On the Electronic Effect of V, Fe, and Ni on MgO(100) and BaO(100) Surface: An Explanation from a Periodic Density Functional by Rafael Añez, Aníbal Sierraalta

“…Results suggest that doping atoms accommodate better in the MgO than in BaO because covalent radii of the doping atoms are closer to that of the Mg atom. …”
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Preparation and Study of Some Mn(II), Co(II), Ni(II), Cu(II), Cd(II) and Pb(II) Complexes Containing Heterocyclic Nitrogen Donor Ligands by Shayma A. Shaker

“…SCN was coordinated with the metal ions through the nitogen atom.…”
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Preparation and Spectral Properties of Mixed-Ligand Complexes of VO(IV), Ni(II), Zn(II), Pd(II), Cd(II) and Pb(II) with Dimethylglyoxime and N-acetylglycine by Shayma A. Shaker

“…The IR and (1H, 13C) NMR spectra which have indicate that the dimethylglyoxime was coordinated with the metal ions through the N and O atoms of the oxime group and N-acetylglycine was coordinated with metal ions through the N atom and terminal carboxyl oxygen atom.…”
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Theoretical Study about the Effect of Halogen Substitution on the Reactivity of Antitumor 3-Formylchromones and Their Free Radicals by Maximiliano Martínez-Cifuentes, Boris Weiss-López, Ramiro Araya-Maturana

“…The mandatory presence of a chlorine atom on the aromatic ring of 6-hydroxy-3-formyl angular chromones, on the respiration inhibition of mammary carcinoma mouse, is explained through a computational study of these compounds. …”
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Synthesis of Bioactive Fluorinated 10H-Phenothiazines and their Sulfone Derivatives by Yogesh Dixit, Rahul Dixit, Naveen Gautam, D. C. Gautam

“…Substituted 2-foramido-2´-nitrodiphenylsulfide were obtained by the reaction of 2-amino-3-fluorobenzenethiol with o-halonitrobenzenes followed by formylation and 1-nitro/1-halo-10H-phenothiazines have been prepared by the reaction of substituted 2-aminobenzenethiols with reactive o-halonitrobenzene containing a nitro group or halogen atom at o-position to the reactive halogen atom directly yielded 1-nitro/1-halo-10H-phenothiazines in situ. 10H-phenothiazine sulfone derivatives have been synthesized by the oxidation of 10H-phenothiazines by 30% hydrogen peroxide in glacial acetic acid. …”
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Physical-aware model accuracy estimation for protein complex using deep learning method by Haodong Wang, Meng Sun, Lei Xie, Dong Liu, Guijun Zhang

“…All these results suggest that physical-aware information based on the area and orientation of atom-atom and atom-solvent contacts has the potential to capture sequence-structure-quality relationships of proteins, especially in the case of flexible proteins. …”
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Mechanistic insights and atmospheric implications of the degradation reaction of 3-methoxy-1-propanol by reaction with hydroxyl radicals and identification of the end products in t... by Abolfazl Shiroudi, Theo Kurtén, Jacek Czub

“…The primary attack by hydroxyl radicals occurs at the hydrogen atom bonded to carbon atoms adjacent to the oxygen atom in the ether group, leading to the formation of alkyl radicals. …”
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Valency-Based Descriptors for Silicon Carbides, Bismuth(III) Iodide, and Dendrimers in Drug Applications by Qi-Zhao Li, Abaid ur Rehman Virk, Kashif Nazar, Imran Ahmed, Iskander Tlili

“…Most of the proposed topological indices are related either to a vertex adjacency relationship (atom-atom connectivity) in the graph or to topological distances in the graph. …”
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Evolution of Microstructure during Rapid Solidification of SiC under High Pressure by Wanjun Yan, Xinmao Qin, Zhongzheng Zhang, Chunhong Zhang, Tinghong Gao

“…The results show that the average energy of atoms gradually increases with pressure. When the pressure reaches 100 GPa, the average energy of the atom is greater than the average energy of the atom in the initial liquid state. …”
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Atomistic Simulation of High-Density Uranium Fuels by Jorge Eduardo Garcés, Guillermo Bozzolo

“…The basic experimental features characterizing the real system are identified, via simulations and atom-by-atom analysis. These include (1) the trend indicating formation of interfacial compounds, (2) much reduced diffusion of Al into U-Mo solid solution due to the high Si concentration, (3) Si depletion in the Al matrix, (4) an unexpected interaction between Mo and Si which inhibits Si diffusion to deeper layers in the U-Mo solid solution, and (5) the minimum amount of Si needed to perform as an effective diffusion barrier. …”
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Novel Organotin(IV) Schiff Base Complexes with Histidine Derivatives: Synthesis, Characterization, and Biological Activity by Ariadna Garza-Ortiz, Carlos Camacho-Camacho, Teresita Sainz-Espuñes, Irma Rojas-Oviedo, Luis Raúl Gutiérrez-Lucas, Atilano Gutierrez Carrillo, Marco A. Vera Ramirez

“…The spectroscopic evidence shows two types of structures: a trigonal bipyramidal stereochemistry with the tin atom coordinated to five donating atoms (two oxygen atoms, one nitrogen atom, and two carbon atoms belonging to the alkyl moieties), where one molecule of ligand is coordinated in a three dentate fashion. …”
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Numerical Calculation of Three-Dimensional Ground State Potential Energy Function of Na2F System by Yue Wang, Yu Liu, BiLv Fang, Gan Gao, Chengwen Zhang, Dezhi Dong

“…We mixed the basis sets of aug-cc-pCVQZ for the sodium atom and the basis sets of aug-cc-pCVDZ for the fluorine atom with an additional (3s3p2d) set of midbond functions; the energies obtained were extrapolated to the complete basis set limit. …”
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Exploring the coordination, anti-oxidant, and bacterial behavior of a new azo ligand derived from 4,5-dimethylimidazole with copper and zinc divalent ions by Husham M. Mubark, Israa N. Witwit, Hussein A. Ali Salman, Mohauman M. Al Rufaie

“…The experimental findings confirmed the formation of octahedral geometrical complexes, where the coordination occurs through one nitrogen atom of azo and an N3 atom of imidazole. Evidence from spectroscopic techniques (13-CNMR, Mass, FT-IR, and UV-Vis), conductivity measurements, and magnetic susceptibility supported the structural integrity of the complexes. …”
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Leveraging multiplexed metasurfaces for multi-task learning with all-optical diffractive processors by Behroozinia Sahar, Gu Qing

“…We further introduce a novel end-to-end joint optimization framework to redesign the three-task classifier, demonstrating substantial improvements over the meta-atom library design and offering the potential for future multi-channel DNN designs. …”
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Mechanisms of Visible Light Photocatalysis in N-Doped Anatase TiO2 with Oxygen Vacancies from GGA+U Calculations by Hsuan-Chung Wu, Yu-Siang Lin, Syuan-Wei Lin

“…According to the formation energy, a substitutional N atom is better formed than an interstitial N atom, and the formation of an oxygen vacancy in N-doped TiO2 is easier than that in pure TiO2. …”
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Combining machine-learned and empirical force fields with the parareal algorithm: application to the diffusion of atomistic defects by Gorynina, Olga, Legoll, Frédéric, Lelièvre, Tony, Perez, Danny

“…We consider a self-interstitial atom in a tungsten lattice and compute the average residence time of the system in metastable states. …”
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Synthesis of a Denitrification Adsorbent with Large Surface Area and Specific Pore Structure for the Removal of Indole from Fuel Oil by Wenming Yang, Yang Cao, Xiaoni Ni, Weihong Hunag, Wanzhen Xu

“…A new polymerization method (SR&NI ATRP), which combines the atom transfer radical polymerization (ATRP) and reverse atom transfer radical polymerization methods, is applied for the preparation of indole–MIPs. …”
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Ultra narrow linewidth frequency reference via measurement and feedback by Barberena, Diego, Lewis-Swan, Robert J., Rey, Ana Maria, Thompson, James K.

“…The light exiting cavity carries information about the detuning between the driving light and the atomic transition, but is also affected by the noise originating from all the decoherence processes that act on the combined atom-cavity system. …”
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Development of a Neuroevolution Machine Learning Potential of Al-Cu-Li Alloys by Fei Chen, Han Wang, Yanan Jiang, Lihua Zhan, Youliang Yang

“…The results obtained from this potential function are compared with those from Density Functional Theory (DFT) calculations, with training errors of 2.1 meV/atom for energy, 47.4 meV/Å for force, and 14.8 meV/atom for virial, demonstrating high training accuracy. …”
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Quantum Chemical Investigation on the Antioxidant Activity of Neutral and Anionic Forms of Juglone: Metal Chelation and Its Effect on Radical Scavenging Activity by Aymard Didier Fouegue Tamafo, Julius Numbonui Ghogomu, Nyiang Kennet Nkungli, Désiré Bikélé Mama, Elie Younang

“…In the gas phase, the scavenging activity of the compounds was found to be governed by direct hydrogen atom transfer, the Co(II) chelate being the most reactive. …”
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