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                <text>&lt;p&gt;The genus Echinococcus of cestode parasites includes important pathogens of humans and livestock animals.&lt;br /&gt;Transcriptomic and genomic studies on E. granulosus and E. multilocularis uncovered striking expansion of monodomain Kunitz proteins. This expansion is accompanied by the specialization of some family members away from the ancestral protease inhibition function to fulfill cation channel blockade functions. Since cation channels are involved in immune processes, we tested the effects on macrophage physiology of two E. granulosus Kunitztype inhibitors of voltage-activated cation channels (Kv) that are close paralogs. Both inhibitors, EgKU-1 and EgKU-4, inhibited production of the Th1/Th17 cytokine subunit IL-12/23p40 by macrophages stimulated with&lt;br /&gt;the TLR4 agonist LPS. In addition, EgKU-4 but not EgKU-1 inhibited production of the inflammatory cytokine IL-&lt;br /&gt;6. These activities were not displayed by EgKU-3, a family member that is a protease inhibitor without known&lt;br /&gt;activity on cation channels. EgKU-4 potently inhibited macrophage proliferation in response to M-CSF, whereas EgKU-1 displayed similar activity but with much lower potency, similar to EgKU-3. We discuss structural differences, including a heavily cationic C-terminal extension present in EgKU-4 but not in EgKU-1, that may explain the differential activities of the two close paralogs.&lt;/p&gt;</text>
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                <text>Molecular and Biochemical Parasitology,&amp;nbsp;&amp;nbsp;v. 242, 2021. -- e111351</text>
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&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;</text>
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&lt;p&gt;(Por favor lea este aviso antes de abrir los documentos u objetos)&lt;/p&gt;&#13;
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&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 synthesis of new oxazolidinylthiazolidines bicycles, oxygen analogues of bisthiazolidines, also known as metallo-&amp;beta;-lactamase inhibitors is described. The reaction of &amp;beta;-aminoalcohols and 2,5-dihydroxy-1,4-dithiane led to oxazolidinylthiazolidines and/or dithioazabicycles as the main products. The distribution pattern depends mainly on the aminoalcohol substituents. In a one-pot reaction, four new bonds are formed in good yields and with high atom efficiency. When the oxazolidinylthiazolidines are formed, two stereogenic centres are generated with high enantiospecificity. The reaction mechanism is discussed based on crystallographic data and interconversion studies. Two oxazolidinylthiazolidines were evaluated as inhibitors of the potent lactamase NDM-1 and compound 4f displayed competitive inhibition with Ki = 1.6 &amp;plusmn; 0.6 &amp;mu;M.</text>
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                <text>A set of new aryloxy-quinones were synthesized and evaluated in vitro against the epimastigote form of Trypanosoma cruzi and their unspecific cytotoxicity was tested on murine macrophages J-774 cells. Most of these novel compounds were found to be much more potent and selective than the standard drug nifurtimox. Interestingly, 2-phenoxy-naphthoquinone 3b displayed a remarkable nanomolar inhibitory activity, IC50 = 20 nM, and a high selectivity index, SI = 625. The Epc1 was determined for the most interesting compounds and no correlation with the trypanosomicidal effect was found. Therefore, an in silico study was carried out to obtain a pharmacophoric model and quantitative structure&amp;ndash;trypanosomicidal activity relationship. The designed pharmacophore recognized the more potent and selective molecules, exhibiting five pharmacophoric features. A correlation coefficient R2 of 0.99 of pIC50 plotted against the predicted values indicated that the 3D-QSAR equation could be applied to further predictions of newly designed trypanosomicidal compounds</text>
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&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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&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>Expression of Tk antigen, a truncated carbohydrate antigen, was examined in helmith parasites. Using the monoclonal antibody LM389, this antigen was detected in extracts from Taenia hydatigena, Mesocestoides vogae (syn corti), and Taenia crassiceps. No reactivity was observed in Thysanosoma spp., Dipylidium caninum, Fasciola hepatica, and Nyppostrongylus brasiliensis. On the basis of their electrophoretic mobility, diVerent patterns of Tk-bearing glycoproteins were observed among T. hydatigena, M. corti and T. crassiceps by immunoblotting, with certain components resolved as broad bands typical of mucin-like glycoproteins. Most Tk-reactive material remained in the 0.6N perchloric acid-soluble fraction, conWrming that Tk epitopes are carried by mucin-type glycoproteins. Immunohistochemical analysis revealed that in T. hydatigena, Tk antigen is mainly expressed in the tegument, whereas in M. corti the reactivity was principally observed in the subtegumental parenchyma. The presence of a novel tumor-associated carbohydrate antigen in invertebrates, contributes to strengthen the notion that truncated mucin-type O-glycosylation is a normal phenomenon in parasitic worms and may help identify new biological characteristics of helminth parasites.</text>
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&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 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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(syn. corti) tetrathyridia cultures in the presence of sodium&#13;
taurocholate. Parasite clustering and segmentation&#13;
were observed as taurocholate-dependent effects in biphasic&#13;
and monophasic media, respectively, and both&#13;
were inhibited by a specific minimum inhibitory concentration&#13;
(m.i.c.) of the cestocidal drugs albendazol and&#13;
praziquantel. In the present study, we analysed the relationship&#13;
between clustering inhibition and drug toxicity&#13;
using praziquantel and a mouse experimental&#13;
infection. In an ‘‘in vitro–in vivo’’ trial, a significant&#13;
(ANOVA, P&lt;0.05) reduction was observed in the infectivity&#13;
of tetrathyridia previously cultured with praziquantel&#13;
m.i.c. (0.06 lg/ml) for 10 days. In an ‘‘in vivo–in&#13;
vitro’’ trial, the clustering of tetrathyridia recovered&#13;
from mice treated with praziquantel was found to be&#13;
markedly reduced: 22%, compared with 83% clustercontaining&#13;
wells of parasites from control mice. These&#13;
results show that the outcome of infection and the&#13;
suppression of taurocholate-induced clustering provide&#13;
consistent indications of praziquantel toxicity against&#13;
M. vogae, an observation confirmed by histological&#13;
studies. The easily recorded clustering inhibition of&#13;
M. vogae tetrathyridia in biphasic medium is a potentially&#13;
useful system for the assessment of drug toxicity&#13;
against cestode larvae.</text>
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                <text>Parasitology Research v. 89, no. 6, 2003. -- p. 467-472</text>
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&lt;p&gt;(Por favor lea este aviso antes de abrir los documentos u objetos)&lt;/p&gt;&#13;
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&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 main challenge for the development of a high efficiency supercapacitor is the electrode material. Developing electrode materials with high specific electrical capacitance and low electrical resistance enables an increase in the energy accumulated in the device. In addition, it is expected that the electrode material presents a simple procedure for preparation having low production cost and being environmentally friendly. This work is based on the deposition of silver nanoparticles on activated carbon felt (Ag@ACF) as a supercapacitor electrode. The samples were characterized by field emission gun scanning electron microscopy, X-ray diffraction, X-ray photoelectron spectroscopy and textural analysis. Supercapacitor behavior was evaluated by galvanostatic charge-discharge curves, cyclic voltammetry and electrochemical impedance spectroscopy using a symmetrical two-electrode Swagelok type cell, and three different aqueous solution electrolytes: 2 M H2SO4, 6 M KOH and 1 M Na2SO4. Ag@ACF presented a high specific capacitance in KOH, about 170 F g-1, which makes it an interesting material for supercapacitor electrodes and it showed good specific electrical capacitance, low resistance and high cyclability.</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;
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&lt;p&gt;(Por favor lea este aviso antes de abrir los documentos u objetos)&lt;/p&gt;&#13;
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&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;</text>
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                <text>&lt;strong&gt;Effect of Pt, Pd, Au and Ag on oxidation behaviour of Fe3Al intermetallic&lt;/strong&gt;</text>
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                <text>A study on the effect of the addition of 1 at-% noble elements such as Pt, Pd, Ag and Au on the oxidation resistance of Fe3Al intermetallic alloy has been carried out at 900, 1000 and 1100&amp;deg;C during 100 h. For comparison, the same tests were performed on a Ni-base alloy type Inconel 600. At all the tested temperatures, parabolic growth rate was observed for the different alloys. The effect of the different noble elements was not unique at the different tested temperature. Thus, at 900&amp;deg;C, addition of Ag increased the mass gain, whereas Pd decreased it; at 1000&amp;deg;C, however, the opposite was true. At 1100&amp;deg;C, the mass gain was decreased by adding Pt, but Pd was very detrimental. In most of the cases, the scales were predominantly formed by Al2O3 with minor amounts of Fe2O3. Scale spallation was found when the noble elements were randomly distributed on the surface, but when they were finely distributed, the scale did not spall. In all cases, the mass gain for Fe3Al alloy was lower than Inconel 600 type alloy.</text>
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                <text>&lt;a title="Curriculum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=8b2cacb0aafc512133624fa7b9bf174c" target="_blank"&gt;&lt;strong&gt;Salinas, Gustavo&lt;/strong&gt;&lt;/a&gt;</text>
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                <text>Corrosion Engineering Science and Technology v. 51, no. 3, 2016.-- p. 179-186</text>
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&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>Electronic structure calculations have been performed for the characterization of the different conformers of the herbicide metolachlor (MC), (2-chloro-N-(2-methyl-6-ethylphenyl)-N-(2-methoxy-1-methylethyl) acetamide), the radical structures obtained through the photo chemical breaking of the C&amp;ndash;Cl bond and the most important, experimentally identified mono-hydroxylated photo-fragmentation products. Only the S-metolachlor enantiomer that shows herbicide activity was studied. The goal of the study has been twofold. The first target has been the conformational analysis of the neutral molecule and the corresponding radical. Ten different conformers were identified for the S-metolachlor enantiomer, all of them exhibiting a near perpendicular disposition of the amidyl and the phenyl planes. They were classified into two families of minima depending on the orientation of the carbonyl group (either cis or trans with respect to the phenyl ring). All the minima in the S-cis family were found to lie higher than those in the S-trans family. The free energy of isomerization between the lowest minima of each family was found to be &amp;Delta;G0298&amp;thinsp;=&amp;thinsp;6.2 kcal/mol, while the isomerization barrier around the amide C&amp;ndash;N bond causing atropisomerism was calculated to be 34.9 kcal/mol (in good agreement with the experimental energy of activation, 36.9&amp;thinsp;&amp;plusmn;&amp;thinsp;3 kcal/mol) [45]. The second part of the work is devoted to the computational characterization of the most important isomeric forms of the metolachlor radical and the major photodegradation mono-hydroxylated metabolites formed through the coupling of the metolachlor radical with OH. Reaction enthalpies and free energies for the various hydroxylation pathways have been calculated. Based on their order, the relative significance of the various hydroxylation channels is justified and the preference in the phenyl ring hydroxylation is established. The lowest exothermicity value determined, &amp;minus;&amp;thinsp;5.8 kcal/mol at the M06/6-31&amp;thinsp;+&amp;thinsp;G(d,p) level, corresponds to phenyl group hydroxylation at the p-position with regard to C&amp;ndash;N bond, in excellent agreement with the experimental findings.</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>&lt;strong&gt;H&amp;ndash;Abstraction from Dimethyl Sulfide in the Presence of an Excess of Hydroxyl Radicals. A Quantum Chemical Evaluation of Thermochemical and Kinetic Parameters Unveil an Alternative Pathway to Dimethyl Sulfoxide&lt;/strong&gt;</text>
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                <text>Elucidation of the oxidation mechanism of naturally emitted reduced sulfur compounds, especially dimethyl sulfide, plays a central role in understanding background acid precipitation in the natural environment. Most frequently, theoretical studies of the addition and H-elimination reactions of dimethyl sulfide with hydroxyl radicals are studied considering the presence of oxygen that further reacts with the radicals formed in the initial steps. Although the reaction of intermediate species with additional hydroxyl radicals has been considered as part of the global mechanism of oxidation, little if any attention has been dedicated to the possibility of reactions of the initial radicals with a second &amp;bull;OH molecule. In this work, we performed a computational study using quantum-chemical methods, of the mechanism of H-abstraction from dimethyl sulfide under normal atmospheric conditions and in reaction chambers at different O2 partial pressure, including complete absence of oxygen. Additionally, important rate coefficients were computed using canonical and variational transition state theory. The rate coefficient for abstraction affords a 4.72 &amp;times; 10&amp;ndash;12 cm3 molecule&amp;ndash;1 s&amp;ndash;1 value, very close to the most recent experimental one (4.13 &amp;times; 10&amp;ndash;12 cm3 molecule&amp;ndash;1 s&amp;ndash;1). According to our best results, the initial methyl thiomethyl radical was obtained at &amp;minus;25.2 kcal/mol (experimentally &amp;minus;22.4 kcal/mol), and four important paths were identified on the potential energy surface. From the interplay of thermochemical and kinetic arguments, it was possible to demonstrate that the preferred product of the reaction of dimethyl sulfide with two hydroxyl radicals is actually dimethyl sulfoxide.</text>
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                <text>&lt;strong&gt;Salta, Zoi&lt;/strong&gt;</text>
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                <text>&lt;strong&gt;Lupi, Jacopo&lt;/strong&gt;</text>
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                <text>ACS Earth and Space Chemistry. v. 4, no. 3, 2020. -- p. 403-419</text>
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                <text>&lt;p&gt;&lt;strong&gt;Informaci&amp;oacute;n sobre Derechos de Autor&lt;/strong&gt; (Por favor lea este aviso antes de abrir los documentos u objetos)&lt;strong&gt; La legislaci&amp;oacute;n uruguaya protege el derecho de autor &lt;/strong&gt;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) ADVERTENCIA - 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>&lt;strong&gt;Energetics of the OH radical H-abstraction reactions from simple aldehydes and their geminal diol forms&lt;/strong&gt;</text>
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                <text>&lt;p&gt;Context Carbonyl compounds, especiallyaldehydes, emitted to the atmosphere, may suffer hydration in aerosols or water droplets in clouds. At the same time, they can react with hydroxyl radicals which may add or abstract hydrogen atoms from these species. The interplay between hydration and hydrogen abstraction is studied using density functional and quantum composite theoretical methods, both in the gas phase and in simulated bulk water. The H-abstraction from the aldehydic and geminal diol forms of formaldehyde, acetaldehyde, glycolaldehyde, glyoxal, methylglyoxal, and acrolein is studied to determine whether the substituent has any noticeable effect in the preference for the abstraction of one form or another. It is found that abstraction of the H-atom adjacent to the carbonyl group gives a more stable radical than same abstraction from the geminal diol in the case of formaldehyde, acetaldehyde, and glycolaldehyde. The presence of a delocalizing group in the C&amp;alpha; (a carbonyl group in glyoxal and methylglyoxal, and a vinyl group in acrolein), reverts this trend, and now the abstraction of the H-atom from the geminal diol gives more stable radicals. A further study was conducted abstracting hydrogen atoms from the other different positions in the species considered, both in the aldehydic and geminal diol forms. Only in the case of glycolaldehyde, the radical formed by H-abstraction from the &amp;ndash;CH2OH group is more stable than any of the other radical species. Abstraction of the hydrogen atom in one of the hydroxyl groups in the geminal diol is equivalent to the addition of the &amp;bull;OH radical to the aldehyde. It leads, in some cases, to decomposition into a smaller radical and a neutral molecule. In these cases, some interesting theoretical differences are observed between the results in gas phase and (simulated) bulk solvent, as well as with respect to the method of calculation chosen.&lt;/p&gt;&#13;
&lt;p&gt;Methods DFT (M06-2X, B2PLYP, PW6B95), CCSD(T), and composite (CBS-QB3, jun-ChS, SCVECV-f12) methods using Dunning basis sets and extrapolation to the CBS limit were used to study the energetics of closed shell aldehydes in their keto and geminal-diol forms, as well as the radical derived from them by hydrogen abstraction. Both gas phase and simulated bulk solvent calculations were performed, in the last case using the Polarizable Continuum Model.&lt;/p&gt;</text>
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            <name>Creator</name>
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                <text>&lt;strong&gt;Salta, Zoi&lt;/strong&gt;</text>
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                <text>&lt;strong&gt;Schaefer, Thomas&lt;/strong&gt;</text>
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                <text>&lt;strong&gt;Tasinato, Nicola&lt;/strong&gt;</text>
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                <text>&lt;strong&gt;Kieninger, Martina&lt;/strong&gt;</text>
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                <text>&lt;strong&gt;Katz, Aline&lt;/strong&gt;</text>
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                <text>&lt;strong&gt;Herrmann, Hartmut&lt;/strong&gt;</text>
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                <text>&lt;a href="https://export.cvuy.uy/cv/?a7868d1a46654e7a04ba7167141502086fa0cfad8b13463f75d90af715685994bc8f3eafaad6f6d2f6647277c9782143df93695c8a7d8e14295323ca2e2847d3"&gt;&lt;strong&gt;Ventura, Oscar N.&lt;/strong&gt;&lt;/a&gt;</text>
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                <text>Journal of Molecular Modeling, v.30, n&amp;deg;253, 2024. --</text>
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                <text>Springer</text>
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                <text>2024</text>
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              <elementText elementTextId="701777">
                <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;&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;</text>
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                <text>PDF</text>
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                <text>15 p.</text>
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                <text>Ingl&amp;eacute;s</text>
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                <text>Art&amp;iacute;culo</text>
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                <text>10.1007/s00894-024-06058-0</text>
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        <name>Abstracción de hidrógeno</name>
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