Nanostructured Palladacycle and its Decorated Ag-NP Composite: Synthesis, Morphological Aspects, Characterization, Quantum Chemical Calculation and Antimicrobial Activity

2021 ◽  
Author(s):  
N. F. Alotaibi ◽  
I. H. Alsohaimi ◽  
A. M. Hassan ◽  
Modather. F. Hussein ◽  
Ahmed E. Taha ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Calculation ◽  
Morphological Aspects ◽  
Composite Synthesis

Application of QSAR Analysis and Different Quantum Chemical Calculation Methods in Activity Evaluation of Selected Fluoroquinolones

2018 ◽  
Vol 21 (7) ◽  
pp. 468-475 ◽  
Author(s):  
Piotr Kawczak ◽  
Leszek Bober ◽  
Tomasz Bączek
Keyword(s):  
Antimicrobial Activity ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Molecular Descriptors ◽  
Chemical Calculation ◽  
Microbiological Activity ◽  
Calculation Methods ◽  
Activity Data ◽  
Qsar Analysis ◽  
Empirical Level

Background: A set of antibiotic fluoroquinolones with confirmed antimicrobial activity were analyzed with the use of two types of quantum chemical calculation methods and quantitative structure-activity relationships (QSAR). Objective: The purpose of this study was to demonstrate the common and differentiating characteristics of the above-mentioned chemical compounds alike physicochemically as well as pharmacologically based on the quantum chemical calculations and microbiological activity data. Methods: During the study PCA and MLR analysis were performed, as the types of proposed chemometric approach. The semi-empirical level of in silico molecular modeling was performed for calculations of molecular descriptors. Results: QSAR models were proposed based on chosen descriptors. The relationship between the structure and microbiological activity and physicochemical parameters data was able to class and describe them with the use of statistically significant molecular descriptors. Conclusion: The applied chemometric approaches revealed the influential features of tested structures responsible for the antimicrobial activity of analyzed compounds.

Examination on Permittivity Estimation of Hydrocarbon-based Thermosetting Resin based on Quantum Chemical Calculation

2017 ◽  
Vol 137 (11) ◽  
pp. 626-631 ◽  
Author(s):  
Yuki Fuchi ◽  
Ryota Nakasako ◽  
Masahiro Kozako ◽  
Masayuki Hikita ◽  
Nobuhito Kamei
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Calculation ◽  
Thermosetting Resin

Effect of temperature on chiroptical and conformational properties of acyclic ketoses

1980 ◽  
Vol 45 (2) ◽  
pp. 475-481
Author(s):  
Slavomír Bystrický ◽  
Tibor Sticzay ◽  
Igor Tvaroška
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Conformational Mobility ◽  
Effect Of Temperature ◽  
Chemical Calculation ◽  
Cd Spectra ◽  
Conformational Properties ◽  
Temperature Dependences

Conformational mobility of tetruloses, 2-pentuloses, D-3-pentulose and 4-deoxy-L-pentulose was studied by measuring temperature dependences of CD spectra in the region +40°C to -140°C in a methanol-ethanol (1:4) mixture. The changes in spectra reflect the population of rotamers around bonds to the carbonyl chromophore. The most stable conformers were determined by PCILO quantum chemical calculation.

scholarly journals Preamble from the Guest Editor of Special Issue “DFT Quantum-Chemical Calculation of Metal Clusters”

Molecules ◽  
2021 ◽  
Vol 26 (2) ◽  
pp. 442
Author(s):  
Oleg V. Mikhailov
Keyword(s):  
Guest Editor ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Structure ◽  
Metal Clusters ◽  
Chemical Calculation ◽  
Special Issue

As known, the concept of “cluster” is collective and includes substances that are quite diverse in composition and chemical structure [...]

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