Zobrazeno 1 - 10
of 300
pro vyhledávání: '"Leszczynski"'
Publikováno v:
Structural Chemistry; Aug2024, Vol. 35 Issue 4, p1059-1073, 15p
Autor:
Turchi, Patrice E. A., Ivashchenko, Volodymyr I., Shevchenko, V. I., Gorb, Leonid, Leszczynski, Jerzy, Perron, Aurélien
Publikováno v:
Applied Sciences (2076-3417); Dec2023, Vol. 13 Issue 23, p12669, 24p
Publikováno v:
The Journal of Physical Chemistry A. 125:8159-8167
The CO/CO2 conversion mechanism on the calcium ferrite (CFO) surface in chemical looping was explored by a computational study using the density functional theory approach. The CFO catalytic reaction pathway of 2CO + O2 → 2CO2 conversion has been e
Publikováno v:
Journal of Structural Chemistry. 62:938-946
A combined experimental and theoretical study on a new complex [NiL(NCS)], derived from the Schiff base ligand HL, (E)-2-methoxy-6-(((pyridin-2-ylmethyl)imino)methyl)phenol is described herein. X-ray structure reveals that metal center of the complex
Publikováno v:
Structural Chemistry. 32:655-665
Quantum chemical computations using both density functional theory and coupled-cluster theory methods, in conjunction with a polarizable continuum model for treatment of structures in solution, were carried out on a series of small water anions [(H2O
Akademický článek
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Autor:
Dmytro M. Hovorun, Anastasiia Golius, Roman I. Zubatyuk, Leonid Gorb, Tetiana Zubatiuk, Alexey Nyporko, Anatolii Pekh, Mykola M. Ilchenko, Jerzy Leszczynski, Igor Dubey
Publikováno v:
The Journal of Physical Chemistry B. 124:9343-9353
We report a comprehensive quantum-chemical study on d(A)5·d(T)5 and d(G)5·d(C)5 DNA mini-helixes and the Dickerson dodecamer d[CGCGAATTCGCG]. The research was performed to model the evolution of the spatial structure of d(A)5·d(T)5 and d(G)5 d(C)5
Publikováno v:
The Journal of Physical Chemistry C. 124:20931-20941
Tri-coordinated Fe single sites on the (111)n surface of γ-alumina have been investigated by the carefully calibrated density functional methods (M12-L/SV) using periodic boundary conditions. For a...
Publikováno v:
Environmental science and pollution research international. 29(45)
To obtain more insight into the mechanisms of the decomposition of energetic compounds, we performed a computational study of the interaction of Fe
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