scholarly journals Density functional approach to finite temperature nuclear properties and the role of a momentum dependent isovector interaction

2009 ◽  
Vol 79 (4) ◽  
Author(s):  
S. J. Lee ◽  
A. Z. Mekjian
Keyword(s):  
Finite Temperature ◽  
Density Functional ◽  
Functional Approach

The role of fluid wall association on adsorption of chain molecules at functionalized surfaces: A density functional approach

2006 ◽  
Vol 124 (16) ◽  
pp. 164703 ◽  
Author(s):  
R. Tscheliessnig ◽  
W. Billes ◽  
J. Fischer ◽  
S. Sokołowski ◽  
O. Pizio
Keyword(s):  
Density Functional ◽  
Functional Approach ◽  
Chain Molecules ◽  
Functionalized Surfaces

THE ROLE OF COMMUNICATIVE AND FUNCTIONAL APPROACH IN THE TRANSLATION OF SCIENTIFIC AND TECHNICAL LITERATURE (Ukrainian — German discourse)

2019 ◽  
Vol 26 (27) ◽  
pp. 68-74
Author(s):  
Svitlana Gruschko
Keyword(s):  
Key Words ◽  
Information Exchange ◽  
Functional Approach ◽  
Communication Structure ◽  
Technical Literature ◽  
Translation Strategy ◽  
Purposeful Activity

The article investigates the role of communicative-functional approach in the translation of scientific and technical literature, when the translation itself is seen as a tool to accomplish purposeful activity of communicators, representatives of different interlingual groups. In practical terms, the difficulties of translating scientific and technical texts are due to the peculiarities of scientific style, insufficient understanding of the terminology of a particular field of knowledge, which complicates the choice of adequate translation solutions. In this context, an important role is played by the translation strategy, where the communicativefunctional approach dominates. The translation is implicitly included in the communication structure between the author and the recipient. The relevance of the article is determined by the necessity of studying the problems of scientific and technical literature translation, taking into account the current realities of interlanguage information exchange. Key words: communicative-functional approach, interlingual communication, translation, structure

The Nature of S-N Bonding in Sulfonamides and Related Compounds: Insights into π-Bonding Contributions from Sulfur K-Edge XAS

2020 ◽  
Author(s):  
Tulin Okbinoglu ◽  
Pierre Kennepohl
Keyword(s):  
Density Functional ◽  
Chemical Properties ◽  
Functional Theory ◽  
Rotational Barriers ◽  
Td Dft ◽  
Nitrogen Bonds ◽  
X Ray Absorption ◽  
Related Compounds ◽  
And Chemical Properties

Molecules containing sulfur-nitrogen bonds, like sulfonamides, have long been of interest due to their many uses and chemical properties. Understanding the factors that cause sulfonamide reactivity is important, yet their continues to be controversy regarding the relevance of S-N π bonding in describing these species. In this paper, we use sulfur K-edge x-ray absorption spectroscopy (XAS) in conjunction with density functional theory (DFT) to explore the role of S<sub>3p</sub> contributions to π-bonding in sulfonamides, sulfinamides and sulfenamides. We explore the nature of electron distribution of the sulfur atom and its nearest neighbors and extend the scope to explore the effects on rotational barriers along the sulfur-nitrogen axis. The experimental XAS data together with TD-DFT calculations confirm that sulfonamides, and the other sulfinated amides in this series, have essentially no S-N π bonding involving S<sub>3p</sub> contributions and that electron repulsion and is the dominant force that affect rotational barriers.

Isolation of Natural Compounds from Syzygium densiflorum Fruits and Exploring its Chemical Property, Therapeutic Role in Diabetic Management

2020 ◽  
Vol 10 (2) ◽  
pp. 168-176
Author(s):  
Krishnasamy Gopinath ◽  
Nagarajan Subbiah ◽  
Muthusamy Karthikeyan
Keyword(s):  
Density Functional ◽  
Chemical Reactivity ◽  
Natural Compounds ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Computational Studies ◽  
Therapeutic Role ◽  
Relationship Analysis ◽  
Structure Activity

Background: Syzygium densiflorum Wall. ex Wight & Arn (Myrtaceae) has been traditionally used by the local tribes of the Nilgiris, Tamil Nadu, India, for the treatment of diabetes. Objective: This study aimed to isolate the major phytoconstituents from the S. densiflorum fruits and to perform computational studies for chemical reactivity and biological activity of the isolated compound. Materials and Methods: Two different compounds were isolated from ethanolic extract of S. densiflorum fruits and purified using HPLC. The structures of the compounds were elucidated on the basis of their 1H NMR, 13C NMR, 1H-1H COSY, HMBC, HRESIMS, and FT-IR data. Further, the chemical reactivity of the compounds was analyzed by density functional theory calculations and its therapeutic role in diabetic management was examined by comparing the structure of isolated compounds with previously reported bioactive compounds. Results: Of the two compounds ((6,6 & 1-kestopentaose (1) and 6-(hydroxymethyl)-3-[3,4,5- trihydroxy- 6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxane-2,4,5-triol)(2)). β-glucosidase, β-galactosidase, α-glucosidase and β-amylase inhibition activity of the compounds were predicted by structure activity relationship. Conclusion: Structure-activity relationship analysis was performed to predict the therapeutic role of isolated compounds. These computational studies may be performed to minimize the efforts to determine the therapeutic role of natural compounds.

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