Synthesis and Crystalline Structure of Zinc Complexes with Antihypertensive Drug Lisinopril by Márcia C. de Souza, Luan F. Diniz, Chris H. J. Franco, Renata Diniz

“…In vitro, the coordination of lisinopril occurs only by an oxygen atom of the central carboxylate group. LISZn2 forms a one-dimensional (1D) coordination polymer and presents disorder atoms in its unit cell.…”
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The Substitution Effect on Reaction Enthalpies of Antioxidant Mechanisms of Juglone and Its Derivatives in Gas and Solution Phase: DFT Study by Aymard Didier Tamafo Fouegue, Désiré Bikélé Mama, Julius Numbonui Ghogomu, Younang Elie, Marie-Annie Etoh

“…Three major antioxidant mechanisms (hydrogen atom transfer (HAT), single electron transfer-proton transfer (SET-PT), and sequential proton loss electron transfer (SPLET)) have been investigated in five solvents and in the gas phase. …”
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The Dynamical Casimir Effect in quasi-one-dimensional Bose condensates: the breathing ring by Tettamanti, Manuele, Parola, Alberto

“…We present a detailed investigation of one of the cleanest examples where it is possible to detect the “analog” Dynamical Casimir Effect in a Bose–Einstein condensate: an ultracold atom gas in toroidal confinement. The analytical solution of the time dependent Gross–Pitaevskii equation allows to follow the time evolution of the phonon spectrum and shows that periodic oscillations of the ring radius do not induce modulations in the density profile but give rise to the mixing of clockwise and anticlockwise modes, leading to the creation of pairs of entangled phonons in a squeezed vacuum state, if the drive frequency equals twice the frequency of the phonon mode. …”
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Effects of chromophore interaction in the spectroscopy of ketocyanine dyes with a central pyranone or pyridone fragment by Ludmila A. Shvedova, Alexander S. Tatikolov, Vladimir I. Sklyarenko, Zhanna A. Krasnaya

“…It was found that replacement of bridging O atom with NMe group suppresses the chromophore interaction in the cross-conjugated ketone and corresponding tridecamethine salt. …”
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Effect of Glycoconjugation on Cytotoxicity and Selectivity of 8-Aminoquinoline Derivatives Compared to 8-Hydroxyquinoline by Gabriela Pastuch-Gawołek, Julia Szreder

“…In this study, our objective was to improve the selectivity of glycoconjugates by replacing the oxygen atom with nitrogen by substituting the 8-HQ moiety with 8-aminoquinoline (8-AQ). …”
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Dispersive Sweatt Model for Broadband Lens Design with Metasurfaces by Weiyu Chen, Ko-Han Shih, C. Kyle Renshaw

“…We introduce a new dispersive Sweatt model (DSM) that can describe meta-atom (MA) dispersion, which has material and geometric contributions in addition to diffraction. …”
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Kinetic pH Titration to Predict the Acid and Hydrothermal Conditions for the Hydrolysis of Disaccharides: Use of a Microcapillary System by Toshinori Shimanouchi, Ryota Mano, Yu Yoshioka, Ayaka Fukuda, Kyung-Min Park, Yukitaka Kimura

“…Finally, the calculation of the electron density around the oxygen atom of the glycosidic bond between saccharides was found to roughly predict the pHamb value required for the progression of hydrolysis.…”
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Mineral Plastics and Gels from Multi‐Arm Ionomers by Neta Shimony, Adi Gross, Boaz Mizrahi

“…A 4‐arm poly(acrylic acid) is synthesized via atom transfer radical polymerization and is reacted with divalent calcium ions to obtain semi‐liquid hydrogel or degradable plastic when dried. …”
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A Multidisciplinary Investigation to Determine the Structure and Source of Dimeric Impurities in AMG 517 Drug Substance by Maria Victoria Silva Elipe, Zhixin Jessica Tan, Michael Ronk, Tracy Bostick

“…One impurity had an additional sulfur atom incorporated into its structure relative to the other impurity. …”
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Martini compatible coarse-grained model of polyethylenimine for pulmonary gene delivery by Graham Lunt, Niloofar Hashemi, Subhamoy Mahajan, Tian Tang

“…The non-bonded parameters are validated by comparing all-atom (AA) and CG potential of mean force (PMF) curves, where the root-mean-square deviations between the AA and CG PMF curves are shown to be comparable to or smaller than those reported in Martini literature.…”
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Study on the Applicability of Neutron Radiation Damage Method Used for High-Temperature Superconducting Tape Based on Geant4 and SRIM by Ying Zheng, Jinxing Zheng, Xudong Wang

“…For the superconducting layer composed of four different elements in the tape, the deviation also depends on the proportion of each atomic species and the neutron-atom interaction cross sections under different incident neutron energy.…”
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Identifikasi Kadar Merkuri pada Depot Air Minum Isi Ulang di Kelurahan Jati Kota Padang by Kirbi Vira Akesa, Julizar Julizar, Husnil Kadri

“…Penetapan kadar merkuri dilakukan di UPT Balai Laboratorium Kesehatan Provinsi Sumatera Barat menggunakan Spektrofotometer Serapan Atom GBC 9322AA. Hasil pemeriksaan kadar merkuri menunjukkan hanya satu sampel yang mengandung merkuri dari 15 sampel yang diperiksa. …”
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Electronic descriptors for designing high-entropy alloy electrocatalysts by leveraging local chemical environments by Guolin Cao, Sha Yang, Ji-Chang Ren, Wei Liu

“…Importantly, the local environmental electronegativity of the HEA surface is strongly related to the d-band profile of the center atom(s) embedded within. Finally, we establish a library of activity maps for HEAs encompassing nine noble-metal elements, suggesting that Pd-rich and Ir-rich alloys, such as Pd–Ag, Ir–Pt, Ir–Au compositions, hold promise as potential candidates for optimal electrocatalysts.…”
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INVESTIGATION OF THE ANHARMONIC CORRELATION EFFECTS BY DEBYE MODEL IN X-RAY ABSORPTION FINE STRUCTURE SPECTRA–APPLICATION TO A TWO-COMPONENT ALLOY by Nguyễn Bá Đức, Vũ Quang Thọ, Trịnh Phi Hiệp, Nguyễn Văn Nghĩa, Phạm Thị Minh Hạnh, Vũ Thị Thanh Hà

“…The thermodynamic quantities have been calculated based on the effective anharmonic potential, including the interaction of absorbing and scattering atoms with their nearest neighbors in an atom cluster. …”
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Enhanced Conductivity of Multilayer Copper–Carbon Nanofilms via Plasma Immersion Deposition by Haotian Weng, Xiwu Zhang, Xuan Liu, Yunhui Tang, Hewei Yuan, Yang Xu, Kun Li, Xiaolu Huang

“…By applying effective medium theory, first-principles calculations, and density of states analysis, the critical roles of copper atom adsorption sites and electron migration pathways within the nanocarbon film were analyzed, elucidating the mechanism of the conductivity enhancement. …”
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Ground-state flavin-dependent enzymes catalyzed enantioselective radical trifluoromethylation by Xinyu Duan, Dong Cui, Mengdi Wang, Chenlu Jin, Xiaochen Cai, Zhiguo Wang, Jian Xu

“…Experimental investigations and computational simulations demonstrate that the reaction is initiated through single-electron transfer from the ground state flavin hydroquinone (FMNhq) and quenched through hydrogen atom transfer by flavin semiquinone (FMNsq). This strategy provides an opportunity to bridge the gap between biocatalysis and organic fluorides but also introduces an alternative approach to address challenging stereoselective fluoroalkylation reactions in organic synthesis.…”
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Computational Investigation of the Electronic and Optical Properties of Planar Ga-Doped Graphene by Nicole Creange, Costel Constantin, Jian-Xin Zhu, Alexander V. Balatsky, Jason T. Haraldsen

“…Using density functional theory with a local density approximation, we simulate the electronic band structure and show the effects of impurity doping (0–3.91%) in graphene on the electron density, refractive index, optical conductivity, and extinction coefficient for each doping percentage. Here, gallium atoms are placed randomly (using a 5-point average) throughout a 128-atom sheet of graphene. …”
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Field‐programmable gate array acceleration of the Tersoff potential in LAMMPS by Quan Deng, Qiang Liu

“…Experimental results show that, when tested on the Xilinx Alveo U200, the proposed accelerator achieves a performance of 9.51 ns/day for the Tersoff simulation in a 55,296‐atom system, which is a 2.00× increase in performance when compared to Intel I7‐8700K and 1.70× to NVIDIA Tesla K40c under the same test case. …”
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Creation and interpretation of machine learning models for aqueous solubility prediction by Minyi Su, Enric Herrero

“…From the interpretability perspective, fragment-based coloring offers a more robust interpretation than atom-based coloring and that normalizing the values further improves it. …”
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(η6-Benzene)chlorido[2-(pyridin-2-yl)quinoline-κ2N,N′]ruthenium(II) tetrafluoridoborate by Manikandan Varadhan, Ibanpynhunlang Passi, Thangaraja Chinnathangavel, Venugopal Rajendiran

“…In the coordination sphere, the η6-binding benzene ligand coordinates with the central RuII atom occupying the ‘seat’ of the stool with a metal-to-centroid distance of 1.695 (17) Å, while the chelate ligand L coordinates with its N atoms and, together with the Cl ligand, defines the ‘legs’ of the stool. …”
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