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101.
Ana Maria Toader Maria Cristina Buta Alice Mischie Mihai V. Putz Fanica Cimpoesu 《Molecules (Basel, Switzerland)》2022,27(1)
Aromatic hydrocarbons with fused benzene rings and regular triangular shapes, called n-triangulenes according to the number of rings on one edge, form groundstates with n-1 unpaired spins because of topological reasons. Here, we focus on methodological aspects emerging from the density functional theory (DFT) treatments of dimer models of the n = 2 triangulene (called also phenalenyl), observing that it poses interesting new problems to the issue of long-range corrections. Namely, the interaction comprises simultaneous spincoupling and van der Waals effects, i.e., a technical conjuncture not considered explicitly in the benchmarks calibrating long-range corrections for the DFT account of supramolecular systems. The academic side of considering dimer models for calculations and related analysis is well mirrored in experimental aspects, and synthetic literature revealed many compounds consisting of stacked phenalenyl cores, with intriguing properties, assignable to their long-range spin coupling. Thus, one may speculate that a thorough study assessing the performance of state-of-the-art DFT procedures has relevance for potential applications in spintronics based on organic compounds. 相似文献
102.
tefan Ciornei Dan Drugociu Liliana Margareta Ciornei Mihai Mare Petru Roca 《Molecules (Basel, Switzerland)》2021,26(20)
The aim of the study was to establish the complete microbiological profile of boar semen (Sus scrofa domesticus) and to choose the most effective antiseptic measures in order to control and optimize AI reproduction in pig farms. One hundred and one semen samples were collected and analyzed from several pig farms. The microbiological profile of ejaculates was determined by evaluating the degree of contamination of fresh semen and after dilution with specific extenders. The bacterial and fungal load of fresh boar semen recorded an average value of 82.41/0.149 × 103 CFU/mL, while after diluting the ejaculates the contamination value was 0.354/0.140 × 103 CFU/mL. Twenty-four germs (15 bacterial and 9 fungal species) were isolated, the most common being Candida parapsilosis/sake (92%) and Escherichia coli (81.2%). Modification of the sperm collection protocol (HPBC) reduced contamination in raw sperm by 49.85% in bacteria (significant (p < 0.00001) and by 9.67% in fungi (non-significant (p < 0.111491). The load in bacteria and filamentous fungi can be controllable, but not in levuras fungi. Some fluconazole-added extenders (12.5 mg%), ensure fungal aseptization, and even an increase in sperm progressivity (8.39%) for at least a 12 h shelf life after dilution. Validation of sperm aseptization was done by maintaining sow fecundity unchanged after AI (insignificant p > 0.05). 相似文献
103.
Atoumane Ndiaye Alle Dioum Corneliu I. Oprea Anca Dumbrava Jeanina Lungu Adrian Georgescu Florin Moscalu Mihai A. Gîr&#x;u Aboubaker Chedikh Beye Issakha Youm 《Molecules (Basel, Switzerland)》2021,26(1)
The theoretical study of chrysanthemin (cyanidin 3-glucoside) as a pigment for TiO2-based dye-sensitized solar cells (DSSCs) was performed with the GAUSSSIAN 09 simulation. The electronic spectra of neutral and anionic chrysanthemin molecules were calculated by density functional theory with B3LYP functional and DGDZVP basis set. A better energy level alignment was found for partially deprotonated molecules of chrysanthemin, with the excited photoelectron having enough energy in order to be transferred to the conduction band of TiO2 semiconductor in DSSCs. In addition, we used the raw aqueous extracts of roselle (Hibiscus sabdariffa) calyces as the source of chrysanthemin and the extracts with various pH values were tested in DSSCs. The extracts and photosensitized semiconductor layers were characterized by UV-Vis spectroscopy, and DSSCs based on raw extracts were characterized by current density-voltage measurements. 相似文献
104.
Mihai Andrei Raluca Paula Vacaru Anca Coricovac Radu Ilinca Andreea Cristiana Didilescu Ioana Demetrescu 《Molecules (Basel, Switzerland)》2021,26(9)
Dental pulp vitality is a desideratum for preserving the health and functionality of the tooth. In certain clinical situations that lead to pulp exposure, bioactive agents are used in direct pulp-capping procedures to stimulate the dentin-pulp complex and activate reparative dentinogenesis. Hydraulic calcium-silicate cements, derived from Portland cement, can induce the formation of a new dentin bridge at the interface between the biomaterial and the dental pulp. Odontoblasts are molecularly activated, and, if necessary, undifferentiated stem cells in the dental pulp can differentiate into odontoblasts. An extensive review of literature was conducted on MedLine/PubMed database to evaluate the histological outcomes of direct pulp capping with hydraulic calcium-silicate cements performed on animal models. Overall, irrespective of their physico-chemical properties and the molecular mechanisms involved in pulp healing, the effects of cements on tertiary dentin formation and pulp vitality preservation were positive. Histological examinations showed different degrees of dental pulp inflammatory response and complete/incomplete dentin bridge formation during the pulp healing process at different follow-up periods. Calcium silicate materials have the ability to induce reparative dentinogenesis when applied over exposed pulps, with different behaviors, as related to the animal model used, pulpal inflammatory responses, and quality of dentin bridges. 相似文献
105.
Valentina Grumezescu Irina Negut Rodica Cristescu Alexandru Mihai Grumezescu Alina Maria Holban Florin Iordache Mariana Carmen Chifiriuc Roger J. Narayan Douglas B. Chrisey 《Molecules (Basel, Switzerland)》2021,26(12)
Staphylococcus aureus (Gram-positive) and Pseudomonas aeruginosa (Gram-negative) bacteria represent major infectious threats in the hospital environment due to their wide distribution, opportunistic behavior, and increasing antibiotic resistance. This study reports on the deposition of polyvinylpyrrolidone/antibiotic/isoflavonoid thin films by the matrix-assisted pulsed laser evaporation (MAPLE) method as anti-adhesion barrier coatings, on biomedical surfaces for improved resistance to microbial colonization. The thin films were characterized by Fourier transform infrared spectroscopy, infrared microscopy, and scanning electron microscopy. In vitro biological assay tests were performed to evaluate the influence of the thin films on the development of biofilms formed by Gram-positive and Gram-negative bacterial strains. In vitro biocompatibility tests were assessed on human endothelial cells examined for up to five days of incubation, via qualitative and quantitative methods. The results of this study revealed that the laser-fabricated coatings are biocompatible and resistant to microbial colonization and biofilm formation, making them successful candidates for biomedical devices and contact surfaces that would otherwise be amenable to contact transmission. 相似文献
106.
Theodora-Venera Apostol Luminita Gabriela Marutescu Constantin Draghici Laura-Ileana Socea Octavian Tudorel Olaru George Mihai Nitulescu Elena Mihaela Pahontu Gabriel Saramet Cristian Enache-Preoteasa Stefania-Felicia Barbuceanu 《Molecules (Basel, Switzerland)》2021,26(16)
In order to develop novel bioactive substances with potent activities, some new valine-derived compounds incorporating a 4-(phenylsulfonyl)phenyl fragment, namely, acyclic precursors from N-acyl-α-amino acids and N-acyl-α-amino ketones classes, and heterocycles from the large family of 1,3-oxazole-based compounds, were synthesized. The structures of the new compounds were established using elemental analysis and spectral (UV-Vis, FT-IR, MS, NMR) data, and their purity was checked by reversed-phase HPLC. The newly synthesized compounds were evaluated for their antimicrobial and antibiofilm activities, for toxicity on D. magna, and by in silico studies regarding their potential mechanism of action and toxicity. The 2-aza-3-isopropyl-1-[4-(phenylsulfonyl)phenyl]-1,4-butanedione 4b bearing a p-tolyl group in 4-position exhibited the best antibacterial activity against the planktonic growth of both Gram-positive and Gram-negative strains, while the N-acyl-α-amino acid 2 and 1,3-oxazol-5(4H)-one 3 inhibited the Enterococcus faecium biofilms. Despite not all newly synthesized compounds showing significant biological activity, the general scaffold allows several future optimizations for obtaining better novel antimicrobial agents by the introduction of various substituents on the phenyl moiety at position 5 of the 1,3-oxazole nucleus. 相似文献
107.
In the present paper we want to develop an analytical model to study the thermal behavior of multi-layered solid media in interaction with a laser beam. We suppose that each layer has a constant thermal conductivity. We consider that the laser beam is formed by decoupled [Phys Rev A 1996; 53: 4435] multi-modes Hermite–Gauss beams. The model is applied using the classical heat equation which was solved using the integral transform method [Infrared Phys Technol 2002; 42: 31; Optics Laser Technol 2004; 36: 219–22; Optics Laser Technol 2004; 36: 677–9; Proc SPIE 2003; 5227: 323]. 相似文献
108.
Ciprian Dragan Adrian Samuila Subhankar Das Dan Iancu Mihai Bilici Lucian Dascalescu 《Journal of Electrostatics》2009,67(2-3):184-188
The aim of this study is to refine the understanding of the tribo-electrostatic phenomena that can affect the efficiency of suction-type dilute-phase transport systems. The study was conducted with mm-size ABS-PC particles, a granular material originating from genuine information technology wastes. The tribo-charging process was modelled using the response surface method of experimental design. The controlled variables were the granular material feed rate and the aspirating air speed rate. The monitored variable was the charge imparted to a well-defined section of the duct and which is equal to the charge transferred to the particles passing through that section of the pneumatic transport system. An induction type sensor connected to an electrometer has been employed for the measurements. The data were processed by a virtual instrument developed in LabView. A commercial software package was employed for estimating the effects of the various factors and predicting the optimum operating conditions, which were then confirmed by a final experiment. 相似文献
109.
Zs. Podolyák G.F. Farrelly P.H. Regan A.B. Garnsworthy S.J. Steer M. Górska J. Benlliure E. Casarejos S. Pietri J. Gerl H.J. Wollersheim R. Kumar F. Molina A. Algora N. Alkhomashi G. Benzoni A. Blazhev P. Boutachkov A.M. Bruce L. Caceres I.J. Cullen A.M. Denis Bacelar P. Doornenbal M.E. Estevez Y. Fujita W. Gelletly H. Geissel H. Grawe J. Gr?bosz R. Hoischen I. Kojouharov S. Lalkovski Z. Liu K.H. Maier C. Mihai D. Mücher B. Rubio H. Schaffner A. Tamii S. Tashenov J.J. Valiente-Dobón P.M. Walker P.J. Woods 《Physics letters. [Part B]》2009
110.
Mihai Todica Traian Stefan Diana Trandafir Simion Simon 《Central European Journal of Physics》2013,11(7):928-935
The effects of gamma radiation on the local structure of PVA membranes containing TiO2 were investigated by ESR and XRD methods. An intense ESR signal is observed after irradiation at 16 KGy dose. This signal appears only for irradiated samples and it is associated with the breaking of the polymeric chain, followed by local reorganization of the polymeric segments and the apparition of the unpaired electrons and free radicals. The intensity of the signal decreases with the concentration of TiO2, indicating a shielding effect of the dopand. That the modification of local order of the polymeric chains has been modified after irradiation is confirmed by XRD method. 相似文献