scholarly journals First molecular electronic hyperpolarizability of series of π-conjugated oxazole dyes in solution: an experimental and theoretical study

RSC Advances ◽  
2019 ◽  
Vol 9 (45) ◽  
pp. 26476-26482 ◽  
Author(s):  
Luis M. G. Abegão ◽  
Ruben D. Fonseca ◽  
Francisco A. Santos ◽  
José J. Rodrigues ◽  
Kenji Kamada ◽  
...  
Keyword(s):  
Rayleigh Scattering ◽  
Theoretical Study ◽  
Molecular Electronic ◽  
First Time

In this work, we report for the first time, the experimental and theoretical first molecular electronic hyperpolarizability of eleven π-conjugated oxazoles compounds in toluene medium, by using the hyper-Rayleigh scattering (HRS) technique.

scholarly journals Theoretical study of the pyrolysis of β-1,4-xylan: a detailed investigation on unimolecular concerted reactions

2021 ◽  
Vol 23 (4) ◽  
pp. 2605-2621
Author(s):  
M. Goussougli ◽  
B. Sirjean ◽  
P.-A. Glaude ◽  
R. Fournet
Keyword(s):  
Thermal Decomposition ◽  
Theoretical Study ◽  
First Time

A theoretical study of the thermal decomposition of β-1,4-xylan, a model polymer of hemicelluloses, is proposed for the first time.

Theoretical study of temperature dependence and Rayleigh scattering properties of chloride hydration clusters

2014 ◽  
Vol 16 (36) ◽  
pp. 19241 ◽  
Author(s):  
Shuai Jiang ◽  
Teng Huang ◽  
Yi-Rong Liu ◽  
Kang-Ming Xu ◽  
Yang Zhang ◽  
...  
Keyword(s):  
Temperature Dependence ◽  
Rayleigh Scattering ◽  
Theoretical Study

scholarly journals Asymptotic Behavior of a Viscoelastic Fluid in a Closed Loop Thermosyphon: Physical Derivation, Asymptotic Analysis, and Numerical Experiments

2013 ◽  
Vol 2013 ◽  
pp. 1-20 ◽  
Author(s):  
Justine Yasappan ◽  
Ángela Jiménez-Casas ◽  
Mario Castro
Keyword(s):  
Asymptotic Behavior ◽  
Viscoelastic Fluid ◽  
Closed Loop ◽  
Theoretical Study ◽  
Equations Of Motion ◽  
Asymptotic Properties ◽  
Inertial Manifold ◽  
Thermal Gradients ◽  
External Temperature ◽  
First Time

Fluids subject to thermal gradients produce complex behaviors that arise from the competition with gravitational effects. Although such sort of systems have been widely studied in the literature for simple (Newtonian) fluids, the behavior of viscoelastic fluids has not been explored thus far. We present a theoretical study of the dynamics of a Maxwell viscoelastic fluid in a closed-loop thermosyphon. This sort of fluid presents elastic-like behavior and memory effects. We study the asymptotic properties of the fluid inside the thermosyphon and the exact equations of motion in the inertial manifold that characterizes the asymptotic behavior. We derive, for the first time, the mathematical derivations of the motion of a viscoelastic fluid in the interior of a closed-loop thermosyphon under the effects of natural convection and a given external temperature gradient.

Theoretical study of the Cl(2P) + SiH4 reaction: Global potential energy surface and product pair-correlated distributions. Comparison with experiment.

2021 ◽  
Author(s):  
J. Espinosa-Garcia ◽  
Jose Carlos Corchado
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Study ◽  
Title Reaction ◽  
Comparison With Experiment ◽  
Explicitly Correlated ◽  
High Level ◽  
First Time ◽  
Product Pair

For the theoretical study of the title reaction, an analytical full-dimensional potential energy surface named PES-2021 was developed for the first time, by fitting high-level explicitly-correlated ab initio data. This...

CHARACTERISTICS OF AGE-DEPENDENT CHANGES IN THE URINE'S PROTEOM COMPOSITION OF THE HEALTHY PERSONS (EXPERIMENTAL AND THEORETICAL STUDY)

2020 ◽  
pp. 735-740
Author(s):  
Л. Х. Пастушкова ◽  
Д. Н. Каширина ◽  
А. Г. Гончарова ◽  
Н. Б. Захарова ◽  
Е. С. Тийс ◽  
...  
Keyword(s):  
Signaling Pathway ◽  
Insulin Signaling ◽  
Defense Mechanisms ◽  
Theoretical Study ◽  
Clinical Manifestations ◽  
Age Dependent ◽  
First Time ◽  
Healthy Persons ◽  
Over Time

Впервые описаны белки, достоверно увеличивающиеся и уменьшающиеся в моче с возрастом в интервале 20-60 лет. Охарактеризованы комбинации белков, связанных с изменением иммунных процессов, нарушением реологии крови, в том числе риском коагулопатии, противоопухолевых защитных механизмов, инсулинового сигнального пути, с изменением характеристик клеточного деления и качества новообразованной ткани. Таким образом, возрастная динамика основных процессов запускает каскад реакций, проявляющихся в замыкании «патологических биохимических кругов», которые формируют предпосылки к развитию заболеваний и, с течением времени, клинические проявления. For the first time proteins are described, reliably increasing and decreasing in urine with age in the range of 20 to 60 years. The combinations of proteins associated with changes in immune processes, violation of blood reology, including the risk of coagulopathy, anticancer defense mechanisms, insulin signaling pathway, changes in cell characteristics are characterized division and quality of the newly formed fabric. Thus, the age dynamics of the main processes triggers a cascade of reactions manifested in the closure of «pathological biochemical circles» that form the prerequisites for the development of diseases and, over time, clinical manifestations.

An experimental and theoretical study of the kinetics of the reaction between 3-hydroxy-3-methyl-2-butanone and OH radicals

RSC Advances ◽  
2015 ◽  
Vol 5 (34) ◽  
pp. 26559-26568 ◽  
Author(s):  
Angappan Mano Priya ◽  
Gisèle El Dib ◽  
Lakshmipathi Senthilkumar ◽  
Chantal Sleiman ◽  
Alexandre Tomas ◽  
...  
Keyword(s):  
Rate Constants ◽  
Theoretical Study ◽  
Oh Radicals ◽  
First Time ◽  
Kinetics Of

Absolute experimental and theoretical rate constants are determined for the first time for the reaction of 3-hydroxy-3-methyl-2-butanone with OH as a function of temperature. The atmospheric implications are discussed.

scholarly journals Simultaneous Detection of Dopamine and Serotonin—A Comparative Experimental and Theoretical Study of Neurotransmitter Interactions

Biosensors ◽  
2018 ◽  
Vol 9 (1) ◽  
pp. 3 ◽  
Author(s):  
Felicia Manciu ◽  
Marian Manciu ◽  
John Ciubuc ◽  
Emma Sundin ◽  
Katia Ochoa ◽  
...  
Keyword(s):  
Experimental Study ◽  
Theoretical Study ◽  
Simultaneous Detection ◽  
Pharmaceutical Research ◽  
Label Free ◽  
Neural Processes ◽  
Experimental Approaches ◽  
Biological Relationship ◽  
First Time ◽  
Accurate Quantification

With the goal of accurately detecting and quantifying the amounts of dopamine (DA) and serotonin (5-HT) in mixtures of these neurotransmitters without using any labelling, we present a detailed, comparative computational and Raman experimental study. Although discrimination between these two analytes is achievable in such mixtures for concentrations in the millimolar range, their accurate quantification remains unattainable. As shown for the first time in this work, the formation of a new composite resulting from their interactions with each other is the main reason for this lack of quantification. While this new hydrogen-bonded complex further complicates potential analyte discrimination and quantification at concentrations characteristic of physiological levels (i.e., nanomolar concentrations), it can also open new avenues for its use in drug delivery and pharmaceutical research. This remark is based not only on chemical interactions analyzed here from both theoretical and experimental approaches, but also on biological relationship, with consideration of both functional and neural proximity perspectives. Thus, this research constitutes an important contribution toward better understanding of neural processes, as well as toward possible future development of label-free biosensors.

scholarly journals Radiation forces study of a Laguerre Gaussian beam type TEM∗01 on a dielectric sphere in the Rayleigh scattering regime

DYNA ◽  
2019 ◽  
Vol 86 (210) ◽  
pp. 187-193
Author(s):  
Darby Paez Amaya ◽  
Martha Lucía Molina Prado ◽  
Néstor Alonso Arias Hernández
Keyword(s):  
Rayleigh Scattering ◽  
Theoretical Study ◽  
Optical Tweezer ◽  
Phenomenological Analysis ◽  
Dielectric Sphere ◽  
Radiation Forces ◽  
Linearly Polarized ◽  
Beam Type ◽  
High Level ◽  
Mode Tem

From the invention of the Optical Tweezer (OT) in 1986, these devices have been considered as high-level tools for research in the areas such as biology and microbiology. A theoretical study obtaining equations for gradient and scattering forces that exert an OT when the illumination beam is a doughnut-shaped mode TEM∗01 linearly polarized is realized. This work focuses on the behavior of radiation forces on a dielectric sphere in the Rayleigh regime. In order to facilitate the phenomenological analysis of the behavior of the radiation forces a graphical user interface is created.

High-performance liquid chromatography associated with resonance Rayleigh scattering spectral study of the interactions of palladium(ii)–antimigraine chelates with Erythrosin B and their analytical applications

2020 ◽  
Vol 44 (7) ◽  
pp. 3078-3086
Author(s):  
Shiyu Li ◽  
Zhongying Zhang ◽  
Jingdong Peng ◽  
Xiang Wang ◽  
Dengying Long ◽  
...  
Keyword(s):  
High Performance Liquid Chromatography ◽  
Liquid Chromatography ◽  
High Performance ◽  
Rayleigh Scattering ◽  
Resonance Rayleigh Scattering ◽  
Selective Detection ◽  
Detection Technology ◽  
Highly Sensitive ◽  
Scattering Spectra ◽  
First Time

For the first time, a highly sensitive and selective detection technology of high-performance liquid chromatography associated with resonance Rayleigh scattering spectra (HPLC-RRS) is applied to analyze migraine drugs including zolmitriptan (ZON) and rizatriptan (RIN).

scholarly journals PbII-catalyzed transformation of aromatic nitriles to heptanitrogen anions via sodium azide: a combined experimental and theoretical study

RSC Advances ◽  
2018 ◽  
Vol 8 (70) ◽  
pp. 39929-39936 ◽  
Author(s):  
Rong-Yi Huang ◽  
Chao Zhang ◽  
Da Yan ◽  
Zhi Xiong ◽  
Heng Xu ◽  
...  
Keyword(s):  
Sodium Azide ◽  
Theoretical Study ◽  
Aromatic Nitriles ◽  
A Chain ◽  
First Time

Heptanitrogen anion: a chain of seven nitrogen atoms stabilized in a MOF has been isolated for the first time.

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