Impact of Molecular and Crystal Structure on the Melting Points in Halo-Substituted Phenyl-Quinazolinones by Ivica Đilović, Nenad Judaš, Mario Komar, Maja Molnar, Marta Počkaj, Tomislav Balić

“…Regarding the halogen atom type, the order of melting points is Cl ≈ Br > F > I for enantiopure and Br > I ≈ Cl > F for racemic compounds. …”
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Antioxidant Properties of Lapachol and Its Derivatives and Their Ability to Chelate Iron (II) Cation: DFT and QTAIM Studies by Djafarou Ngouh Pajoudoro, Daniel Lissouck, Baruch Ateba Amana, Joseph Zobo Mfomo, A. E. B. Abdallah, Alfred Aristide Flavien Toze, Désiré Bikele Mama

“…In this latter tridentate coordination in gas phase, the topological analysis of complexes exhibits the fact that the electron density is concentrated between the O3 oxygen atom of the ligand attached to Fe2+ and this metal cation. …”
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Characteristics of the IBEX Ribbon and Their Implications for a Source Region Outside the Heliopause by Sung Jun Noh, Daniel B. Reisenfeld, Lauren J. Beesley, Yue Chen, Fan Guo, Herbert O. Funsten, Paul H. Janzen, Thomas K. Kim, Asher Merrill, Dave Osthus, Nehpreet K. Walia, Eric J. Zirnstein

“…This paper presents a comprehensive exploration of the Interstellar Boundary Explorer energetic neutral atom (ENA) ribbon, focusing on its spatial and temporal variations over 14 yr. …”
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A DFT study of lithium intercalation and metallization on oxygen-vacancy containing TiO2(110) by J. Juan, M.G. Sandoval, P. Bechthold, E.A. González, P.V. Jasen

“…When N-lithium (N = 1, 2, 3) is considered in the defective system, the bonding order of Li atoms increases with the amount of adsorbed alkali metal atoms. …”
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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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The Gas-Sensing Properties of Ag-/Au-Modified Ti₃C₂T_x (T=O, F, OH) Monolayers for HCHO and C₆H₆ Gases by Xinghua Qi, Bahadar Nawab Khattak, Arif Alam, Wenfu Liu, Yingang Gui

“…Based on density functional theory calculations, this study analyzed the gas-sensing performance of Ti₃C₂T_x (T=O, F, OH) monolayers modified with precious metal atoms (Ag and Au) for HCHO and C₆H₆ gas molecules. …”
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Revealing enhanced dilution effect of conjugated polymers in partially miscible blends by Hongbo Chen, Ming Hu, Yuehua Zhao, Kaixuan Lyu, Yushuai Xu, Yuansheng Sun, Zhiyuan Xie, Jinying Huang, Dapeng Wang

“…In this work, we propose a cascade analysis by combining multiple fluorescence microscopic techniques and all‐atom molecular dynamics simulations to study the solid‐to‐solid dilution of poly[2‐methoxy‐5‐(2‐ethylhexyloxy)‐1,4‐phenylenevinylene] (MEH‐PPV) in MEH‐PPV/polystyrene (PS) blends and MEH‐PPV/poly(vinylcarbazole) (PVK) blends. …”
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<i>o</i>-Halogenation and -Alkoxylation of Phenylglycine Derivatives by Pd-Mediated C-H Functionalization: Scope and Limitations by Eduardo Laga, Sonia Nieto, Carlos Cativiela, Esteban P. Urriolabeitia

“…The reaction is general and tolerates a variety of functional groups (R₁ to R₄) at the aryl ring, the Cα, and the N atom. On the other hand, the reaction of [Pd(μ-Cl)(C₆H₃R₁C(R₂)(R₃)N(R₄)₂]₂ (<b>1</b>) with PhI(OAc)₂ in the presence of a variety of alcohols R₅OH (<b>4</b>) gives the o-alkoxylated phenylglycines C₆H₃(OR₅)R₁C(R₂)(R₃)N(R₄)₂ (<b>5</b>), also as a general process. …”
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SOLEDGE3X full vessel plasma boundary simulations of ITER non-active phase plasmas by N. Rivals, P. Tamain, Y. Marandet, X. Bonnin, J.-S. Park, H. Bufferand, R.A. Pitts, G. Falchetto, H. Yang, G. Ciraolo

“…The erosion contributions from neutrals and ions are considered in each case, and the charge-exchange atoms fluxes and energy distributions are provided, highlighting the two atom populations (cold and charge-exchange).…”
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Theoretical study of the Sb-substitution effect on the optoelectronic properties of Cs2AgBiBr6 double perovskite by Lhouceine Moulaoui, Abdelhafid Najim, Marouane Archi, Mohamed Al-Hattab, Omar Bajjou, Anass Bakour, Youssef Lachtioui, Khalid Rahmani, Bouzid Manaut

“…We analyzed the structure of the double perovskite Cs2AgBiBr6 utilizing Density Functional Theory (DFT), adding different doping concentrations of the Sb atom (Cs2AgBi1-x SbxBr6, with x = 0.0625, 0.125, 0.1875). …”
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An Exceptionally Powerful, Radiatively Driven Ultrafast Outflow in the Rapidly Accreting AGN RE J1034+396 by Chloe S. Taylor, Daniel R. Wilkins, Steven W. Allen

“…Modelling of these data confirms the presence of the UFO and constrains its equivalent hydrogen column density, log N _H /(atom cm ^−2 ) = ${21.7}_{-0.2}^{+0.1}$ . The RGS data also reveal at least two warm absorber components with a modest outflow velocity ( $168{0}_{-50}^{+40}$ km s ^−1 ). …”
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Syntheses, structures and anticancer activities of CuII and ZnII complexes containing 1,1′-[(3-fluorophenyl)methylene]bis[3-(3-fluorophenyl)imidazo[1,5-a]pyridine] by Hai Le Thi Hong, Hau Nguyen Van, Duong Hoang Tuan, Hung Tran Quang, Tuan Dang Thanh, Luc Van Meervelt

“…The results reveal mononuclear structures in which the central metal atoms are coordinated by two N atoms from the imidazole rings and two Cl ligands. …”
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Disrupting the network of co-evolving amino terminal domain residues relieves mitochondrial calcium uptake inhibition by MCUb by Danielle M. Colussi, Ryan Grainger, Megan Noble, Taylor Lake, Murray Junop, Peter B. Stathopulos

“…Further, we conducted 1 μs all-atom molecular dynamics (MD) simulations in the presence and absence of Ca2+ and Mg2+ ions, not only finding increased MCU-NTD stability at high temperatures compared to MCUb-NTD but also discrete Ca2+-binding sites on the two domains. …”
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Fisiologi dan Gangguan Keseimbangan Natrium, Kalium dan Klorida serta Pemeriksaan Laboratorium by Rismawati Yaswir, Ira Ferawati

“…Hipoterjadi<br />bila konsentrasi elektrolit tersebut dalam tubuh turun lebih dari beberapa miliekuivalen dibawah nilai normal<br />dan hiper- bila konsentrasinya meningkat diatas normal.Pemeriksaan laboratorium untuk menentukan kadar<br />natrium, kalium dan klorida adalah dengan metode elektroda ion selektif, spektrofotometer emisi nyala,<br />spektrofotometer atom serapan, spektrofotometri berdasarkan aktivasi enzim, pemeriksaan kadar klorida dengan<br />metode titrasi merkurimeter, dan pemeriksaan kadar klorida dengan metode titrasi kolorimetrik-amperometrik.…”
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Molecular structures and adsorption of dyes on bismuth oxychloride surfaces using density functional theory and Monte Carlo dynamic simulation by Tadesse Lemma Wakjira, Abebe Belay Gemta, Kumneger Tadele, Gashaw Beyene Kassahun, Umer sherefedin, T. Gurumurthi, Tesfaye Feyisa

“…Moreover, the calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels of the dyes demonstrated that they have distinct electronic characteristics, with respective values of HOMO approximately −4.25, −5.70, and −5.53 eV respectively, whereas their corresponding LUMO levels were −4.25, −5.70, and −5.53 eV, respectively. Quantum theory of atoms in molecules analysis shows three critical points (atom, bond and ring) were observed in each dye. …”
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Septuple XBi2Te4 (X=Ge, Sn, Pb) intercalated MnBi2Te4 for realizing interlayer ferromagnetism and quantum anomalous hall effect by Ruixia Yang, Xiaoxiao Man, Jiahui Peng, Jingjing Zhang, Fei Wang, Fang Wang, Huisheng Zhang, Xiaohong Xu

“…Using first-principles calculations, we demonstrate that the p z orbital of the X atom mediates interactions between interlayer Mn atoms, enabling FM coupling. …”
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Tuning the selectivity of NH3 oxidation via cooperative electronic interactions between platinum and copper sites by Lu Chen, Xuze Guan, Zhaofu Fei, Hiroyuki Asakura, Lun Zhang, Zhipeng Wang, Xinlian Su, Zhangyi Yao, Luke L. Keenan, Shusaku Hayama, Matthijs A. van Spronsen, Burcu Karagoz, Georg Held, Christopher S. Allen, David G. Hopkinson, Donato Decarolis, June Callison, Paul J. Dyson, Feng Ryan Wang

“…Here, we report a bi-metallic surficial catalyst (PtSCuO/Al2O3) with improved Pt atom efficiency that overcomes the limitations of current catalysts. …”
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Effect of hard segment content on the phase separation and properties of hydroxyl-terminated polybutadiene thermoplastic polyurethane by Boxin Liu, Zhihao Niu, Zhanglei Wang, Yimin Wang, Hua Zou, Xiuying Zhao, Shikai Hu

“…A combination of analytical techniques was employed to elucidate the effect of hard segment content on phase separation. Additionally, all-atom molecular dynamics simulations were conducted to determine the number of hydrogen bonds. …”
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Isothermal section of the Ni-Mn-Sb ternary system at 773K by Ao W.-Q., Yu H.-Z., Liu F.-L., Liu F.-S., Li J.-Q., Du Y., Liu S.-H., Shi C.-Y.

“…However the five single phases in the Ni-Mn system and the two binary compounds MnSb and NiSb showed more or less homogeneity ranges formed by substitution of Mn and Sb for Ni atom. The Heusler compound μ (Ni2MnSb) has L21-type ordered structure with space group Fm-3m, a = 0.6017 nm. …”
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Synchronization of oestrus in different sheep breeds by progesterone+ecg and investigation of cholesterol and progesterone levels by Mehmet Uçar, Mustafa Gündoğan, Mehmet Özdemir, Mustafa Tekerli, Abdullah Eryavuz, Erdal Saban, Erhan Özenç

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