This study rigorously investigates three 3d transition metal carbide (TMC) structures via LDA and GGA approximations. It examines cohesive energy (Ecoh), Vickers hardness (Hv), mechanical stability, and electronic properties. Notably, most 3d TMCs exhibit higher cohesive energy than nitrides, and rs-TiC demonstrates a Vickers hardness of 25.66 GPa, outperforming its nitride counterpart. The study employs theoretical calculations to expedite research, revealing mechanical stability in CrC and MnC (GGA) and CrC (LDA in cc structure), while all 3d TMCs in rs and seven in zb structures show stability. Charge transfer and bonding analysis reveal enhanced covalency along the series, influenced by the interplay between p orbitals of carbon and d o

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].

The syntheses, characterizations and structures of three novel dichloro(bis{2-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II), [M(L)2Cl2], complexes (metal = Mn, Co and Ni) are presented. In the solid state the molecules are arranged in infinite hydrogen-bonded 3D supramolecular structures, further stabilized by weak intermolecular π…π interactions. The DFT results for all the different spin states and isomers of dichloro(bis{2-[1-phenyl-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II) complexes, [M(L1)2Cl2], support experimental measurements, namely that (i) d5 [Mn(L1)2Cl2] is high spin with S = 5/2; (ii) d7 [Co(L1)2Cl2] has a spin state of S = 3/2, (iii) d8 [Ni(L1)2Cl2] has a spin state of S =

Objective: This study involved the synthesis of new Schiff bases and 1,3-oxazepine derivatives from the baclofen drug and study the anticancer activities. Methods: Baclofen was initially reacted with aromatic aldehydes to create Schiff base derivatives (Ia–Ib), which were then closed in the next step using anhydrous acids to form oxazepine derivatives (IIa–IId). Results: The title compounds were synthesized successfully and identified using FT-IR, 1H NMR, and 13C NMR spectroscopy. Additionally, compound (IIc)’s (3-(4-chloro-phenyl)-4-[2-(4nitro-phenyl)-4,7-dioxo-4,7-dihydro-[1,3] oxazepin-3-yl]butyric acid) anticancer activity was assessed using MTT assay against FTC-133 (thyroid cancer) compared with WRL-68 (normal cell line). Discus

The research aims to develop alternatives to transportation at the entrance to the Educational City (University of Baghdad) during the morning and evening peaks, which result from of the traffic congestion at the entrances to the educational city (the University of Baghdad), and affects the emotional, functional, and social performance of the whole city, and leads to hotbeds of confluence and congestion at the entrances in the morning and evening peaks. This movement was measured on the ground for pedestrians and vehicles. Some criteria were adopted to determine the density of road length to the area and density of roads for the number of users and the rate of the area served by roads. The research reviews the experiences of some

In this manuscript divide into two parts the first experimental and the second theoretical. The experimental part of polyvinyl chloride (PVC) can be used with aluminum (30%). Nanomaterials are synthesized by a laser pulse melting solution by ethanol. The effect of laser on the structural, morphological, optical, and electrical properties of nanoparticles (PVC) was examined by UV spectroscopy, x-ray diffraction (XRD), electron microscopy (TEM). The theoretical part of the DFT can be used to approximate the generalized gradient of the Perdew, Burke, and Ernzerhof (PBE) / 6-31G (d) groups, which were created using additional Gaussian 09 software through Gaussian 5.08. To build PVC nanocrystal pure which chemical formula [(C2H3Cl)n] and build (

The determiner phrase is a syntactic category that appears inside the noun phrase and makes it definite or indefinite or quantifies it. The present study has found wide parametric differences between the English and Arabic determiner phrases in terms of the inflectional features, the syntactic distribution of determiners and the word order of the determiner phrase itself. In English, the determiner phrase generally precedes the head noun or its premodifying adjectival phrase, with very few exceptions where some determiners may appear after the head noun. In Arabic, parts of the determiner phrase precede the head noun and parts of it must appear after the head noun or after its postmodifying adjectival phrase creating a discontinu