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61.
For larger molecules, the computational demands of configuration selective vibrational configuration interaction theory (cs-VCI) are usually dominated by the configuration selection process, which commonly is based on second order vibrational Møller-Plesset perturbation (VMP2) theory. Here we present two techniques, which lead to substantial accelerations of such calculations while retaining the desired high accuracy of the final results. The first one introduces the concept of configuration classes, which allows for a highly efficient exploitation of the analogs of the Slater-Condon rules in vibrational structure calculations with large correlation spaces. The second approach uses a VMP2 like vector for augmenting the targeted vibrational wavefunction within the selection of configurations and thus avoids any intermediate diagonalization steps. The underlying theory is outlined and benchmark calculations are provided for highly correlated vibrational states of several molecules. 相似文献
62.
Geir Bjrklund Amin Gasmi Larysa Lenchyk Mariia Shanaida Saba Zafar Pavan Kumar Mujawdiya Roman Lysiuk Halyna Antonyak Sadaf Noor Muhammad Akram Kateryna Smetanina Salva Piscopo Taras Upyr Massimiliano Peana 《Molecules (Basel, Switzerland)》2022,27(21)
The current review provides an up-to-date analysis of scientific data on astaxanthin (ASX) sources and experimental studies on its health benefits as a potent antioxidant in the aging process. ASX is a liposoluble carotenoid nutrient and reddish-orange pigment, naturally synthesized by numerous microalgae, yeasts, and bacteria as secondary metabolites. Provides a reddish hue to redfish and shellfish flesh that feed on ASX-producing microorganisms. The microalga Haematococcus pluvialis is the most important source for its industrial bioproduction. Due to its strong antioxidant properties, numerous investigations reported that natural ASX is a more significant antioxidant agent than other antioxidants, such as vitamin C, vitamin E, and β-carotene. Furthermore, several data show that ASX possesses important nutraceutical applications and health benefits, especially in healthy aging processes. However, further studies are needed for a deeper understanding of the potential mechanisms through which ASX could lead to its effective role in the healthy aging process, such as supporting brain health and skin homeostasis. This review highlights the current investigations on the effective role of ASX in oxidative stress, aging mechanisms, skin physiology, and central nervous system functioning, and shows the potential clinical implications related to its consumption. 相似文献
63.
Benjamín Mallada Qifan Chen Dr. Taras Chutora Dr. Ana Sánchez-Grande Dr. Borja Cirera Dr. José Santos Prof. Nazario Martín Dr. David Ecija Dr. Pavel Jelínek Dr. Bruno de la Torre 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(48):e202200944
Atomic scale defects significantly affect the mechanical, electronic, and optical properties of π-conjugated polymers. Here, isolated atomic-scale defects are deliberately introduced into a prototypical anthracene-ethynylene π-conjugated polymer, and its local density of states is carefully examined on the atomic scale to show how individual defects modify the inherent electronic and magnetic properties of this one-dimensional systems. Scanning tunneling and atomic force microscopy experiments, supplemented with density functional theory calculations, reveal the existence of a sharp electronic resonance at the Fermi energy around certain defects, which is associated with the formation of a local magnetic moment accompanied by substantial mitigation of the mobility of charge carriers. While defects in traditionally synthesized polymers lead to arbitrary conformations, the presented results clearly reflect the preferential formation of low dimensional defects at specific polymer sites, which may introduce the possibility of engineering macroscopic defects in surface-synthesized conjugated polymers. 相似文献
64.
Dr. Oleh Smutok Dr. Taras Kavetskyy Prof. Mykhailo Gonchar Prof. Evgeny Katz 《ChemElectroChem》2021,8(24):4725-4731
Lactic acid, being in natural L-form, is an almost universal metabolite of all living organisms. It is also an important biotechnological product used as a food additive, component of many industrial products, pharmaceuticals, cosmetics and, recently, as a monomer for the production of biodegradable poly-L-lactate. D-Lactate is another stereoisomer known as a by-product of some fermentation processes and formed also in the colon and blood under some pathophysiological conditions, namely, diabetes, short bowel syndrome, and others. Thus, both lactate stereoisomers are important biomarkers of some diseases, indicators of food quality, and markers of sport medicine for assessing the level of athlete training. Therefore, the development of new highly selective biosensors for the routine analysis of these biomarkers is very important. Some electrochemical biosensors for lactate analysis are commercialized and exploit bacterial enzymes: NAD+-dependent L- or D-lactate dehydrogenases or lactate oxidase. The yeast cells produce another type of very specific response toward lactate enzymes: L-lactate:cytochrome c-oxidoreductase (EC 1.1.2.3, flavocytochrome b2, FC b2) and D-lactate: ferricytochrome c-oxidoreductase (EC 1.1.2.4, DLDH), which are specific toward L- and D- stereoisomers of lactate, respectively. The main properties of both enzymes are absolute selectivity toward lactate isomers and non-specificity to the nature of electron acceptors, as well as an ability to direct electron transfer to electrodes. The listed properties make the enzymes very suitable for their application in electrochemical biosensorics. This Review is devoted mainly to the characterization of FC b2- and DLDH-based laboratory prototypes of electrochemical biosensors to promote scientific and possible commercial interest in such L-lactate- and D-lactate-specific bioanalytical tools. 相似文献
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Taras I. Chaban Volodymyr V. Ogurtsov Ihor G. Chaban Olena V. Klenina Josef D. Komarytsia 《Phosphorus, sulfur, and silicon and the related elements》2013,188(11):1611-1620
Abstract 5,7-Dimethyl-3H-thiazolo[4,5-b]pyridine-2-one was obtained under the reaction of 4-iminothiazolidin-2-one with acetylacetone. Further structural modifications include the introduction of diversity at the N3 and C6 positions. The antioxidant activity of the synthesized compounds was evaluated in vitro by the method of scavenging effect on 2,2-diphenyl-1-picrylhydrazyl (DPPH) radicals. [Supplemental materials are available for this article. Go to the publisher's online edition of Phosphorus, Sulfur, and Silicon and the Related Elements to view the following free supplemental files: Additional figures] 相似文献
67.
Charruault L Michelet V Taras R Gladiali S Genêt JP 《Chemical communications (Cambridge, England)》2004,(7):850-851
This paper describes the asymmetric version of highly atom-economical alkoxycyclization of 1,6-enynes, using a combination of silver salts with the Pt(II)/(R)-Ph-BINEPINE system. 相似文献
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Bodnar Taras Okhrin Yarema Vitlinskyy Valdemar Zabolotskyy Taras 《Computational Management Science》2018,15(2):297-317
Computational Management Science - In the paper we consider two types of utility functions often used in portfolio allocation problems, i.e. the exponential utility and the quadratic utility. We... 相似文献