scholarly journals Comprehensive study on the degradation of ochratoxin A in water by spectroscopic techniques and DFT calculations

RSC Advances ◽  
2019 ◽  
Vol 9 (34) ◽  
pp. 19844-19854 ◽  
Author(s):  
Iris Cagnasso ◽  
Glauco Tonachini ◽  
Silvia Berto ◽  
Agnese Giacomino ◽  
Luisa Mandrile ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Ochratoxin A ◽  
Lactone Ring ◽  
Degradation Process ◽  
Spectroscopic Techniques ◽  
Comprehensive Study

The OTA degradation process becomes irreversible only if, following hydrolyzation of the lactone ring, the molecule fragments.

Correlation between Materials, Design and Clinical Issues in the Case of Associated Use of Different Stainless Steels as Implant Materials

2013 ◽  
Vol 583 ◽  
pp. 41-44 ◽  
Author(s):  
Razvan Ionescu ◽  
Mihai Mardare ◽  
Aurel Dorobantu ◽  
Stefan Vermesan ◽  
Elena Marinescu ◽  
...  
Keyword(s):  
Stainless Steel ◽  
Human Body ◽  
Stainless Steels ◽  
Adverse Reactions ◽  
Degradation Process ◽  
Tissue Response ◽  
Main Motivation ◽  
Metallic Implants ◽  
Microscopy Techniques ◽  
Comprehensive Study

Metallic implants for ostheosynthesis are used for temporary replacement of the the original functions and to accelerate the bone consolidation after fracture. Stainless steel is frequently used for bone fracture fixation in spite of its sensitivity to corrosion in aggressive environments such as human body 1. This study is focused on the effect of associated use of various metallic implants for osteosynthesis and the occurrence of local adverse reactions as a tissue response. Once the degradation process occurs metal ions are released and are held responsible for these undesirable effects. This was the main motivation of starting a comprehensive study which involved the clinical data of patients who underwent such surgery, analysis of tissues around the implants and also investigation of metallic explants through microscopy techniques.

scholarly journals Syntheses of epoxides, and structural analysis of ( E ) N -hexyl-3-( trans -3-methyloxiran-2-yl)prop-2-enamide by spectroscopic techniques and DFT calculations

2018 ◽  
Vol 1165 ◽  
pp. 312-317 ◽  
Author(s):  
Alex R. Aguiar ◽  
Elson S. Alvarenga ◽  
Ramon P. Oliveira ◽  
Vania Maria T. Carneiro ◽  
Luciano G. Moura
Keyword(s):  
Structural Analysis ◽  
Dft Calculations ◽  
Spectroscopic Techniques

scholarly journals Pyrazolylmethylenepyrimidinetrione: Synthesis, Characterization and DFT Analysis

2019 ◽  
Vol 9 (1S3) ◽  
pp. 289-295
Keyword(s):  
Dft Calculations ◽  
Electrostatic Potential ◽  
Barbituric Acid ◽  
Chemical Entity ◽  
Molecular Properties ◽  
The Other ◽  
Spectroscopic Techniques ◽  
B3lyp Method ◽  
Nlo Materials

A barbituric acid tailored pyrazole chemical entity 1f was synthesized and characterized utilizing analytical and various spectroscopic techniques. Further the molecular properties of the molecule such as optimized structure, FMO analysis, electrostatic potential, Mulliken charges, and NLO characteristics were determined by subjecting 1f in to DFT calculations employing B3LYP method. The outcome imply that the target could be served in one direction as biologically important molecule/intermediate and the other direction as NLO material / an intermediate to construct better NLO materials.

Understanding the effect of solvent polarity on the polymorphism of octadecanoic acid through spectroscopic techniques and DFT calculations

CrystEngComm ◽  
2019 ◽  
Vol 21 (2) ◽  
pp. 297-309 ◽  
Author(s):  
Luiz F. Lobato Silva ◽  
Waldomiro Paschoal ◽  
Gardênia S. Pinheiro ◽  
José G. da Silva Filho ◽  
Paulo T. C. Freire ◽  
...  
Keyword(s):  
Organic Solvent ◽  
Stearic Acid ◽  
Dft Calculations ◽  
Solvent Polarity ◽  
Spectroscopic Techniques ◽  
Octadecanoic Acid ◽  
Effect Of Solvent

In this work, the polymorphism of octadecanoic acid (C18H36O2, stearic acid) was studied as a function of organic solvent polarity.

scholarly journals A comprehensive study of current-crowding effect in high power vertical AlInGaN LEDs under high pulsed current

2021 ◽  
Vol 2086 (1) ◽  
pp. 012084
Author(s):  
A E Ivanov ◽  
A V Aladov ◽  
N Atalnishnikh ◽  
A E Chernyakov ◽  
A L Zakgeim
Keyword(s):  
High Power ◽  
Operating Mode ◽  
Degradation Process ◽  
Current Crowding ◽  
Crowding Effect ◽  
Accelerated Degradation ◽  
High Pulse ◽  
High Pulsed Current ◽  
High Range ◽  
Comprehensive Study

Abstract The goal of the study is examination of current-crowding effect in high power AlInGaN LEDs. This effect was presented by mapping of EL (electroluminescence) near filed under high pulse current. LED chip of vertical design was study in high range of current (10−9 ÷ 70A). This operating mode of LEDs are interesting for different applications, such as pumping lasers, VLC and LiFi, as well as for investigation accelerated degradation process of LEDs.

scholarly journals Biological properties and conformational studies of amphiphilic Pd(II) and Ni(II) complexes bearing functionalized aroylaminocarbo-N-thioylpyrrolinate units

2021 ◽  
Vol 17 ◽  
pp. 2812-2821
Author(s):  
Samet Poyraz ◽  
Samet Belveren ◽  
Sabriye Aydınoğlu ◽  
Mahmut Ulger ◽  
Abel de Cózar ◽  
...  
Keyword(s):  
Antifungal Activity ◽  
Dft Calculations ◽  
Biological Properties ◽  
Experimental Results ◽  
Spectroscopic Techniques ◽  
Antituberculosis Activity ◽  
Conformational Studies ◽  
E Coli

A series of novel palladium(II) and nickel(II) complexes of multifunctionalized aroylaminocarbo-N-thioylpyrrolinates were synthesized and characterized by analytical and spectroscopic techniques. The biological properties of the freshly prepared compounds were screened against S. aureus, B. subtilis, A. hydrophila, E. coli, and A. baumannii bacteria and antituberculosis activity against M. tuberculosis H37Rv strains. Also, the antifungal activity was studied against C. albicans, C. tropicalis, and C. glabrata standard strains. A deep conformational survey was monitored using DFT calculations with the aim to explain the importance of the final conformation in the biological experimental results.

Thermodynamic description of Tc(iv) solubility and carbonate complexation in alkaline NaHCO3–Na2CO3–NaCl systems

2018 ◽  
Vol 47 (12) ◽  
pp. 4377-4392 ◽  
Author(s):  
A. Baumann ◽  
E. Yalçıntaş ◽  
X. Gaona ◽  
R. Polly ◽  
K. Dardenne ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Thermodynamic Model ◽  
Thermodynamic Description ◽  
Spectroscopic Techniques ◽  
Carbonate Solutions ◽  
Carbonate Complexation ◽  
Alkaline Carbonate

A comprehensive thermodynamic model is derived for the system Tc4+–Na+–Cl−–OH−–HCO3−–CO32−–H2O(l) based upon solubility experiments in alkaline carbonate solutions, advanced spectroscopic techniques and DFT calculations.

A Comprehensive Study on the Reductive Amination of 5‐Hydroxymethylfurfural into 2,5‐Bisaminomethylfuran over Raney Ni Through DFT Calculations

ChemCatChem ◽  
2019 ◽  
Vol 11 (11) ◽  
pp. 2649-2656 ◽  
Author(s):  
Kuo Zhou ◽  
Haiyan Liu ◽  
Huimin Shu ◽  
Shuwen Xiao ◽  
Dechao Guo ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Reductive Amination ◽  
Raney Ni ◽  
Comprehensive Study
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