Density Functional Theory Study on Conformers of Benzoylcholine Chloride by Mustafa Karakaya, Fatih Ucun, Ahmet Tokatlı

“…The optimized molecular structures and vibrational frequencies and also gauge including atomic orbital (GIAO) 1H and 13C NMR shift values of benzoylcholine chloride [(2-benzoyloxyethyl) trimethyl ammonium chloride] have been calculated using density functional theory (B3LYP) method with 6-31++G(d) basis set. …”
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Synthesis of Magnetic Halloysite Composites for the Effective Removal of Tetracycline Hydrochloride from Aqueous Solutions by Weisheng Guan, Xu Wang, Jianming Pan, Junru Lei, Ya Zhou, Chenchen Lu, Yongsheng Yan

“…The synthesized composites were characterized by the following methods: Fourier transform infrared, X-ray diffraction, transmission electron microscopy, vibrating sample magnetometry and atomic absorption spectrometry. Our study results indicated that MHNTs have strong magnetic (Ms = 34.02 emu/g) and low leakage properties. …”
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Water-regulated viscosity-plasticity phase transitions in a peptide self-assembled muscle-like hydrogel by Yu Fang, Junhui Shi, Juan Liang, Dan Ma, Huaimin Wang

“…Cryogenic electron microscopy (Cryo-EM) analysis unravels the three-dimensional structure of the liquid-crystal fiber (elongated helix with C2 symmetry) at an atomic resolution. The multiscale mechanics of this material depend on the specificity of the molecular structure, and the water-controlled hierarchical and sophisticated self-assembly.…”
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Physical Properties of Electrode Materials of Rechargeable Lithium Ion Batteries via DFT Calculations by Zeinab Saeedi Pour, Jaafar Jalilian, Seiyed Hamid Reza Shojaei

“…The effect of adding the Hubbard parameter on the band structure as well as the partial density of states were investigated and the contribution of different atoms in the total density of states was investigated separately. …”
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Assessment of an effervescent breakup model for Lagrangian simulations of real fuel sprays by Francesco Duronio, Anqi Zhang, Le Zhao, Angelo De Vita

“…Flash boiling drastically alters the characteristics of spray atomization and plume structure, which could impose challenges for modern propulsion systems design regarding fuel/air mixture formation and emission performances. …”
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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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Influence of Excitation Frequency on Raman Modes of Thin Films by A. Dixit, J. S. Thakur, V. M. Naik, R. Naik

“…We found that the energies of longitudinal optical modes (A1(LO) and 2A1(LO)) vary nonlinearly unlike the E2 mode with increasing Ga atomic fraction. A Raman mode ~540 cm−1 was observed in all films with low energy red laser excitation but was absent with green laser excitation. …”
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Unexpected stability of the iron(II) complex by an asymmetrical Schiff base from Fe(III): structure, magnetic and Mössbauer investigations by Dawit Tesfaye, Mamo Gebrezgiabher, Jonas Braun, Taju Sani, Sebastien Diliberto, Pascal Boulet, Nandakumar Kalarikkal, Christopher E. Anson, Annie K. Powell, Madhu Thomas

“…The asymmetric ligand L coordinates in a tridentate fashion through its pyridyl, azomethine and amino nitrogen atoms, generating a distorted octahedral geometry around the central metal ion. …”
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Synthesis and Characterization of Cross-linkable Viologen Derivatives by Şölen Ayaşlıgil, Sermet Koyuncu

“…Thin films of ALV-Br salt were then spray coated in the presence of a tetrathiol-based crosslinker (pentaerythritol tetrakis(3-mercapto-propionate).In the final step, the surface morphology of the crosslinked thin film was examined by Atomic force microscopy (AFM) and compared with the results of the non-crosslinked one. …”
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Coordinated conformational changes in P450 decarboxylases enable hydrocarbons production from renewable feedstocks by Wesley Cardoso Generoso, Alana Helen Santana Alvarenga, Isabelle Taira Simões, Renan Yuji Miyamoto, Ricardo Rodrigues de Melo, Ederson Paulo Xavier Guilherme, Fernanda Mandelli, Clelton Aparecido Santos, Rafaela Prata, Camila Ramos dos Santos, Felippe Mariano Colombari, Mariana Abrahão Bueno Morais, Rodrigo Pimentel Fernandes, Gabriela Felix Persinoti, Mario Tyago Murakami, Leticia Maria Zanphorlin

“…Combining X-ray crystallography, molecular dynamics simulations, and machine learning, we have identified intricate molecular rearrangements within the active site that enable the Cβ atom of the substrate to approach the heme iron, thereby promoting oleate decarboxylation. …”
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Carbazole Containing Copolymers: Synthesis, Characterization, and Applications in Reversible Holographic Recording by Bénédicte Mailhot-Jensen, Stefan Robu, Agnès Rivaton, Jean-François Pilichowski, Arcadi Chirita, Ekaterina Chilat, Galina Dragalina

“…The surface of microstructured samples has been characterized by atomic force microscopy analysis. It is shown that via a photothermoplastic recording process, it is possible to record and read holograms practically in real time (~3 s) with a diffraction efficiency of 10% and a spatial resolution higher than 1000 mm−1.…”
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Distinguishing local isomorphism classes in quasicrystals by high-order harmonic spectroscopy by Jia-Qi Liu, Xue-Bin Bian

“…The results reveal that: (i) harmonic spectra from different parts of a quasicrystal are identical, even though their atomic arrangements vary significantly. (ii) The harmonic yields of diverse local isomorphism classes exhibit variations, providing a way to distinguish local isomorphism classes. …”
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Characterization of a Compound Starch-Based Adsorbent for Alcohol—Water Azeotrope Dehydration by Jinsheng Sun, Wenping Wang, Pei Wang, Hao Lv, Xubo Luo, Hong Gao

“…A comparison of the results from the IGC and batch adsorption experiments of the three azeotrope systems suggested that the separation factors increased with decreasing alcohol polarities and increasing numbers of alcohol carbon atoms, which may be related to the transport properties and strength of the interactions between the alcohol and free OH groups on the glucose units in the CSA. …”
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6-Bromoindole- and 6-Bromoindazole-Based Inhibitors of Bacterial Cystathionine γ-Lyase Containing 3-Aminothiophene-2-Carboxylate Moiety by Roman A. Novikov, Dmitry N. Platonov, Alexander Yu. Belyy, Konstantin V. Potapov, Maxim A. Novikov, Yury V. Tomilov, Olga I. Kechko, Tatiana A. Seregina, Anastasia S. Zemskaya, Pavel N. Solyev, Vladimir A. Mitkevich

“…Their syntheses are based on 6-bromoindole, 6-bromoindazole and methyl 5-(bromomethyl)-3-((ethoxycarbonyl)amino)thiophene-2-carboxylate as the main building blocks, assembling the rest of the heterocyclic system on their basis at the nitrogen atom. We assessed the ability of the new inhibitors to potentiate the antimicrobial activity of gentamicin.…”
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Thin hafnia layer on silicon – Study of interfacial charging and charge transfer by resistometry and photoelectrochemistry by Aldis Šilėnas, Laurynas Staišiūnas, Putinas Kalinauskas, Konstantinas Leinartas, Asta Grigucevičienė, Andžej Lučun, Skirmantė Tutlienė, Eimutis Juzeliūnas

“…Here, interfacial charging in atmosphere of crystalline p-Si with thin hafnia layers deposited using atomic layer deposition and sol–gel techniques were studied by means of the transverse electric resistometry. …”
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Abnormal chirality in antiferromagnetic resonance modes of van der Waals 2D magnets by Chao Chen, Cuixiu Zheng, Shanshan Hu, Hao-Hsuan Chen, Jianwei Zhang, Yaowen Liu

“…These findings provide valuable insights into the intrinsic antiferromagnetic resonance characteristics of atomically thin vdW materials and their potential implications for the development of spintronic devices.…”
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Synthesis of Nitrogen-Doped Carbon Nanocoils with Adjustable Morphology using Ni–Fe Layered Double Hydroxides as Catalyst Precursors by Tomohiro Iwasaki, Masashi Tomisawa, Takuma Yoshimura, Hideya Nakamura, Masao Ohyama, Katsuya Asao, Satoru Watano

“…The adjustable ranges of the coil diameter, coil pitch, fibre diameter, and nitrogen content were confirmed to be approximately 500±100 nm, 600±100 nm, 100±20 nm, and 1.1±0.3 atom%, respectively.…”
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Concentration of Cd, Pb, Hg, and Se in Different Parts of Human Breast Cancer Tissues by Mehrnoosh Mohammadi, Alireza Riyahi Bakhtiari, Saber Khodabandeh

“…The aim of this study is to determine the concentration of cadmium, lead, mercury, and selenium in separated parts of tegmen, tumor, tumor adiposity, and tegmen adiposity of 14 breast cancer tissues which have been analyzed by graphite furnace atomic absorption (AA-670) and ICP-OES (ULTIMA 2CE). …”
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Synthesis, Characterization, Antioxidant, and Antibacterial Studies of Some Metal(II) Complexes of Tetradentate Schiff Base Ligand: (4E)-4-[(2-{(E)-[1-(2,4-Dihydroxyphenyl)ethylide... by Ikechukwu P. Ejidike, Peter A. Ajibade

“…FTIR confirmed the ligand coordinates the metal ion to form mononuclear complex via the oxygen and nitrogen atoms of the phenolic group and azomethine group, respectively. …”
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Accurate Dehydrogenation Enthalpies Dataset for Liquid Organic Hydrogen Carriers by Hassan Harb, Sarah N. Elliott, Logan Ward, Ian T. Foster, Stephen J. Klippenstein, Larry A. Curtiss, Rajeev Surendran Assary

“…Abstract This contribution presents a comprehensive extension of the QM9 dataset (originally at 133 K molecules) with the calculation of G4MP2 enthalpies for 9,841 molecules, featuring up to nine heavy atoms. We present QM9-LOHC, a (de)hydrogenation dataset of 10,373 reactions, including a minimum of 5.5% weight hydrogen storage capacity in line with the Department of Energy standards for Liquid Organic Hydrogen Carriers (LOHC). …”
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