Theoretical Studies of Substitutionally Doped Single-Walled Nanotubes by Charles See Yeung, Ya Kun Chen, Yan Alexander Wang

“…The rich chemistry of single-walled carbon nanotubes (SWCNTs) is enhanced by substitutional doping, a process in which a single atom of the nanotube sidewall is replaced by a heteroatom. …”
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Analysis of Eccentricity-Based Topological Invariants with Zero-Divisor Graphs by Zhi-hao Hui, Abdul Rauf, Muhammad Mohsin Abbas, Adnan Aslam

“…In this paper, we have computed some eccentricity based topological indices of JR, namely, atom-bond connectivity index (ABC5), eccentricity-based harmonic index of fourth type (H4J), geometric-arithmetic eccentricity index (GA4J), eccentricity-based third Zagreb index, and eccentricity-based first Zagreb index.…”
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Atomistic modeling of different loading paths in single crystal copper and aluminum by R. Pezer, I. Trapić

“…Utilizing molecular dynamics (MD) integration model we have investigated some of the relevant physical processes caused by different loading paths at the atomic level in Cu and Al monocrystal specimen. Interactions among the atoms in the bulk are modeled with the standard realistic Embedded Atom Method (EAM) potentials. …”
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Inverse catalysts: tuning the composition and structure of oxide clusters through the metal support by Luuk H. E. Kempen, Mie Andersen

“…Using ab initio thermodynamics, we explore the in situ stability of the structures, including single-atom alloys, at a range of oxygen availabilities. …”
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Sparse Approximation for Nonrigid Structure from Motion by Yaming Wang, Xiaomeng Yan, Junbao Zheng, Mingfeng Jiang

“…Instead of generating a truncated traditional trajectory basis, this method uses an atom dictionary which includes a set of overcomplete bases to estimate the real shape of the deformable object. …”
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Crystal structures of zinc(II) coordination complexes with isoquinoline N-oxide by Erin N. Groneck, Nathan Peek, Will E. Lynch, Clifford W. Padgett

“…In complex (IV), hexakis(isoquinoline N-oxide-κO)zinc(II) bis(perchlorate), [Zn(C9H7NO)6](ClO4)2, the zinc(II) ion occupies a special position with 3 site symmetry and is octahedrally coordinated by six iQNO ligands, albeit with slight distortions evidenced by a spread of cis bond angles from 85.82 (4) to 94.18 (4)°. The chlorine atom of the perchlorate anion lies on a crystallographic threefold axis. …”
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Gazzâlî’nin Mûcizeye Yaklaşımının Tehâfütü’l-Felâsife Bağlamında Kuantum Kuramı Açısından Değerlendirilmesi by Ahmet Çelik, Ayşe Kocabaş

“…Devrim niteliğindeki kuantum kuramı, yirminci yüzyılın en önemli entelektüel başarılarındandır. Atom ve atom altı sistemleri inceleyen kuantum kuramı Max Planck’in kuantum hipoteziyle başlamış, kuramın temel prensipleri yine onun tarafından ortaya konulmuştur. …”
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Hg selective adsorption on polypropylene-based hollow fiber grafted with polyacrylamide by Changkun Liu, Jizhen Jia, Ji’an Liu, Xiaoyan Liang

“…The surface of the polypropylene hollow fiber membrane was initially modified with polydopamine by surface polymerization, and subsequently grafted with polyacrylamide (PAM) polymer brush via the surface initiated atom transfer radical polymerization (SI-ATRP) technique (thereafter named as PP-PAM). …”
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Diagnosis Method for Sparse Optimization Based on Multi-step Grid Search of Bearing Coupling Faults by Gong Xiaoyun, Li Chao, Zhao Zhiwei, Ning Xiaobo, Zhang Yuxiang, Han Ming

“…Secondly, the signal reconstruction based on adaptive Gabor atom dictionary orthogonal matching tracking algorithm is realized by optimizing the displacement factor and frequency factor. …”
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Synthesis, Spectral, and In Vitro Antibacterial Studies of Organosilicon(IV) Complexes with Schiff Bases Derived from Amino Acids by Har Lal Singh, Jangbhadur Singh, A. Mukherjee

“…The analytical and spectral data suggest trigonal bipyramidal geometry around the silicon atom in the resulting complexes. The ligands and their organosilicon complexes have also been evaluated for in vitro antimicrobial activity against bacteria (Bacillus cereus, Nocardia spp., E. aerogenes, Escherichia coli, Klebsiella spp., and Staphylococcus spp.). …”
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A reduced-complexity compressed sensing channel estimation for underwater acoustic channel by Xuan YU, Xuan GENG

“…Aiming at the sparse characteristics of underwater acoustic channels for shallow seas, a reduced-complexity look-ahead backtracking orthogonal matching pursuit (RC-LABOMP) channel estimation algorithm was proposed.Firstly, two types of support sets of orthogonal matching pursuit and subspace pursuit channel estimation algorithms were calculated, and then prior information based on the intersection and union of the two support sets were preprocessed.At last, the preprocessed prior information was used to complete look-ahead backtracking orthogonal matching pursuit channel estimation.The preprocessed prior information leads to the decrease of the iteration number of original LABOMP, and reduction of the atom index range, thus the proposed algorithm can reduce the computational complexity of original LABOMP significantly.In addition, combining the proposed algorithm with the underwater acoustic Turbo equalization system is more suitable for underwater acoustic communication systems.Simulation results show that the proposed algorithm demonstrates high estimation accuracy and low bit error rate performance under both conditions of random channels and underwater acoustic channels.It also reduces the computational complexity of the LABOMP algorithm.Therefore, it is an effective method for shallow seas underwater acoustic channels estimation algorithm.…”
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Topological Indices of Derived Networks of Benzene Ring Embedded in P-Type Surface on 2 D by Feng Yin, Muhammad Numan, Saad Ihsan Butt, Adnan Aslam, Andleeb Kausar

“…This structure is the simplest possible tilling of the periodic minimal surface P which contains one type of carbon atom. In this paper, we compute general Randić, general Zagreb, general sum-connectivity, first Zagreb, second Zagreb, and ABC and GA indices of two operations (simple medial and stellation) of 2 D network of benzene ring. …”
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Investigation of chitin grafting: thermal, antioxidant and antitumor properties by Nevin Çankaya, Mehmet Mürşit Temüz, Burak Can

“…Then, graft copolymers of methacrylamide (MAM), diacetone acrylamide (DAAM), N-(4-nitrophenyl)acrylamide (NPA), and 2-hydroxyethyl methacrylate (HEMA) monomers were synthesized by atom transfer radical polymerization (ATRP). All of the polymers were characterized by FTIR spectra and elemental analysis. …”
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Long-time error-mitigating simulation of open quantum systems on near term quantum computers by Brian Rost, Lorenzo Del Re, Nathan Earnest, Alexander F. Kemper, Barbara Jones, James K. Freericks

“…We simulate two systems of electrons coupled to an infinite thermal bath: 1) a system of dissipative free electrons in a driving electric field; and 2) the thermalization of two interacting electrons in a single orbital in a magnetic field—the Hubbard atom. These problems are solved using IBM quantum computers, showing no signs of decreasing fidelity at long times. …”
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Insulator phases of Bose-Fermi mixtures induced by intraspecies next-neighbor interactions by Felipe Gómez-Lozada, Roberto Franco, Jereson Silva-Valencia

“…Our results can inspire or contribute to understanding experiments in cold-atom setups with long-range interactions or recent reports involving quasiparticles in semiconductor heterostructures.…”
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2D-QSAR Analysis of Oxadiazole Substituted α-Isopropoxy phenylpropionic Acids as PPAR-α & PPAR-λ Agonists by Soni L. K., Gupta A. K., Kaskhedikar S. G.

“…The increment in the number of carbon atom (indicative variable) between the oxadiazole tail and central phenoxy moiety increases the PPAR-λ agonist activity whereas decreases the PPAR-α agonist activity…”
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Effects of Aluminum on Hydrogen Solubility and Diffusion in Deformed Fe-Mn Alloys by C. Hüter, S. Dang, X. Zhang, A. Glensk, R. Spatschek

“…Both for diffusivity and solubility of hydrogen, we find that the influence of the substitutional Al atom has both local chemical and nonlocal volumetric contributions.…”
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Tracking anharmonic oscillations in the structure of β-1,3-diacetylpyrene by A. Zwolenik, A. Makal

“…Experimental data of sufficient quality combined with Hirshfeld atom refinement of the crystal structures enabled a quantitative analysis of elusive anharmonic effects within the Gram–Charlier formalism. …”
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Method for the Calculation of DPA in the Reactor Pressure Vessel of Atucha II by J. A. Mascitti, M. Madariaga

“…In this paper, we identify the areas where the RPV neutron radiation is maximum and perform calculations of the displacement-per-atom (DPA) rate in those areas using the MCNP5 code. …”
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Tin(IV) Complexes of Schiff Base Derived from Amino Acid: Synthesis and Characteristic Spectral Studies by Robina Aman, Garima Matela

“…In these complexes, the tin(IV) centre is bonded to oxygen atom of the hydroxyl or carboxylate group. The spectra data suggest that the carboxylate group is coordinated to tin(IV) centre in monodentate manner.…”
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