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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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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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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Herz-Morrey-Hardy Spaces with Variable Exponents and Their Applications by Jingshi Xu, Xiaodi Yang

“…The authors introduce Herz-Morrey-Hardy spaces with variable exponents and establish the characterization of these spaces in terms of atom. Applying the characterization, the authors obtain the boundedness of some singular integral operators on these spaces.…”
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Discovery of bicyclic borane molecule B14H26 by Xiaoni Zhang, Tomoko Fujino, Yasunobu Ando, Yuki Tsujikawa, Tianle Wang, Takeru Nakashima, Haruto Sakurai, Kazuki Yamaguchi, Masafumi Horio, Hatsumi Mori, Jun Yoshinobu, Takahiro Kondo, Iwao Matsuda

“…Uniquely, this synthesis method involves a decomposition mechanism rather than traditional atom-by-atom assembly, marking an unique approach to constructing complex borane structures. …”
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Crystal structure and Hirshfeld surface analysis of a new polymorph of chloridobis(1,10-phenanthroline-κ2N,N′)copper(II) perchlorate by Maksym O. Plutenko, Oleksandr S. Vynohradov, Matti Haukka, Irina A. Golenya, Snizhana V. Gaidai

“…The title salt (systematic name: 2-methyl-4-oxo-3,4-dihydroquinazolin-1-ium chloride), [CuCl(C12H8N2)2](ClO4), is comprised of a mononuclear complex cation [Cu(phen)2Cl]+ (phen is 1,10-phenanthroline) and a perchlorate anion, ClO4−, both with point group symmetry 2. The CuII atom has a slightly distorted trigonal–bipyramidal coordination environment, defined by a N4Cl coordination set with the Cl atom and two N atoms at the equatorial sites. …”
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Density functional theory study of Chlorine, Fluorine, Nitrogen, and Sulfur doped rutile TiO2 for photocatalytic application by Fikadu Takele Geldasa, Francis Birhanu Dejene, Mesfin Abayneh Kebede, Fekadu Gashaw Hone, Edosa Tasisa Jira

“…In order to move the rutile TiO2 absorption edge toward visible light, one atom of each dopant was substituted at oxygen atom locations in this work. …”
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Realized stable BP-N at ambient pressure by phosphorus doping by Guo Chen, Chengfeng Zhang, Yuanqin Zhu, Bingqing Cao, Jie Zhang, Xianlong Wang

“…Here, on the basis of first-principles simulations, we find that P-atom doping can effectively reduce the synthesis pressure of BP-N and maintain its stability at 0 GPa. …”
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Compatibility of Environmentally Friendly Insulating Gases CF3I and c-C4F8 with Cu Contacts by Can Ding, Zhenjiang Gao, Xing Hu, Zhao Yuan

“…There is a charge transfer between the F atoms and the Cu top surface. The electrons lost by Cu are transferred to F atoms. …”
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Nitrogen-carbon nanotubes as a basis for a new type of semiconductor materials for electronics devices by Irina V. Zaporotskova, Sergey V. Boroznin, Natalia P. Boroznina, Evgeniy S. Dryuchkov, Kseniya Yu. Verevkina, Yulia V Butenko, Pavel A. Zaporotskov, Lev V. Kozhitov, Alena V. Popkova, Aleksandr D. Grigoriev

“…The parameters of the electronic and energy structure of new semiconductor nanomaterials based on carbon nanotubes containing substitution atoms have been studied. The test carbon nanotubes contained specific substitution atom concentrations (15, 25 and 50%). …”
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