoretical studies of the structure and spectroscopic features of trichothecene molecules facilitate the development of methods for the detection and characterization of the metabolites.

Quantitative Prediction of Aggregation‐Induced Emission: A Full Quantum Mechanical Approach to the Optical Spectra

2020 ◽  
Vol 132 (28) ◽  
pp. 11647-11652
Author(s):  
Wei Zhang ◽  
Jinfeng Liu ◽  
Xinsheng Jin ◽  
Xinggui Gu ◽  
Xiao Cheng Zeng ◽  
...  
Keyword(s):  
Optical Spectra ◽  
Quantitative Prediction ◽  
Quantum Mechanical ◽  
Aggregation Induced Emission ◽  
Mechanical Approach ◽  
Quantum Mechanical Approach ◽  
Full Quantum

Comment on: “On the standard quantum-mechanical approach to times of arrival”

2003 ◽  
Vol 313 (5-6) ◽  
pp. 498-501 ◽  
Author(s):  
I.L. Egusquiza ◽  
J.G. Muga ◽  
B. Navarro ◽  
A. Ruschhaupt
Keyword(s):  
Quantum Mechanical ◽  
Standard Quantum ◽  
Mechanical Approach ◽  
Quantum Mechanical Approach
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