Quantum-chemical simulation of the influence of defects on the infrared spectrum and the electronic structure of a-Se

2003 ◽  
Vol 37 (5) ◽  
pp. 598-603 ◽  
Author(s):  
A. S. Zyubin ◽  
F. V. Grigor’ev ◽  
S. A. Dembovskii
Keyword(s):  
Electronic Structure ◽  
Infrared Spectrum ◽  
Quantum Chemical ◽  
Quantum Chemical Simulation ◽  
Chemical Simulation

scholarly journals PROSPECTS FOR CREATING RADON CONTAINING AGENTS IN RADIONUCLIDE THERAPY

2021 ◽  
Vol 93 (3) ◽  
pp. 64-72
Author(s):  
E. A. Dikusar ◽  
A.L. Pushkarchuk ◽  
T.V. Bezyazychnaya ◽  
E.A. Akishina ◽  
A.G. Soldatov ◽  
...  
Keyword(s):  
Amino Acids ◽  
Electronic Structure ◽  
Quantum Chemical ◽  
Radionuclide Therapy ◽  
Heterocyclic Compounds ◽  
The Body ◽  
Quantum Chemical Simulation ◽  
Nucleic Bases ◽  
Oncological Diseases ◽  
Chemical Simulation

One of the methods for treating oncological diseases is application of short-lived radionuclides. Existing risks of intoxication and radioactive contamination can be eliminated by introduction of a short-lived radon isotope into a hard strong fullerene coat. To increase the effectiveness of these drugs it is promising to introduce structural fragments of amino acids, peptides, steroid hormones, nucleic bases or heterocyclic compounds being able to accumulate exactly in tumoral but not in healthy tissues of the body. The article presents data on quantum-chemical simulation of electronic structure and thermodynamic stability of fullerenol radon-containing agents of radionuclide therapy on the example of a model cortisonefullerenol bioconjugate.

Quantum chemical simulation of the electronic structure and chemical bonding in (6,6), (11,11) and (20,0)-like metal-boron nanotubes

2003 ◽  
Vol 625 (1-3) ◽  
pp. 9-16 ◽  
Author(s):  
V.V. Ivanovskaya ◽  
A.N. Enjashin ◽  
A.A. Sofronov ◽  
Yu.N. Makurin ◽  
N.I. Medvedeva ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Chemical Bonding ◽  
Quantum Chemical ◽  
Quantum Chemical Simulation ◽  
Chemical Simulation

Kinetic resolution of racemic 6-substituted 1,2,3,4-tetrahydroquinaldines with chiral acyl chlorides. Experiment and quantum chemical simulation

2021 ◽  
Vol 70 (5) ◽  
pp. 890-899
Author(s):  
E. N. Chulakov ◽  
M. A. Korolyova ◽  
L. Sh. Sadretdinova ◽  
A. A. Tumashov ◽  
M. I. Kodess ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Kinetic Resolution ◽  
Quantum Chemical Simulation ◽  
Acyl Chlorides ◽  
Chemical Simulation

Quantum-chemical simulation of unit process for the oxidation reactions of ethylene and its derivatives invoving 1O2 (1Δg)

2016 ◽  
Vol 61 (10) ◽  
pp. 1257-1261 ◽  
Author(s):  
N. N. Breslavskaya ◽  
S. P. Dolin ◽  
A. A. Markov ◽  
T. Yu. Mikhailova ◽  
N. I. Moiseeva ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Simulation ◽  
Oxidation Reactions ◽  
Unit Process ◽  
Chemical Simulation
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