In this work the strain energy of tetrahedrane and its nitrogen substituted molecules were calculated by isodesmic reaction method according to DFT quantum chemical fashion, the used basis set was 6-31G/B3-LYP, in addition all structures were optimized by RM1 semi-empirical method. From the obtained data we estimate an empirical equation connect between strain energy of the molecule with charge functions represented by dipole moment of the molecule plus accumulated charge density involved within the tetrahedron frame plus the number of nitrogen atoms. The results indicate the charge spreading factors by polarization and processes are the most important factors in decreasing the strain energy.
This work is licensed under a Creative Commons Attribution 4.0 International License. Abstract This study examines the working capital management
Theoretical calculation of the electronic current at N 3 contact with TiO 2 solar cell devices ARTICLES YOU MAY BE INTERESTED IN Theoretical studies of electronic transition characteristics of senstizer molecule dye N3-SnO 2 semiconductor interface AIP Conference. Available from: https://www.researchgate.net/publication/362813854_Theoretical_calculation_of_the_electronic_current_at_N_3_contact_with_TiO_2_solar_cell_devices_ARTICLES_YOU_MAY_BE_INTERESTED_IN_Theoretical_studies_of_electronic_transition_characteristics_of_senstiz [accessed May 01 2023].
A nano-sensor for nitrotyrosine (NT) molecule was found by studying the interactions of NT molecule with new B24N24 nanocages. It was calculated using density functionals in this case. The predicted adsorption mechanisms included physical and chemical adsorption with the adsorption energy of −2.76 to −4.60 and −11.28 to −15.65 kcal mol−1, respectively. The findings show that an NT molecule greatly increases the electrical conductivity of a nanocage by creating electronic noise. Moreover, NT adsorption in the most stable complexes significantly affects the Fermi level and the work function. This means the B24N24 nanocage can detect NT as a Φ–type sensor. The recovery time was determined to be 0.3 s. The sensitivity of pure BN na
... Show MoreIn this research, the problem of multi- objective modal transport was formulated with mixed constraints to find the optimal solution. The foggy approach of the Multi-objective Transfer Model (MOTP) was applied. There are three objectives to reduce costs to the minimum cost of transportation, administrative cost and cost of the goods. The linear membership function, the Exponential membership function, and the Hyperbolic membership function. Where the proposed model was used in the General Company for the manufacture of grain to reduce the cost of transport to the minimum and to find the best plan to transfer the product according to the restrictions imposed on the model.
The study aimed to highlight the reality of the functional pressures with its dimensions (role ambiguity, role conflict, role burden, glass ceiling, and discrimination in composition). The researchers also relied on the questionnaire as a essential tool for data collection. The field study was conducted at the University of Mohammed Khiedr - Biskra -, the study was conducted on the basis of the total survey, which included all the workers of the 6 faculties of Biskra University (523 female employees).
After the analyzing of the data using the version 21 of the statistical program Spss, The study reached a number of results, the most of them is the low level of the functiona
... Show MoreThe herbal remedy individually or in combination with standard medicines has been used in diverse medical treatises for the cure of different diseases. Pumpkin seed oil is one of the recognized edible oil and has substantial medicinal properties due to the presence of unique natural edible substances. Inflammation is an adaptive response that is triggered by noxious stimuli and conditions, which involves interactions amongst many cell types and mediators, and underlies many pathological processes. Unsaturated fatty acids (UFAs) can influence inflammation through a variety of mechanisms, and have been indicated as alternative anti-inflammatory agents to treat several inflammatory skin disorders. Pumpkin seed oil is rich in (UFAs), that its t
... Show MoreThe current research attempts to examine the relationship between social-psychological conflict and their relation to family upbringing approaches among the adolescents of intermediate stage according to sex and economical level. To do this, the researcher prepared a questionnaire to measure social-psychological conflict that consisted of (32) item divided on four dimensions, and also she prepared a questionnaire to measure family upbringing approaches which composed of (28) item divided on four dimensions. The sample was (260) male and female student from intermediate stage chosen randomly. The results revealed that there were significant differences between social-psychological conflict which went to male, there was a negative correlat
... Show MoreBackground: Dental implant surface technologies have been evolving rapidly to enhance a more rapid bone formation on their surface and improve implant therapy.Implant threads should be designed to increase surface contact areathat induced better stability. In addition, implant surface coating with Flaxseed was used to enhance bone formation at the bone-implant interface. Materials and methods: Ninety-six commercially pure titanium (CpTi) screws were implanted in rabbits' tibiae and divided into three groups as dual-threaded group, flaxseed-coated group and control group. All groups were evaluated mechanically, histologically and radiographically after each healing periods (2, 4, 6 and 8) weeks and the resulting data were statistically analy
... Show MoreIn The Name Of God the Most Gracious, the Most Merciful [Should he not know he that created? And he is the one that understands the finest mysteries (and) is well-acquainted] surah Al-Mulk verse No. (14), this Qur’anic verse is one of the pieces of evidence that indicates the suitability of Sharia for the human life, since God Almighty created the creation and he is the best-known concerning the needs of his creation to survive and for life to continue.
One of the key ways for the continuity of human life is Sharia's possession of the feature of suitability for every time and place, and for the whole world, and it is comprehensive to all the details of life and its integrated systems, a systems that comp
... Show MoreIn this paper, we introduce and discuss an extended subclass〖 Ą〗_p^*(λ,α,γ) of meromorphic multivalent functions involving Ruscheweyh derivative operator. Coefficients inequality, distortion theorems, closure theorem for this subclass are obtained.