Quantum chemical simulation of cytochrome P450 catalyzed aromatic oxidation: Metabolism, toxicity, and biodegradation of benzene derivatives

2007 ◽  
Vol 107 (13) ◽  
pp. 2454-2478 ◽  
Author(s):  
P. N. D'Yachkov ◽  
N. V. Kharchevnikova ◽  
A. V. Dmitriev ◽  
A. V. Kuznetsov ◽  
V. V. Poroikov
Keyword(s):  
Cytochrome P450 ◽  
Quantum Chemical ◽  
Benzene Derivatives ◽  
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

scholarly journals Влияние азотного допирования и механического напряжения на адсорбционную способность графдиена

2019 ◽  
Vol 61 (2) ◽  
pp. 405
Author(s):  
И.Ю. Долинский ◽  
К.С. Гришаков ◽  
В.С. Прудковский
Keyword(s):  
Mechanical Stress ◽  
Adsorption Capacity ◽  
Atomic Hydrogen ◽  
Quantum Chemical ◽  
Adsorption Properties ◽  
Quantum Chemical Simulation ◽  
Nitrogen Doped ◽  
Chemical Simulation ◽  
Mechanical Stretching

AbstractThe quantum chemical simulation of adsorption of atomic hydrogen on pristine and nitrogen-doped graphdienes has been performed. The preferential sites, adsorption on which is most energetically beneficial, are indicated. The nitrogen presence is shown to substantially increase the adsorption capacity of the sheet. A capacity of the nitrogen-doped graphdiene to be reversibly stretched by 4% under action of external mechanical stress is demonstrated. A mechanical stretching is found to enable the control of the adsorption properties of pristine and also doped graphdienes.

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