scholarly journals Взаимодействие alpha-частиц keV-энергий с молекулами глицил-лейцина

2021 ◽  
Vol 47 (12) ◽  
pp. 23
Author(s):  
А.А. Басалаев ◽  
А.Г. Бузыкин ◽  
В.В. Кузьмичев ◽  
М.Н. Панов ◽  
А.В. Петров ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Cross Sections ◽  
Density Functional ◽  
Molecular Ions ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Singly Charged ◽  
Doubly Charged ◽  
First Time ◽  
Fragmentation Processes

Radiation damage to isolated glycyl-leucine (C8H16N2O3) molecules caused by interaction with He2+ ions was studied. For the first time, the relative cross sections of the main processes of changes in the charge state of the collision partners and the relative cross sections of the fragmentation processes of singly and doubly charged molecular ions formed during single collisions of glycyl-leucine molecules with ions have been obtained. The optimized geometry of the molecule and singly charged glycyl-leucine ion was calculated using the density functional theory (DFT).

Ionization of 4,4′-Bis(Phenylethynyl)-Anthracene by Electron Impact

2009 ◽  
Vol 15 (5) ◽  
pp. 563-570 ◽  
Author(s):  
Alexander V. Kukhta ◽  
Iryna N. Kukhta ◽  
Anatoly N. Zavilopulo ◽  
Anna S. Agafonova ◽  
Otto B. Shpenik
Keyword(s):  
Density Functional Theory ◽  
Cross Section ◽  
Density Functional ◽  
Molecular Beams ◽  
Threshold Region ◽  
Functional Theory ◽  
Relative Cross Section ◽  
The Density Functional Theory ◽  
First Time ◽  
Made In

Ionization of a 4,4′-bis(phenylethynyl)anthracene (C30H18, BPEA) molecule is studied for the first time at different energies of bombarding electrons in crossed electron and molecular beams. The relative cross-section of single ionization of a BPEA molecule in the energy range of 5–55 eV is measured. The ionization potential, Ei = 7.62 ± 0.2 eV, is determined using the threshold region of C30H18+ ion yield energy dependence. A scheme of the BPEA molecule fragmentation is proposed. Experimental results are in reasonable accordance with calculations made in the framework of the density functional theory.

TDDFT APPROACH TO PHOTOABSORPTION IN EVEN-EVEN NUCLEI

2009 ◽  
Vol 24 (11) ◽  
pp. 2159-2167
Author(s):  
TAKASHI NAKATSUKASA ◽  
TSUNENORI INAKURA ◽  
KAZUHIRO YABANA
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Cross Sections ◽  
Density Functional ◽  
Real Space ◽  
Time Dependent ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Basic Features ◽  
Dependent Density

We describe the principle of the time-dependent density-functional theory (TDDFT), as well as that of the density functional theory for a localized density and for a deformed density profile. The real-time real-space TDDFT is utilized to calculate photoabsorption cross sections for even-even nuclei. Results for prolate and oblate nuclei, 24 Mg and 28 Si , reproduce basic features of experimental data.

scholarly journals Electron-phonon interaction in In-induced √7 ×√3 structures on Si(111) from first-principles

2021 ◽  
Author(s):  
I. Yu. Sklyadneva ◽  
Rolf Heid ◽  
Pedro Miguel Echenique ◽  
Evgueni Chulkov
Keyword(s):  
Density Functional Theory ◽  
Double Layer ◽  
First Principles ◽  
Linear Response ◽  
Density Functional ◽  
Single Layer ◽  
Phonon Interaction ◽  
Functional Theory ◽  
Electron Phonon Interaction ◽  
The Density Functional Theory

Electron-phonon interaction in the Si(111)-supported rectangular √(7 ) ×√3 phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer √(7 ) ×√3 structures, it...

scholarly journals Study on the interaction between catechin and cholesterol by the density functional theory

2020 ◽  
Vol 18 (1) ◽  
pp. 357-368
Author(s):  
Kaiwen Zheng ◽  
Kai Guo ◽  
Jing Xu ◽  
Wei Liu ◽  
Junlang Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Charge Transfer ◽  
Density Functional ◽  
Antioxidant Properties ◽  
Micelle Formation ◽  
Aromatic Rings ◽  
Hydrogen Bond Interaction ◽  
Functional Theory ◽  
The Density Functional Theory

AbstractCatechin – a natural polyphenol substance – has excellent antioxidant properties for the treatment of diseases, especially for cholesterol lowering. Catechin can reduce cholesterol content in micelles by forming insoluble precipitation with cholesterol, thereby reducing the absorption of cholesterol in the intestine. In this study, to better understand the molecular mechanism of catechin and cholesterol, we studied the interaction between typical catechins and cholesterol by the density functional theory. Results show that the adsorption energies between the four catechins and cholesterol are obviously stronger than that of cholesterol themselves, indicating that catechin has an advantage in reducing cholesterol micelle formation. Moreover, it is found that the molecular interactions of the complexes are mainly due to charge transfer of the aromatic rings of the catechins as well as the hydrogen bond interactions. Unlike the intuitive understanding of a complex formed by hydrogen bond interaction, which is positively correlated with the number of hydrogen bonds, the most stable complexes (epicatechin–cholesterol or epigallocatechin–cholesterol) have only one but stronger hydrogen bond, due to charge transfer of the aromatic rings of catechins.

A trinuclear chromium(III) chlorocarbyne

2021 ◽  
Author(s):  
Takashi Kurogi ◽  
Keiichi Irifune ◽  
Takahiro Enoki ◽  
Kazuhiko Takai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Terminal Alkynes ◽  
Functional Theory ◽  
The Density Functional Theory

Reduction of CCl4 by CrCl2 in THF afforded a trinuclear chromium(III) carbyne [CrCl(thf)2)]3(μ3-CCl)(μ-Cl)3. The chlorocarbyne complex reacted with aldehydes to afford chloroallylic alcohols and terminal alkynes. The density functional theory...

Boron nitride zigzag nanoribbons: optimal thermoelectric systems

2015 ◽  
Vol 17 (34) ◽  
pp. 22448-22454 ◽  
Author(s):  
K. Zberecki ◽  
R. Swirkowicz ◽  
J. Barnaś
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Density Functional ◽  
Thermoelectric Effects ◽  
Functional Theory ◽  
Thermoelectric Systems ◽  
The Density Functional Theory ◽  
Boron Nitride Nanoribbons

Conventional and spin related thermoelectric effects in zigzag boron nitride nanoribbons are studied theoretically within the Density Functional Theory (DFT) approach.

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