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                <text>&lt;strong&gt;Structural, magnetic and electronic properties of LaNi0.5Fe0.5O3 in the temperature range 5&amp;ndash;1000 K&lt;/strong&gt;</text>
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                <text>The structure, magnetism, transport and thermal expansion of the perovskite oxide LaNi0.5Fe0.5O3 were studied over a wide range of temperatures. Neutron time-of-flight data have shown that this compound undergoes a first-order phase transition between &amp;sim;275 and &amp;sim;310 K. The structure transforms from orthorhombic (Pbnm) at low temperatures to rhombohedral (R3&amp;macr;c) above room temperature. This phase transition is the cause for the previously observed co-existence of phases at room temperature. The main structural modification associated with the phase transition is the change of tilting pattern of the octahedra from a+b&amp;minus;b&amp;minus; at low temperatures to a&amp;minus;a&amp;minus;a&amp;minus; at higher. Magnetic data strongly suggests that a spin-glass magnetic state exists in the sample below 83 K consistent with the absence of magnetic ordering peaks in the neutron data collected at 30 K. At high temperatures the sample behaves as a small polaron electronic conductor with two regions of slightly different activation energies of 0.07 and 0.05 eV above and below 553 K, respectively. The dilatometric data show an average thermal expansion coefficient of 14.7&amp;times;10&amp;minus;6 K&amp;minus;1 which makes this material compatible with frequently used electrolytes in solid oxide fuel cells.</text>
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                <text>Journal of Solid State Chemistry v. 181, no 8, 2008. -- p. 1833-1839</text>
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                <text>This computational study investigated germanene nanotubes (GeNTs) using density functional theory (DFT) simulations to comprehend their structural, mechanical, and electronic properties. The analysis includes armchairs and zigzag GeNTs with diameters from ~7 to ~221 &amp;Aring;. It explores their relative stabilities, band structures, density of states, effective mass carriers, and piezoelectric and elastic constants. As a result, it is highlighted that smaller nanotube diameters exhibit higher instability than larger ones due to increased structural strain produced by higher curvature. An intriguing behavior is observed for diameters greater than 25 &amp;Aring;, with negative strain energies. The quantum confinement effect significantly influences the electronic properties of GeNTs, leading to increased band gap energy for smaller nanotubes. The band gap energy of armchair nanotubes has a decreasing behavior as the diameter increases. In contrast, for zigzag nanotubes, the band gap energy increases to ~13 &amp;Aring; diameter and then decreases, reaching a band gap energy of 0.08 eV. Regarding mechanical properties, smaller GeNTs exhibit significantly lower elastic constants (C11). As the diameter increases, C11 values converge around 114 GPa for both armchair and zigzag GeNTs. Only the zigzag GeNTs exhibit piezoelectricity. Carrier effective masses decrease with increasing diameter, enhancing carrier mobility for larger-diameter GeNTs. The hereinreported findings provide valuable insights into the properties of germanene nanotubes, demonstrating their promising potential for nanoscale device applications and inspiring further research and synthesis of germanenerelated systems.</text>
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                <text>&lt;strong&gt;Structure and size-dependent vibrational and thermal properties of Ni clusters: A systematic ab initio approach&lt;/strong&gt;</text>
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                <text>There is scarce information on the vibrational and thermal properties of small Ni clusters. Here, the outcomes of ab initio spin-polarized density functional theory calculations on the size and geometry effects upon the vibrational and thermal properties of Nin (n = 13 and 55) clusters, are discussed. For theses clusters a comparison is presented between the closed shell symmetric octahedral (Oh) and the icosahedral (Ih) geometries. The results indicate that the Ih isomers are lower in energy. Besides, ab initio molecular dynamics runs at T = 300K show that Ni13 and Ni55 clusters transform from their initial Oh geometries towards the corresponding Ih ones. For Ni13, we also consider the lowest energy less symmetric layered 1-3-6-3 structure, and the cuboid, recently observed experimentally for Pt13, which is competitive in energy but is unstable, as phonon analysis reveals. We calculate their vibrational density of states (&amp;nu;DOS) and heat capacity, and compare with the Ni FCC bulk counterpart. The characteristic features of the &amp;nu;DOS curves of these clusters are interpreted in terms of the clusters&amp;rsquo; sizes, the interatomic distance contractions, the bond order values as well as the internal pressure and strains of the clusters. We find that the softest possible frequency of the clusters is size and structure-dependent, being the smallest for the Oh ones. We identify mostly shear, tangential type displacements involving mainly surface atoms for the lowest frequency of the spectra of both Ih and Oh isomers. For the maximum frequencies of these clusters the central atom shows anti-phase movements against groups of nearest neighbor atoms. An excess of heat capacity at low temperatures with respect to the bulk is found, while at high temperatures a constant limiting value, close but lower to the Dulong and Petit value, is determined.</text>
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                <text>&lt;strong&gt;Maldonado, A.S.&lt;/strong&gt;</text>
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                <text>&lt;strong&gt;Faccio, R.&lt;/strong&gt;</text>
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&lt;p&gt;&lt;strong&gt;Informaci&amp;oacute;n sobre Derechos de Autor&lt;/strong&gt;&lt;/p&gt;&#13;
&lt;p&gt;(Por favor lea este aviso antes de abrir los documentos u objetos)&lt;/p&gt;&#13;
&lt;p&gt;&lt;strong&gt;La legislaci&amp;oacute;n uruguaya protege el derecho&lt;/strong&gt;&amp;nbsp;de autor sobre toda creaci&amp;oacute;n literaria, cient&amp;iacute;fica o art&amp;iacute;stica, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeci&amp;oacute;n a lo establecido por el derecho com&amp;uacute;n y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006)&lt;/p&gt;&#13;
&lt;p&gt;&lt;strong&gt;ADVERTENCIA -&lt;/strong&gt;&amp;nbsp;La consulta de este documento queda condicionada a la aceptaci&amp;oacute;n de las siguientes condiciones de uso: Este documento es &amp;uacute;nicamente para usos privados enmarcados en actividades de investigaci&amp;oacute;n y docencia. No se autoriza su reproducci&amp;oacute;n con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilizaci&amp;oacute;n o cita de partes debe indicarse el nombre de la persona autora.&lt;/p&gt;&#13;
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                <text>The variable VHH domains of camelid single chain antibodies have been useful in numerous biotechnology applications due to their simplicity, biophysical properties, and abilities to bind to their cognate antigens with high affinities and specificity. Their interactions with proteins have been well‐studied, but considerably less work has been done to characterize their ability to bind haptens. A high‐resolution structural study of three nanobodies (T4, T9, and T10) which have been shown to bind triclocarban (TCC, 3‐(4‐chlorophenyl)‐1‐(3,4‐dichlorophenyl)urea) with near‐nanomolar affinity shows that binding occurs in a tunnel largely formed by CDR1 rather than a surface or lateral binding mode seen in other nanobody‐hapten interactions. Additional significant interactions are formed with a non‐hypervariable loop, sometimes dubbed “CDR4”. A comparison of apo and holo forms of T9 and T10 shows that the binding site undergoes little conformational change upon binding of TCC. Structures of three nanobody‐TCC complexes demonstrated there was not a standard binding mode. T4 and T9 have a high degree of sequence identity and bind the hapten in a nearly identical manner, while the more divergent T10 binds TCC in a slightly displaced orientation with the urea moiety rotated approximately 180° along the long axis of the molecule. In addition to methotrexate, this is the second report of haptens binding in a tunnel formed by CDR1, suggesting that compounds with similar hydrophobicity and shape could be recognized by nanobodies in analogous fashion. Structure‐guided mutations failed to improve binding affinity for T4 and T9 underscoring the high degree of natural optimization.&#13;
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                <text>&lt;strong&gt;Tabares da Rosa, Sof&amp;iacute;a&lt;/strong&gt;</text>
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                <text>&lt;strong&gt;Wogulis, Linda A.&lt;/strong&gt;</text>
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                <text>Journal of Molecular Recognition 2018.--p. 1-9.--e2755</text>
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                <text>&lt;p&gt;&lt;strong&gt;Informaci&amp;oacute;n sobre Derechos de Autor&lt;/strong&gt;&lt;/p&gt;&#13;
&lt;p&gt;(Por favor lea este aviso antes de abrir los documentos u objetos)&lt;/p&gt;&#13;
&lt;p&gt;&lt;strong&gt;La legislaci&amp;oacute;n uruguaya protege el derecho&lt;/strong&gt; de autor sobre toda creaci&amp;oacute;n literaria, cient&amp;iacute;fica o art&amp;iacute;stica, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeci&amp;oacute;n a lo establecido por el derecho com&amp;uacute;n y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006)&lt;/p&gt;&#13;
&lt;p&gt;&lt;strong&gt;ADVERTENCIA -&lt;/strong&gt; La consulta de este documento queda condicionada a la aceptaci&amp;oacute;n de las siguientes condiciones de uso: Este documento es &amp;uacute;nicamente para usos privados enmarcados en actividades de investigaci&amp;oacute;n y docencia. No se autoriza su reproducci&amp;oacute;n con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilizaci&amp;oacute;n o cita de partes debe indicarse el nombre de la persona autora.&lt;/p&gt;</text>
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                <text>The interaction of lanthanide ions with biologically active ligands is of the utmost relevance to understand and develop new complexes based on these ions. In this paper the thermodynamic and structural properties of Ln(III) complexes with amino acids and peptides is critically reviewed. Mixed-ligand and heteropolynuclear complexes containing amino acids or peptides in the coordination sphere are also included. Equilibrium data in aqueous solution have been collected, showing the formation of species with low thermodynamic stability. The solid state structures are dominated by the formation of carboxylate bridges which connect lanthanide cations. Different nuclearities are found, from discrete dimers to infinite 2D structures.</text>
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                <text>&lt;strong&gt;Structure elucidation of Triterpenoid Saponins found in an immunoadjuvant preparation of Quillaja brasiliensis using mass spectrometry and 1H and 13C NMR spectroscopy&lt;/strong&gt;</text>
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                <text>An immunoadjuvant preparation (named Fraction B) was obtained from the aqueous extract of Quillaja brasiliensis leaves, and further fractionated by consecutive separations with silica flash MPLC and reverse phase HPLC. Two compounds were isolated, and their structures elucidated using a combination of NMR spectroscopy and mass spectrometry. One of these compounds is a previously undescribed triterpene saponin (Qb1), which is an isomer of QS-21, the unique adjuvant saponin employed in human vaccines. The other compound is a triterpene saponin previously isolated from Quillaja saponaria bark, known as S13. The structure of Qb1 consists of a quillaic acid residue substituted with a -D-Galp-(1!2)-[ -D-Xylp-(1!3)]- -D-GlcpA trisaccharide at C3, and a -D-Xylp-(1!4)- -L-Rhap-(1!2)-[ -L-Arap-(1!3)]- -D-Fucp moiety at C28. The oligosaccharide at C28 was further substituted at O4 of the fucosyl residue with an acyl group capped with a -D-Xylp residue.</text>
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&lt;p&gt;&lt;span&gt;(Por favor lea este aviso antes de abrir los documentos u objetos)&lt;/span&gt;&lt;/p&gt;&#13;
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                <text>First |b we describe the isolation of three new diterpenoids with a hydroazulene skeleton |b dictyotriol C(1)&amp;nbsp; D(2) |b and E(3). as well as the previously known pachydictyol A(4)&amp;nbsp; dictyol B(5) dictyol C(6)&amp;nbsp; and dictyotadiol(7)&amp;nbsp; from a Dictyota sp. The structures of the new diterpenoids 1-3 were proposed on the basis of their spectral data and confirmed by chemical transformation of dictyol B(5). This is followed by absolute stereochemistries of the new compounds as well as that of the known dictyol B(5) and dictyotadiol (7) were determined. These absolute configurations were opposite to that reported for pachydictyol A(4).</text>
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&lt;p&gt;&lt;strong&gt;ADVERTENCIA -&lt;/strong&gt; La consulta de este documento queda condicionada a la aceptación de las siguientes condiciones de uso: Este documento es únicamente para usos privados enmarcados en actividades de investigación y docencia. No se autoriza su reproducción con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilización o cita de partes debe indicarse el nombre de la persona autora.&lt;/p&gt;</text>
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                <text>&lt;strong&gt;Structure of solidagenone&lt;/strong&gt;</text>
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                <text>Solidagenone |b there are two independent molecules in the asymmetric unit which are almost identical. The A ring in both molecules are slightly distorted chairs. The B rings have a sofa conformation. The two fused rings show a cis form of coupling. Despite the disorder both furan rings are planar. The hydroxyl groups are involved in hydrogen bonds with the carbonyl O atoms.</text>
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                <text>&lt;p&gt;An experimental investigation of the structure and crystal-chemistry of the triple perovskite BaSr2MgTa2O9 is reported. Polycrystalline BaSr2MgTa2O9 was synthesized via solid-state reaction and its structure quantitatively probed at 10 and 300 K using neutron diffraction. Monoclinic (A2/m, a0 b&amp;ndash; b&amp;ndash;) and trigonal structural models (P3c1, a&amp;ndash;a&amp;ndash;a&amp;ndash;) were fit to diffraction data. The former was found to correctly reproduce experimental intensities, while the latter failed to do so. This difference is attributed to the ability of the monoclinic model to accurately reflect octahedral tilting. BaSr2MgTa2O9 features corner-sharing MgO6 and TaO6 octahedra with barium and strontium cations occupying cubooctahedral holes. Barium and strontium are disordered over the A site, whereas B site cations magnesium and tantalum are ordered. Chemical substitution of strontium for barium in Ba3MgTa2O9 induces tilting of MgO6 and TaO6 octahedra in two directions and geometric distortions&lt;br /&gt;of MgO6 octahedra.&lt;/p&gt;</text>
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                <text>&lt;strong&gt;Imer, Marcos R.&lt;/strong&gt;</text>
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                <text>Journal of Solid State Chemistry v. 306, 2022. -- e122710</text>
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                <text>&lt;p dir="ltr"&gt;&lt;strong&gt;Informaci&amp;oacute;n sobre Derechos de Autor&lt;/strong&gt;&lt;/p&gt;&#13;
&lt;p dir="ltr"&gt;(Por favor lea este aviso antes de abrir los documentos u objetos)&lt;/p&gt;&#13;
&lt;p dir="ltr"&gt;&lt;strong&gt;La legislaci&amp;oacute;n uruguaya protege el derecho de autor&lt;/strong&gt;&amp;nbsp;sobre toda creaci&amp;oacute;n literaria, cient&amp;iacute;fica o art&amp;iacute;stica, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeci&amp;oacute;n a lo establecido por el derecho com&amp;uacute;n y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006)&lt;/p&gt;&#13;
&lt;span id="docs-internal-guid-9d2103f7-7fff-c813-00c7-2528fd4891ff"&gt;&lt;strong&gt;ADVERTENCIA:&lt;/strong&gt;&amp;nbsp;La consulta de este documento queda condicionada a la aceptaci&amp;oacute;n de las siguientes condiciones de uso: Este documento es &amp;uacute;nicamente para usos privados enmarcados en actividades de investigaci&amp;oacute;n y docencia. No se autoriza su reproducci&amp;oacute;n con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilizaci&amp;oacute;n o cita de partes debe indicarse el nombre de la persona autora.&lt;/span&gt;</text>
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                <text>10.1016/j.jssc.2021.122710</text>
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        <name>Difracción de neutrones</name>
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                <text>&lt;strong&gt;Structure of vincamedine&lt;/strong&gt;</text>
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                <text>&lt;p&gt;Two general methods of synthesis have been developed for the preparation of long-chain beta-diketones. The first relies on malonate-type alkylation of acid chlorides derived from fatty acids, while the second, more direct method, involves coupling and subsequent hydrolysis of long-chain acetylenes with acid chlorides of fatty acids.&lt;/p&gt;</text>
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                <text>Acta Crystallographica C v. C43, , 1987. -- p. 1981-1983</text>
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                <text>Reevaluation of 13C NMR data in combination with X-ray diffraction and VCD studies led us to reassign the structure of (&amp;minus;)-epi-presilphiperfolan-1-ol (1), isolated from Anemia tomentosavar.anthriscifolia, to (&amp;minus;)-9-epi-presilphiperfolan-1-ol (2) and to establish its absolute configuration as 1S,4S,7R,8R,9S.&lt;br /&gt;&lt;br /&gt;</text>
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                <text>The eukaryotic translation Elongation Factor 2 (eEF2) is an essential enzyme in protein synthesis. eEF2 contains a unique modification of a histidine (His699 in yeast; HIS) into diphthamide (DTA), obtained via 3-amino-3-carboxypropyl (ACP) and diphthine (DTI) intermediates in the biosynthetic pathway. This essential and unique modification is also vulnerable, in that it can be efficiently targeted by NAD+-dependent ADP-ribosylase toxins, such as diphtheria toxin (DT). However, none of the intermediates in the biosynthesis path is equally vulnerable against the toxins. This study aims to address the different susceptibility of DTA and its precursors against bacterial toxins. We have herein undertaken a detailed in silico study of the structural features and dynamic motion of different His699 intermediates along the diphthamide synthesis pathway (HIS, ACP, DTI, DTA). The study points out that DTA forms a strong hydrogen bond with an asparagine which might explain the ADP-ribosylation mechanism caused by the diphtheria toxin (DT). Finally, in silico mutagenesis studies were performed on the DTA modified protein, in order to hamper the formation of such a hydrogen bond. The results indicate that the mutant structure might in fact be less susceptible to attack by DT and thereby behave similarly to DTI in this respect.</text>
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                <text>Electronic, lipophilic and steric descriptors included in QSAR-2D and -3D are analyzed for a set of ortho- and para-naphthoquinones that have proved to be powerful oxidative agents with potent trypanocidal activities specially against Leptomonas seymouri and Trypanosoma cruzi. Electronic properties are calculated by means of semiempirical (PM3), ab initio (HF/3-21G) and density functional theory (B3LYP/6-31 + G&amp;lowast;) methodologies. Three different electronic states, neutral quinones, hydroquinones and semiquinones, are studied to investigate if any one of them are statistically related with the biological activities. The best correlations were obtained at the B3LYP level of theory because it includes electronic correlation.&lt;br /&gt;&lt;br /&gt;The QSAR-2D indicates that the best trypanocidal growth inhibitors are molecules in the semiquinone electronic state, with the following properties: (a) high negative value of EHOMO, (b) high negative charge in the oxygen atoms of the carbonyl groups, (c) high positive charge in the carbon atom of one of carbonyl moieties and (d) high electronegativity (&amp;chi;). In a complementary way, the QSAR-3D indicates that the electrostatic field correlates with trypanocidal activity and the presence of bulk moieties would increase activity.&lt;br /&gt;&lt;br /&gt;The idea of comparing the three electronic states may prove to be of most importance in the general strategy to the design of new trypanocidal drugs. In fact, the experimental results showed that semiquinone is the one really statistically relevant indicating a clear connection between biochemical and theoretical aspects. Finally, we demonstrated that to be a good anti-trypanosomatid compound, the molecule must be a good electron acceptor to reach easily the essential semiquinone state. We expect that the present results motivate new experimental as well as theoretical investigations that confirm our findings.&lt;br /&gt;&lt;br /&gt;</text>
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