1 25 17 https://riquim.fq.edu.uy/files/original/ea5bebe2dd66bcc404ce637760c59e40.pdf c845c1000b6329c094a98acfecd6b7ea https://riquim.fq.edu.uy/files/original/31ecf26c78cf300a1fda7ecfb182f661.jpg b51850d2b8ba710e5b64c964f79195b8 Omeka Image File The metadata element set that was included in the `files_images` table in previous versions of Omeka. These elements are common to all image files. Bit Depth 8 Channels 3 Height 155 Width 122 Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Bibliografía Nacional Química Description An account of the resource Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha. Contributor An entity responsible for making contributions to the resource Departamento de Documentación y Biblioteca RIQUIM Document A resource containing textual data. Note that facsimiles or images of texts are still of the genre text. Original Format If the image is of an object, state the type of object, such as painting, sculpture, paper, photo, and additional data <p>PDF</p> Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource <strong>Theoretical study of alkali metals (Li, Na, K) intercalation in the H2Ti3O7(100) surface</strong> Subject The topic of the resource TEORIA FUNCIONAL DE LA DENSIDAD METALES ALCALINOS TERMODINAMICA BIBLIOGRAFIA NACIONAL QUIMICA 2024 Abstract A summary of the resource. The H2Ti3O7 system has potential to be applied as a Li/Na/K-ion battery anode material. It is relevant to theoretically study the (100) nanosheet of this material since there are no studies regarding intercalation of Li/ Na/K in it. Density Functional Theory calculations with the Hubbard methodology (DFT + U) were conducted in order to find and test several intercalation sites for the three different metals, finding stability and high voltages in all of them. Moreover, the electronic density of states confirms the stability of the systems and charge transfer studies were performed to compare the electron transfer between the most stable sites of each intercalated metal and the surface. Nudged Elastic Band (NEB) calculations were performed, finding lower barriers of 0.54 eV and 0.41 eV for Li and Na diffusion. This study shows that this material is promising and can be a guide for future works. Creator An entity primarily responsible for making the resource <strong>Juan, Julián</strong> <strong>Fernández Werner, Luciana</strong> <strong>Jasen, Paula V.</strong> <strong>Bechthold, Pablo</strong> <strong>Faccio, Ricardo</strong> <strong>González, Estela A.</strong> Source A related resource from which the described resource is derived Applied Surface Science v. 669, 2024. -- e160580 Publisher An entity responsible for making the resource available Elsevier Date A point or period of time associated with an event in the lifecycle of the resource 2024 Rights Information about rights held in and over the resource <p><strong>Información sobre Derechos de Autor</strong></p> <p>(Por favor lea este aviso antes de abrir los documentos u objetos)</p> <p><strong>La legislación uruguaya protege el derecho</strong> de autor sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común 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)</p> <p><strong>ADVERTENCIA -</strong> 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.</p> Format The file format, physical medium, or dimensions of the resource PDF Extent The size or duration of the resource. 9 p. Language A language of the resource Inglés Type The nature or genre of the resource Artículo Identifier An unambiguous reference to the resource within a given context 10.1016/j.apsusc.2024.160580 Metales alcallinos Teoría funcional de la densidad Termodinámica https://riquim.fq.edu.uy/files/original/25e1871a8e94b8c1bb95bafa992aac4a.pdf c845c1000b6329c094a98acfecd6b7ea https://riquim.fq.edu.uy/files/original/f0f10db62a3936598c90d2cbe3c1b924.jpg 4cb340dba89add438247e2a54698b9d4 Omeka Image File The metadata element set that was included in the `files_images` table in previous versions of Omeka. These elements are common to all image files. Bit Depth 8 Channels 3 Height 155 Width 116 Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Bibliografía Nacional Química Description An account of the resource Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha. Contributor An entity responsible for making contributions to the resource Departamento de Documentación y Biblioteca RIQUIM Document A resource containing textual data. Note that facsimiles or images of texts are still of the genre text. Original Format If the image is of an object, state the type of object, such as painting, sculpture, paper, photo, and additional data PDF Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource <strong>Effect of carbon monovacancy on the adsorption of MgH2 on the (8,0) and (8,8) SWCN</strong>T Subject The topic of the resource NANOTECNOLOGIA TEORIA DEL FUNCIONAL DE LA DENSIDAD ADSORCION NANOTUBOS DE CARBONO BIBLIOGRAFIA NACIONAL QUIMICA 2024 Abstract A summary of the resource. The adsorption of magnesium hydride (MgH2) is studied by Density Functional Theory (DFT) on (8,0) and (8,8) single-walled carbon nanotubes (SWCNT) containing a vacancy. In the case of (8,0), the adsorption geometry is a top site and perpendicular to the tube direction (TO2 = Creator An entity primarily responsible for making the resource <strong>Gaztañaga, F.</strong> <strong>Juan, J.</strong> <strong>González, E.</strong> <strong>Faccio, Ricardo</strong> <strong>Luna, R.</strong> <strong>Jasen, P.</strong> Source A related resource from which the described resource is derived Physica B Condensed Matter v. 688, 2024. -- e416164 Publisher An entity responsible for making the resource available Elsevier Date A point or period of time associated with an event in the lifecycle of the resource 2024 Rights Information about rights held in and over the resource <p><strong>Información sobre Derechos de Autor</strong></p> <p>(Por favor lea este aviso antes de abrir los documentos u objetos)</p> <p><strong>La legislación uruguaya protege el derecho</strong> de autor sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común 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)</p> <p><strong>ADVERTENCIA -</strong> 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.</p> Format The file format, physical medium, or dimensions of the resource PDF Extent The size or duration of the resource. 9 p. Language A language of the resource Inglés Type The nature or genre of the resource Artículo Identifier An unambiguous reference to the resource within a given context 10.1016/j.physb.2024.416164 Adsorción Nanotecnología nanotubos de carbono Teoría funcional de la densidad https://riquim.fq.edu.uy/files/original/8d0684dfeb5c6cd1e94bce5a8924aa8b.pdf c845c1000b6329c094a98acfecd6b7ea https://riquim.fq.edu.uy/files/original/bf5d0fad93e6d2c55c932ac8d8c87a80.jpg 989c497d782da7d9b0c59663198a67fc Omeka Image File The metadata element set that was included in the `files_images` table in previous versions of Omeka. These elements are common to all image files. Bit Depth 8 Channels 3 Height 155 Width 116 Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Bibliografía Nacional Química Description An account of the resource Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha. Contributor An entity responsible for making contributions to the resource Departamento de Documentación y Biblioteca RIQUIM Document A resource containing textual data. Note that facsimiles or images of texts are still of the genre text. Original Format If the image is of an object, state the type of object, such as painting, sculpture, paper, photo, and additional data PDF Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource <strong>The lithiation mechanism of ultrathin 2D ZnO systems working as anode materials for lithium-ion batteries: from Wurtzite to graphene-like structures</strong> Subject The topic of the resource GRAFENO TEORIA FUNCIONAL DE LA DENSIDAD BATERIAS DE LITIO BIBLIOGRAFIA NACIONAL QUIMICA 2024 Abstract A summary of the resource. Several ZnO nanostructures such as nanosheets, nanotubes and quantum dots with Wurtzite structure have been prepared and studied as lithium-ion anode materials revealing that the increasing interface is a key aspect to improve their performance. To the best of our knowledge, up to now, there are no reports in the literature that deal directly with lithium-ion transport and charge transfer on ultrathin 2D ZnO exhibiting graphene-like and Wurtzite structures working as anode materials for lithium-ion batteries. Here, we present a DFT study on the lithiation of ultrathin 2D ZnO nanostructures including graphene-like (monolayer and bilayer) and Wurtzite (trilayer) structures. We focus on the ionic-electronic transport properties addressing the ionic transport through the different surfaces as well as charge transfer, equilibrium voltages, and work function variations due to lithiation for all systems. We reveal interesting features regarding how deep the reduction of Zn ions is still observed allowing more efficient charge transfer for graphene-like and Wurtzite systems working as anode material for a lithium-ion battery. Creator An entity primarily responsible for making the resource <strong>Pignanelli, Fernando</strong> <strong>Romero, Mariano</strong> <strong>Faccio, Ricardo</strong> <strong>Mombrú, Álvaro W.</strong> Source A related resource from which the described resource is derived Surfaces and Interfaces v. 46, 2024. -- e103997 Publisher An entity responsible for making the resource available Elsevier Date A point or period of time associated with an event in the lifecycle of the resource 2024 Rights Information about rights held in and over the resource <p><strong>Información sobre Derechos de Autor</strong></p> <p>(Por favor lea este aviso antes de abrir los documentos u objetos)</p> <p><strong>La legislación uruguaya protege el derecho</strong> de autor sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común 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)</p> <p><strong>ADVERTENCIA -</strong> 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.</p> Format The file format, physical medium, or dimensions of the resource PDF Extent The size or duration of the resource. 10 p. Language A language of the resource Inglés Type The nature or genre of the resource Artículo Identifier An unambiguous reference to the resource within a given context 10.1016/j.surfin.2024.103997 Baterias de Litio Grafeno Teoría funcional de la densidad https://riquim.fq.edu.uy/files/original/e99b022dab1930ad2873870ab185c989.pdf c845c1000b6329c094a98acfecd6b7ea https://riquim.fq.edu.uy/files/original/9648440fed874fa38a814ebc5196eb35.jpg 8134a5b9497ec61ac693661390b1dac5 Omeka Image File The metadata element set that was included in the `files_images` table in previous versions of Omeka. These elements are common to all image files. Bit Depth 8 Channels 3 Height 155 Width 116 Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Bibliografía Nacional Química Description An account of the resource Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha. Contributor An entity responsible for making contributions to the resource Departamento de Documentación y Biblioteca RIQUIM Document A resource containing textual data. Note that facsimiles or images of texts are still of the genre text. Original Format If the image is of an object, state the type of object, such as painting, sculpture, paper, photo, and additional data PDF Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource <strong>Novel buckled graphenylene-like InN and its strain engineering effects</strong> Subject The topic of the resource GRAFENILENO MATERIALES 2D TEORIA FUNCIONAL DE LA DENSIDAD BIBLIOGRAFIA NACIONAL QUIMICA 2024 Abstract A summary of the resource. This paper reveals the structural, electronic and mechanical properties of a novel inorganic graphenylene based on indium nitride (IGP-InN). The IGP-InN was characterized via density functional theory (DFT) simulations. The phonon dispersion shows the dynamic stability of IGP-InN, and molecular dynamics simulations confirm its thermal stability up to 700 K. Besides the electronic properties, the indirect band gap transition with energy (Egap) of 2.49 eV makes IGP-InN suitable for optoelectronic applications under UV–visible. Also, the Egap tunability with mechanical strain was analyzed, with a decrease of 1.19 eV in the Egap for tensile strains. The structural buckling plays an important role, with a transition to a planar structure for tensile strains. This work reveals a new class of 2D materials, buckled inorganic graphenylenes, and provides valuable insights into designing and optimizing graphenylene-like materials. Creator An entity primarily responsible for making the resource <strong>Laranjeira, Jose A.S.</strong> <strong>Silva, Jeronimo F.</strong> <strong>Denis, Pablo A.</strong> <strong>Maia, Ary S.</strong> <strong>Sambrano, Julio R.</strong> Source A related resource from which the described resource is derived Computational and Theoretical Chemistry v.1231, 2024. -- e114418 Publisher An entity responsible for making the resource available Elsevier Date A point or period of time associated with an event in the lifecycle of the resource 2024 Rights Information about rights held in and over the resource <p><strong>Información sobre Derechos de Autor</strong></p> <p>(Por favor lea este aviso antes de abrir los documentos u objetos)</p> <p><strong>La legislación uruguaya protege el derecho</strong> de autor sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común 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)</p> <p><strong>ADVERTENCIA -</strong> 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.</p> Format The file format, physical medium, or dimensions of the resource PDF Extent The size or duration of the resource. 9 p. Language A language of the resource Inglés Type The nature or genre of the resource Artículo Identifier An unambiguous reference to the resource within a given context 10.1016/j.comptc.2023.114418 Grafenileno Materiales 2D Teoría funcional de la densidad https://riquim.fq.edu.uy/files/original/e9885cce02d0000cd632e6588fa20c97.pdf c845c1000b6329c094a98acfecd6b7ea https://riquim.fq.edu.uy/files/original/7a9d91280229bfaa09b2106d06238797.JPG 5b98230b2b6b138f616e52892bff7c06 Omeka Image File The metadata element set that was included in the `files_images` table in previous versions of Omeka. These elements are common to all image files. Bit Depth 8 Channels 3 Height 155 Width 125 Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Bibliografía Nacional Química Description An account of the resource Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha. Contributor An entity responsible for making contributions to the resource Departamento de Documentación y Biblioteca RIQUIM Document A resource containing textual data. Note that facsimiles or images of texts are still of the genre text. Original Format If the image is of an object, state the type of object, such as painting, sculpture, paper, photo, and additional data PDF Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource <strong>Li intercalation, electronic and thermodynamic properties in H2Ti3O7 bulk : a theoretical study</strong> Subject The topic of the resource TEORIA FUNCIONAL DE LA DENSIDAD TERMODINAMICA LITIO BIBLIOGRAFIA NACIONAL QUIMICA 2023 Abstract A summary of the resource. <p><strong>Información sobre Derechos de Autor</strong></p> <p>(Por favor lea este aviso antes de abrir los documentos u objetos)</p> <p><strong>La legislación uruguaya protege el derecho</strong> de autor sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común 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)</p> <p><strong>ADVERTENCIA -</strong> 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.</p> Creator An entity primarily responsible for making the resource <strong>Juan, Julián</strong> <a href="https://export.cvuy.uy/cv/?b8782fa264f6ad7a2b5c9487837c50f6ce7633338af9f1d881092a894a0b065f27c921e6eabbdf9d1b5e8acf846fc4d29c4d0f62c7448c1b5fc5593836aa0594" target="_blank"><strong>Fernández Werner, Luciana</strong></a> <strong>Bechthold, Pablo</strong> <strong>Jasen, Paula V.</strong> <a href="https://export.cvuy.uy/cv/?2f2e59581473324400ee29ded741b9090cc25a893e73d02669ebfbc674c9e8b9b51bb30e2bca064dc7ebbd5c39aa3c844e86e507301e912aa1b0a5ae17423fa2" target="_blank"><strong>Faccio, Ricardo</strong></a> <strong>González, Estela A.</strong> Source A related resource from which the described resource is derived Computational Materials Science, v.228, 2023. -- e112344 Publisher An entity responsible for making the resource available Elsevier Date A point or period of time associated with an event in the lifecycle of the resource 2023 Rights Information about rights held in and over the resource <p><strong>Información sobre Derechos de Autor</strong></p> <p>(Por favor lea este aviso antes de abrir los documentos u objetos)</p> <p><strong>La legislación uruguaya protege el derecho</strong> de autor sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común 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)</p> <p><strong>ADVERTENCIA -</strong> 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.</p> Format The file format, physical medium, or dimensions of the resource PDF Extent The size or duration of the resource. 10 p. Language A language of the resource Inglés Type The nature or genre of the resource Artículo Identifier An unambiguous reference to the resource within a given context 10.1016/j.commatsci.2023.112344 Litio Teoría funcional de la densidad Termodinámica https://riquim.fq.edu.uy/files/original/5e28004bd2c22c4a91390eaf34449d33.pdf ddf0805181dd8d9a319ae6d785a0682a https://riquim.fq.edu.uy/files/original/82c2e3f556d92cf03e82ab57eb4605f5.jpg bdff6761e4386792cd91aac38387d524 Omeka Image File The metadata element set that was included in the `files_images` table in previous versions of Omeka. These elements are common to all image files. Bit Depth 8 Channels 3 Height 155 Width 118 Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Bibliografía Nacional Química Description An account of the resource Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha. Contributor An entity responsible for making contributions to the resource Departamento de Documentación y Biblioteca RIQUIM Document A resource containing textual data. Note that facsimiles or images of texts are still of the genre text. Original Format If the image is of an object, state the type of object, such as painting, sculpture, paper, photo, and additional data PDF Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource <strong>Mechanistic study of the complex photooxidation of allyl methyl sulfide (AMS): reaction paths and products of addition under different atmospheric conditions</strong> Subject The topic of the resource SULFURO DE METILO ALILICO FOTOOXIDACION TEORIA FUNCIONAL DE LA DENSIDAD BIBLIOGRAFIA NACIONAL QUIMICA 2023 Abstract A summary of the resource. The addition mechanism of the OH-initiated oxidation of allyl methyl sulfide (AMS) under atmospheric conditions was studied theoretically using both density functional theory (DFT) and the SVECV-f12 composite method. We found that the addition does not occur directly but rather through a pre-reactive complex that serves as a previous stage for addition at both the C1 and C2 positions. However, based on thermodynamics the addition at C2 possibly occurs by branching of the C1 addition mechanism. Once the addition proceeds, the reaction with O2 under atmospheric conditions produces RO2 radicals that can decompose in multiple ways. Complex mechanisms of intramolecular rearrangement and decomposition both in the absence and presence of NOx have been examined. The thermodynamically most favourable decomposition paths produce 2-hydroxy-acetaldehyde, 2-methyl-thio-acetaldehyde, formaldehyde, and the methyl thiomethyl peroxy (MSP) intermediate. This latter species is proposed as the main source of sulfur dioxide (SO2), which is the product found in the highest yield during the experimental determinations. Creator An entity primarily responsible for making the resource <strong>Cardona, Alejandro L.</strong> <strong>Blanco, María B.</strong> <strong>Teruel, Mariano A.</strong> <a href="https://export.cvuy.uy/cv/?a7868d1a46654e7a04ba7167141502086fa0cfad8b13463f75d90af715685994bc8f3eafaad6f6d2f6647277c9782143df93695c8a7d8e14295323ca2e2847d3" target="_blank"><strong>Ventura, Oscar N.</strong></a> Source A related resource from which the described resource is derived Environmental Science: Atmospheres, 2023 Publisher An entity responsible for making the resource available <span>Royal Society of Chemistry </span> Date A point or period of time associated with an event in the lifecycle of the resource 2023 Rights Information about rights held in and over the resource <p><strong>Información sobre Derechos de Autor</strong></p> <p>(Por favor lea este aviso antes de abrir los documentos u objetos)</p> <p><strong>La legislación uruguaya protege el derecho</strong> de autor sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común 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)</p> <p><strong>ADVERTENCIA -</strong> 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.</p> Format The file format, physical medium, or dimensions of the resource PDF Extent The size or duration of the resource. 15 p. Language A language of the resource Inglés Type The nature or genre of the resource Artículo Identifier An unambiguous reference to the resource within a given context 10.1039/d3ea00010a Fotooxidación Sulfuro de metilo alílico Teoría funcional de la densidad https://riquim.fq.edu.uy/files/original/80112c683afedba51a9b262a914365d6.pdf c845c1000b6329c094a98acfecd6b7ea https://riquim.fq.edu.uy/files/original/d136439090881666a18261f6fc347c47.jpg b77d333e414cfe53bb4ea3447d7dd5f5 Omeka Image File The metadata element set that was included in the `files_images` table in previous versions of Omeka. These elements are common to all image files. Bit Depth 8 Channels 3 Height 155 Width 115 Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Bibliografía Nacional Química Description An account of the resource Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha. Contributor An entity responsible for making contributions to the resource Departamento de Documentación y Biblioteca RIQUIM Document A resource containing textual data. Note that facsimiles or images of texts are still of the genre text. Original Format If the image is of an object, state the type of object, such as painting, sculpture, paper, photo, and additional data PDF Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource <strong>Helicene adsorption on graphene, hexagonal boron nitride, graphane, and fluorographane</strong> Subject The topic of the resource GRAFENO MATERIALES 2D QUIMICA ORGANICA TEORIA FUNCIONAL DE LA DENSIDAD BIBLIOGRAFIA NACIONAL QUIMICA 2022 Abstract A summary of the resource. Herein, we investigated the adsorption of helicenes over graphene, boron nitride, graphane, and fluorographane utilizing density functional calculations. Our results indicated that helicenes experience significant structural distortions when adsorbed on the title monolayer. The strong interaction with the surfaces can partially over come the steric repulsions of helicenes. Although the characteristics of the surfaces considered are very different, the adsorption energies computed for graphene, BN, and graphane are comparable. However, over fluo rographane, they were slightly weaker. In the case of bilayer graphene, helicene[4], and helicene[5], when intercalated, their height can be reduced up to 0.3 and 0.4 Å, respectively. Creator An entity primarily responsible for making the resource <a href="https://export.cvuy.uy/cv/?5838628233fef1a83df67e2235d927c4a69fd08d7b3b2cbd45f825b3b0327f2f869df055be96ee401aec1ab3995b9905c1339dbf8b5b1059582d0221c61fa4ea" target="_blank"><strong>Denis, Pablo A.</strong></a> Source A related resource from which the described resource is derived Chemical Physics Letters, v. 806, v.2022. -- e139998 Publisher An entity responsible for making the resource available Elsevier Date A point or period of time associated with an event in the lifecycle of the resource 2022 Rights Information about rights held in and over the resource <p><strong>Información sobre Derechos de Autor</strong></p> <p>(Por favor lea este aviso antes de abrir los documentos u objetos)</p> <p><strong>La legislación uruguaya protege el derecho</strong> de autor sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común 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)</p> <p><strong>ADVERTENCIA -</strong> 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.</p> Format The file format, physical medium, or dimensions of the resource PDF Extent The size or duration of the resource. 8 p. Language A language of the resource Inglés Type The nature or genre of the resource Artículo Identifier An unambiguous reference to the resource within a given context 10.1016/j.cplett.2022.139998 Grafeno Materiales 2D Química orgánica Teoría funcional de la densidad https://riquim.fq.edu.uy/files/original/b0142b8bbbca8dd7cb98c4acd0613391.pdf bb32ed91dcc2e03e20e725684d26e688 https://riquim.fq.edu.uy/files/original/dcdfcf78ca530ce0544672b8f60ba874.PNG c46ee0230864630df97f519be1ed8cbc Omeka Image File The metadata element set that was included in the `files_images` table in previous versions of Omeka. These elements are common to all image files. Bit Depth 8 Height 200 Width 148 Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Bibliografía Nacional Química Description An account of the resource Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha. Contributor An entity responsible for making contributions to the resource Departamento de Documentación y Biblioteca RIQUIM Document A resource containing textual data. Note that facsimiles or images of texts are still of the genre text. Original Format If the image is of an object, state the type of object, such as painting, sculpture, paper, photo, and additional data PDF Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource <strong>Proton-transfer reactions of Re(II)-nitrosyl complexes: Potentiometric studies, DFT and TD-DFT calculations</strong> Subject The topic of the resource REACCIONES DE TRANSFERENCIA DE PROTONES PROTONES POTENCIOMETRIA DFT TEORIA FUNCIONAL DE LA DENSIDAD TD-DFT TEORIA FUNCIONAL DE LA DENSIDAD TIEMPO DEPENDIENTE BIBLIOGRAFIA NACIONAL QUIMICA 2022 Abstract A summary of the resource. In the present work, we investigated the proton-transfer reactions of Re(II)-nitrosyl complexes bearing halides and nicotinic acid (Hnic) or 6,6́-dinicotinic acid (H2dinic) trans-coordinated to the core {ReNO}3+ by potentiometry and UV - Vis absorption spectroscopy in a mixture DMSO:H2O (1:1; v:v). The presence of Hnic and H2dinic in title complexes promotes a marked decrease in the acidity (higher pK values) compared to the noncoordinated pyridine-derived ligands. The UV - Vis measurements indicate that the absorption spectra of complexes do not show any dependence on the acidity of the medium and the number of non-coordinated carboxylic units. Time-dependent Density Functional Theory (TD-DFT) calculations are performed to understand the optical properties of complexes and their response upon deprotonation. TD-DFT studies are conducted with PBE1PBE in combination with LANL2TZ on rhenium and 6–311++G(d,p) on non-metal atoms within the CPCM approach. This methodology shows a reasonable match between the measured and simulated spectra keeping the computational cost low. The nature of all absorption bands is ascribed to a ligand-metal-to-ligandmetal charge transfer (LMLMCT), in which negligible contribution from carboxylic units is detected. Creator An entity primarily responsible for making the resource <strong>Soca Rosas, Karolina</strong><br /><br /> <strong>Torres, Julia</strong><br /><br /> <strong>Pacheco, Mario</strong><br /><br /> <strong>Ramos , Juan</strong><br /><br /> <strong>Gancheff, Jorge S.</strong> Source A related resource from which the described resource is derived Results in Chemistry v.4, 2022. -- e100455 Publisher An entity responsible for making the resource available Elsevier Date A point or period of time associated with an event in the lifecycle of the resource 2022 Rights Information about rights held in and over the resource <p dir="ltr"><strong>Información sobre Derechos de Autor</strong></p> <p dir="ltr">(Por favor lea este aviso antes de abrir los documentos u objetos)</p> <p dir="ltr"><strong>La legislación uruguaya protege el derecho de autor</strong> sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común 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)</p> <span id="docs-internal-guid-9d2103f7-7fff-c813-00c7-2528fd4891ff"><strong>ADVERTENCIA:</strong> 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.</span> Format The file format, physical medium, or dimensions of the resource PDF Extent The size or duration of the resource. 9 p. Language A language of the resource Inglés Type The nature or genre of the resource Artículo Identifier An unambiguous reference to the resource within a given context 10.1016/j.rechem.2022.100455 DFT Potenciometría Protones Reacciones de transferencia de protones TD-DFT Teoría funcional de la densidad Teoría funcional de la densidad tiempo dependiente https://riquim.fq.edu.uy/files/original/51c8aa391bf9058c7ab9bbc41fe8f0de.pdf 26eae7e0c2a58a43c61fe0694186c6ec https://riquim.fq.edu.uy/files/original/dd9837a1dca88668f23b7b2a65a342bc.jpg b51850d2b8ba710e5b64c964f79195b8 Omeka Image File The metadata element set that was included in the `files_images` table in previous versions of Omeka. These elements are common to all image files. Bit Depth 8 Channels 3 Height 155 Width 122 Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Bibliografía Nacional Química Description An account of the resource Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha. Contributor An entity responsible for making contributions to the resource Departamento de Documentación y Biblioteca RIQUIM Document A resource containing textual data. Note that facsimiles or images of texts are still of the genre text. Original Format If the image is of an object, state the type of object, such as painting, sculpture, paper, photo, and additional data PDF Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource <strong>Thermodynamic functions and vibrational properties of Li intercalation in TiO2(B)</strong> Subject The topic of the resource TERMODINAMICA LITIO DFT TEORIA FUNCIONAL DE DENSIDAD ESPECTROSCOPIA RAMAN BIBLIOGRAFIA NACIONAL QUIMICA 2021 Abstract A summary of the resource. <p>In this work, Li doped TiO2(B) was modelled throughout the implementation of density functional theory with Hubbard methodology (DFT + U) in order to understand its vibrational and thermodynamics properties. Firstly, we performed structural, electronic structure and charge density difference studies in order to find accurately modelled systems. The electronic structure analysis shows that the lithiated systems have a metallic character and a n-type behavior, also the asymmetric DOS reveals that a small induced magnetic moment is present. The charge density difference analysis confirmed that the charge transfer is from the Li to the oxide. The vibrational properties studies present the undiscovered irreducible representation of the Li-TiO2(B) systems and its phononic densities. Moreover, the Raman spectroscopy studies of the bulk show great correspondence with experimental<br />literature and the novel spectra obtained of the doped systems show a dispersion and displacement of the peaks.<br />Additionally, the thermodynamic properties studies show evidence that both doped systems show promising features. Therefore, the results obtained here are innovative and can be used as reference connected with future experimental studies of this material, which has potential to be employed as a Li-ion battery anode.</p> Creator An entity primarily responsible for making the resource <a href="https://exportcvuy.anii.org.uy/cvsni/?urlId=b8782fa264f6ad7a2b5c9487837c50f6ce7633338af9f1d881092a894a0b065f27c921e6eabbdf9d1b5e8acf846fc4d29c4d0f62c7448c1b5fc5593836aa0594&convocatoria=21&formato=html" target="_blank"><strong>Fernández Werner, Luciana</strong></a> <strong>Bechthold, P.</strong> <strong>Jiménez, M. J.</strong> <strong>Jasen, P. V.</strong> <a href="https://exportcvuy.anii.org.uy/cv/?2f2e59581473324400ee29ded741b9090cc25a893e73d02669ebfbc674c9e8b9b51bb30e2bca064dc7ebbd5c39aa3c844e86e507301e912aa1b0a5ae17423fa2" target="_blank"><strong>Faccio, Ricardo</strong></a> <strong>Gonzalez, E. A.</strong> Source A related resource from which the described resource is derived Applied Surface Science, v. 566, 2021. -- e150679 Publisher An entity responsible for making the resource available Elsevier Date A point or period of time associated with an event in the lifecycle of the resource 2021 Rights Information about rights held in and over the resource <p dir="ltr"><strong>Información sobre Derechos de Autor</strong></p> <p dir="ltr"><span>(Por favor lea este aviso antes de abrir los documentos u objetos)</span></p> <p dir="ltr"><strong>La legislación uruguaya protege el derechode autor</strong><span> sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común 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)</span></p> <span id="docs-internal-guid-9d2103f7-7fff-c813-00c7-2528fd4891ff"><strong>ADVERTENCIA:</strong><span> 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.</span></span> Format The file format, physical medium, or dimensions of the resource PDF Language A language of the resource Inglés Type The nature or genre of the resource Artículo Identifier An unambiguous reference to the resource within a given context <span id="docs-internal-guid-e9a35697-7fff-462f-5ce2-b709d297daa1"><span>10.1016/j.apsusc.2021.150679  </span></span> DFT Espectroscopía Raman Litio Teoría funcional de la densidad Termodinámica https://riquim.fq.edu.uy/files/original/9b89bab2c408ac9bddad2a64a93edbbc.pdf 26eae7e0c2a58a43c61fe0694186c6ec https://riquim.fq.edu.uy/files/original/cd417ee75aac568a86e27790c439b059.JPG c596db70ce39d697453f5eb795a61505 Omeka Image File The metadata element set that was included in the `files_images` table in previous versions of Omeka. These elements are common to all image files. Bit Depth 8 Channels 3 Height 155 Width 118 Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Bibliografía Nacional Química Description An account of the resource Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha. Contributor An entity responsible for making contributions to the resource Departamento de Documentación y Biblioteca RIQUIM Document A resource containing textual data. Note that facsimiles or images of texts are still of the genre text. Original Format If the image is of an object, state the type of object, such as painting, sculpture, paper, photo, and additional data PDF Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource <strong>C–doped TiO2(B): a density functional theory characterization</strong> Subject The topic of the resource NANOTECNOLOGIA PROPIEDADES OPTICAS DFT TEORIA FUNCIONAL DE LA DENSIDAD BIBLIOGRAFIA NACIONAL QUIMICA 2021 Abstract A summary of the resource. <p>Calculations based on the Density Functional Theory (DFT) were applied to study structural, electronic and optical properties of pure and C–doped TiO2(B) taking into account five different types of substitutional impurities. Our calculations indicate that the substitution of a C atom at an O site (C@O) is not only thermodynamically more favorable, but also independent of the growing conditions. The presence of impurity states in the<br />band gap, along with a great reduction of the gap energy (Eg) were obtained after C@O doping, which leads to an<br />enhancement of the absorbance in the visible and IR spectrum caused partially by trapped holes and electrons that the introduction of the impurity induces. Additionally, our results showed that the substitution of a C atom at a Ti site (C@Ti) originated a significant change not only in the structural arrangement of the neighborhood of the impurity, but also on its electronic and optical behavior compared to the pure TiO2(B) model.</p> Creator An entity primarily responsible for making the resource <strong>Heffner, Herman<br /></strong> <a href="https://exportcvuy.anii.org.uy/cv/?2f2e59581473324400ee29ded741b9090cc25a893e73d02669ebfbc674c9e8b9b51bb30e2bca064dc7ebbd5c39aa3c844e86e507301e912aa1b0a5ae17423fa2" target="_blank"><strong>Faccio, Ricardo</strong></a> <strong>López Corral, Ignacio</strong> Source A related resource from which the described resource is derived Applied Surface Science, v. 551, 2021. -- e149479 Publisher An entity responsible for making the resource available Elsevier Date A point or period of time associated with an event in the lifecycle of the resource 2021 Rights Information about rights held in and over the resource <p dir="ltr"><strong>Información sobre Derechos de Autor</strong></p> <p dir="ltr"><span>(Por favor lea este aviso antes de abrir los documentos u objetos)</span></p> <p dir="ltr"><strong>La legislación uruguaya protege el derechode autor</strong><span> sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común 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)</span></p> <span id="docs-internal-guid-9d2103f7-7fff-c813-00c7-2528fd4891ff"><strong>ADVERTENCIA:</strong><span> 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.</span></span> Format The file format, physical medium, or dimensions of the resource PDF Language A language of the resource Inglés Type The nature or genre of the resource Artículo Identifier An unambiguous reference to the resource within a given context <span id="docs-internal-guid-1f1311bb-7fff-b894-d2d1-bb27bb29b4c1"><span>10.1016/j.apsusc.2021.149479 </span></span> DFT Nanotecnología Propiedades ópticas Teoría funcional de la densidad https://riquim.fq.edu.uy/files/original/3744103e0ceed8ef122a6d77fef87ac3.pdf 26eae7e0c2a58a43c61fe0694186c6ec https://riquim.fq.edu.uy/files/original/b538b373e92cb21ff4ca88bdcaa1dc4f.jpg 597a58dcc8664bea6d896442b2c9ccf3 Omeka Image File The metadata element set that was included in the `files_images` table in previous versions of Omeka. These elements are common to all image files. Bit Depth 8 Channels 3 Height 155 Width 122 Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Bibliografía Nacional Química Description An account of the resource Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha. Contributor An entity responsible for making contributions to the resource Departamento de Documentación y Biblioteca RIQUIM Document A resource containing textual data. Note that facsimiles or images of texts are still of the genre text. Original Format If the image is of an object, state the type of object, such as painting, sculpture, paper, photo, and additional data PDF Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource <strong>Detection of SOF2 and SO2F2 through aluminium nitride nanosheets: a DFT study</strong> Subject The topic of the resource NANOTECNOLOGIA TEORIA FUNCIONAL DE LA DENSIDAD DFT GAS NITRURO DE ALUMINIO ADSORCION BIBLIOGRAFIA NACIONAL QUIMICA 2021 Abstract A summary of the resource. <p>Detection of sulfuryl fluoride (SO2F2) and thionyl fluoride (SOF2) can be used to find out the degradation of sulfur hexafluoride (SF6), indicating gas insulation switchgear equipment failures. In the present work, we study through first-principle DFT calculations the SOF2 and SO2F2 adsorption on aluminium nitride nanosheets (AlNNS), with the aim of to evaluate the performance of this nanomaterial as gas sensor. First, we performed an energetic, geometric and bonding analysis, obtaining considerable adsorption energy values for SO2F2 and SOF2 (−1.63 and −1.93 eV, respectively), which suggests these gases are chemisorbed on the AlN surface.<br />Furthermore, certain SeF bonds were broken during adsorption, while new AleF and SeN overlaps were developed. Simultaneously, an important weakening was observed for AleN bonds close to the adsorption site. The adsorption selectivity of AlNNS toward SO2F2 and SOF2 was also studied, noting that other molecules normally present in air show a lower reactivity.<br />Band structure and electronic density of states were realized in order to evaluate the sensing capacity of AlNNS surface. The obtained plots show a notorious narrowing of the band gap after gas adsorption, particularly in the case of SOF2, so an important change in the conductivity of AlNNS could be expected during gas exposition. Charge density analysis reveals an important charge transfer from AlNNS to both adsorbed gases, which suggest that this nanomaterial could behave as an n-type semiconductor. These results seem to indicate that<br />AlNNS could act with good sensibility and selectivity for SOF2 and SO2F2 detection, showing high potential as gas sensing material.</p> Creator An entity primarily responsible for making the resource <strong>González Fá, Alejandro J.</strong> <a href="2f2e59581473324400ee29ded741b9090cc25a893e73d02669ebfbc674c9e8b9b51bb30e2bca064dc7ebbd5c39aa3c844e86e507301e912aa1b0a5ae17423fa2" target="_blank"><strong>Faccio, Ricardo</strong></a> <strong>López Corral, I.</strong> Source A related resource from which the described resource is derived Applied Surface Science v. 538, 2021. -- e147899 Publisher An entity responsible for making the resource available Elsevier Date A point or period of time associated with an event in the lifecycle of the resource 2021 Rights Information about rights held in and over the resource <p dir="ltr"><strong>Información sobre Derechos de Autor</strong></p> <p dir="ltr"><span>(Por favor lea este aviso antes de abrir los documentos u objetos)</span></p> <p dir="ltr"><strong>La legislación uruguaya protege el derechode autor</strong><span> sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común 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)</span></p> <span id="docs-internal-guid-9d2103f7-7fff-c813-00c7-2528fd4891ff"><strong>ADVERTENCIA:</strong><span> 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.</span></span> Format The file format, physical medium, or dimensions of the resource PDF Language A language of the resource Inglés Type The nature or genre of the resource Artículo Identifier An unambiguous reference to the resource within a given context <span id="docs-internal-guid-b24d2c5a-7fff-1e26-d6ab-cc6cedb2cbc5"><span>10.1016/j.apsusc.2020.147899  </span></span> Adsorción DFT Gas Nanotecnología Nitruro de aluminio Teoría funcional de la densidad https://riquim.fq.edu.uy/files/original/6b4a906926d9a0cb3e52258991eb7302.pdf 26eae7e0c2a58a43c61fe0694186c6ec https://riquim.fq.edu.uy/files/original/ac051a41c0d5b90d8ad6ec1df8f43796.jpg b51850d2b8ba710e5b64c964f79195b8 Omeka Image File The metadata element set that was included in the `files_images` table in previous versions of Omeka. These elements are common to all image files. Bit Depth 8 Channels 3 Height 155 Width 122 Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Bibliografía Nacional Química Description An account of the resource Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha. Contributor An entity responsible for making contributions to the resource Departamento de Documentación y Biblioteca RIQUIM Document A resource containing textual data. Note that facsimiles or images of texts are still of the genre text. Original Format If the image is of an object, state the type of object, such as painting, sculpture, paper, photo, and additional data PDF Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource <strong>Optical, electrical and structural properties of Fe doped sodium titanate nanostructures</strong> Subject The topic of the resource NANOTECNOLOGIA CELULAS SOLARES NANOTUBOS DFT TEORIA FUNCIONAL DE LA DENSIDAD HIERRO PROPIEDADES OPTICAS BIBLIOGRAFIA NACIONAL QUIMICA 2021 Abstract A summary of the resource. <p>In this work we present the synthesis, optical and electrical characterization of nanoparticles of iron doped anatase and iron doped sodium titanate high aspect ratio nanostructures (Na2Ti2O5⋅H2O). Our study focused mainly in the study of the electronical structure and the derived properties of the dielectric function by DFT (Density Functional Theory) means and their relationship with experimental measurements of optical band gap and electric impedance spectroscopy. Also, structural and morphological characterizations of the systems were carried on by X-ray powder diffraction, high resolution transmission electron microscopy and Raman spectroscopy.<br />It was possible for the doped nanostructures to observe a slight red shift in the band gap of about 0.2 eV and an order of magnitude decrease in the global resistance in the doped system.</p> Creator An entity primarily responsible for making the resource <strong>Estevez, Martín</strong> <a href="https://exportcvuy.anii.org.uy/cvsni/?urlId=b8782fa264f6ad7a2b5c9487837c50f6ce7633338af9f1d881092a894a0b065f27c921e6eabbdf9d1b5e8acf846fc4d29c4d0f62c7448c1b5fc5593836aa0594&convocatoria=21&formato=html" target="_blank"><strong>Fernández Werner, Luciana</strong></a> <strong>Campos Plá Cid, Cristiani</strong> <strong>Pelegrini, Silvia</strong> <strong>Pasa, André A.</strong> <a href="https://exportcvuy.anii.org.uy/cv/?2f2e59581473324400ee29ded741b9090cc25a893e73d02669ebfbc674c9e8b9b51bb30e2bca064dc7ebbd5c39aa3c844e86e507301e912aa1b0a5ae17423fa2" target="_blank"><strong>Faccio, Ricardo</strong></a> <a href="https://exportcvuy.anii.org.uy/cv/?1b0a087e3c87093cbc890b5bf91c399442e82cecc6f88c2cf9bc2d893c994b60b23ca38b16378acce4a04af7b21e8aad8d2952e078de5c23f190942588f4006c" target="_blank"><strong>Mombrú, Álvaro W.</strong></a> Source A related resource from which the described resource is derived Applied Surface Science v. 552, 2021. -- e149534 Publisher An entity responsible for making the resource available Elsevier Date A point or period of time associated with an event in the lifecycle of the resource 2021 Rights Information about rights held in and over the resource <p><strong>Información sobre Derechos de Autor</strong><span> (Por favor lea este aviso antes de abrir los documentos u objetos)</span><strong> </strong></p> <p><strong>La legislación uruguaya protege el derecho de autor </strong><span>sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común 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)</span></p> <p><span><strong>ADVERTENCIA</strong> - 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.</span></p> Format The file format, physical medium, or dimensions of the resource PDF Language A language of the resource Inglés Type The nature or genre of the resource Artículo Identifier An unambiguous reference to the resource within a given context <p dir="ltr"><span>10.1016/j.apsusc.2021.149534  </span></p> <div><span><br /></span></div> Células solares DFT Hierro Nanotecnología Nanotubos Propiedades ópticas Teoría funcional de la densidad https://riquim.fq.edu.uy/files/original/98ca6f200525975e5a29f553a0aa6b81.pdf 26eae7e0c2a58a43c61fe0694186c6ec https://riquim.fq.edu.uy/files/original/15299a59bc49f412dbff6821f7b07593.jpg 407ec349e064a415b36e7bae4e0f9c76 Omeka Image File The metadata element set that was included in the `files_images` table in previous versions of Omeka. These elements are common to all image files. Bit Depth 8 Channels 3 Height 155 IPTC Array a:2:{s:6:"byline";s:7:"0001195";s:11:"object_name";s:18:"10870_39_11_oc.qxp";} IPTC String byline:0001195 object_name:10870_39_11_oc.qxp Width 116 Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Bibliografía Nacional Química Description An account of the resource Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha. Contributor An entity responsible for making contributions to the resource Departamento de Documentación y Biblioteca RIQUIM Document A resource containing textual data. Note that facsimiles or images of texts are still of the genre text. Original Format If the image is of an object, state the type of object, such as painting, sculpture, paper, photo, and additional data PDF Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource <strong>Dinuclear complex of Cu(II) containing chloride and methoxide as bridging ligands: a new crystal structure and DFT calculations.</strong> Subject The topic of the resource COBRE DFT TEORIA FUNCIONAL DE LA DENSIDAD BIBLIOGRAFIA NACIONAL QUIMICA 2021 Abstract A summary of the resource. <p>A new crystal structure for complex [Cu2Cl2(bipy)2(μ-Cl)(μ-CH3O)] was obtained. X-ray diffraction data showed dinuclear complexes with metal-ions seated on two symmetrically related pentacoordinated environment, in which, a trigonal bipyramidal<br />(TBPY-5) coordination polyhedra was observed. While chloride was detected as monodentate and as a bridging-ligand,<br />the diimine unit and a bridging oxygen from methoxide occupied the remaining positions. The crystal structure accounted for dinuclear complexes interacting to each other via H-bonds involving C–H groups of bipy and monodentate chloride anions of an adjacent molecule. Theoretical studies were conducted by DFT methods employing B3LYP in combination with 6-31G(d). Larger basis sets (6-311G(d) and cc-pVDZ) were taken into account to assess the performance of B3LYP/6-31G(d) in dealing with equilibrium geometry and population analysis. This standard methodology showed to be a reasonable performer to reproduce geometric parameters keeping the computational cost very low.</p> Creator An entity primarily responsible for making the resource <a href="https://exportcvuy.anii.org.uy/cv/?ccb02b65554e7ce6b46852915a8b3294bb7ff3c7facd978a1e03eeafd2eaa5bebb0e9df36ac0ec5ddf7c9b579d6e672f373c2b025030c04e1121b0d88ef302de" target="_blank"><strong>Luzardo, Florencia</strong></a> <a href="https://exportcvuy.anii.org.uy/cv/?e635b6babb330f7d853c44bebf28147f45249ebe02a83f148a2cc7d1d4cfc6eb7c052c905498e0db71ce84c545c5bc262c0c1fa15dd485e385d82024819cf422" target="_blank"><strong>Álvarez, Natalia</strong></a> <strong>Soca Rosas, Carolina</strong> <a href="https://exportcvuy.anii.org.uy/cv/?9e450ba14cecd9ab4f3eb3afee24db93c31091b76bdf313eaf4bb6f48e1aab267b159257e1da3edcf0943d49db8b33f104e170e20dcc8350cdee43a625f33f4e" target="_blank"><strong>Kremer, Carlos</strong></a> <strong>Stucchi de Camargo, Andrea S.</strong> <a href="https://exportcvuy.anii.org.uy/cv/?527cc3038d59833a4c909767bd7f6a3379095d3a0cdc61b11c5885fee523d22afd20bae2ffe6db18c286b4d96984040347c98393790883f271799b54992d9ed0" target="_blank"><strong>Gancheff, Jorge S.</strong></a> Source A related resource from which the described resource is derived Journal of Chemical Crystallography v. 51, 2021. -- pp. 1-8 Publisher An entity responsible for making the resource available Springer Date A point or period of time associated with an event in the lifecycle of the resource 2021 Rights Information about rights held in and over the resource <strong>Información sobre Derechos de Autor</strong> <p>(Por favor lea este aviso antes de abrir los documentos u objetos)</p> <p><strong>La legislación uruguaya protege el derecho de autor</strong> sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común 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)</p> <p><strong>ADVERTENCIA</strong> - 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.</p> Format The file format, physical medium, or dimensions of the resource PDF Language A language of the resource Inglés Type The nature or genre of the resource Artículo Identifier An unambiguous reference to the resource within a given context https://doi.org/10.1007/s10870-019-00817-1  Cobre DFT Teoría funcional de la densidad https://riquim.fq.edu.uy/files/original/815276df210e8b16ff2916469ee7859b.pdf d9a4d133f7fbdf20edcec4a5f3d6fc52 https://riquim.fq.edu.uy/files/original/0e8478d87e733e73f36a66c03ac94180.jpg dea71e477ce2d8ab9d35ebcde3ee70b0 Omeka Image File The metadata element set that was included in the `files_images` table in previous versions of Omeka. These elements are common to all image files. Bit Depth 8 Channels 3 Height 174 Width 156 Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Bibliografía Nacional Química Description An account of the resource Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha. Contributor An entity responsible for making contributions to the resource Departamento de Documentación y Biblioteca RIQUIM Document A resource containing textual data. Note that facsimiles or images of texts are still of the genre text. Original Format If the image is of an object, state the type of object, such as painting, sculpture, paper, photo, and additional data Pdf <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource <strong>Synthesis and evaluation of new heteroaryl nitrones with spin trap properties.</strong> Subject The topic of the resource COMPUTACION QUIMICA <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> ESPECTROSCOPIA DE RESONANCIA ESPIN <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> RADICALES LIBRES <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> REACCIONES DE FENTON <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> QUINOXALINAS <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> TEORIA FUNCIONAL DE LA DENSIDAD <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> BIBLIOGRAFIA NACIONAL QUIIMICA <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> 2020 <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> Abstract A summary of the resource. A new series of heteroaryl nitrones were synthesized and evaluated as free radical traps due to the results showed in our previous report. The physicochemical characterization of these new nitrones by electron spin resonance (ESR) demonstrated their high capability to trap and stabilize different atom centered free radicals generated by the Fenton reaction. Additionally, we intensely studied them in terms of their physicochemical properties. Kinetic studies, including the use of a method based on competition and the hydroxyl adduct decay, gave the corresponding rate constants and half-lives at the physiological pH of these newly synthesized nitrones. New nitrones derived from quinoxaline 1,4-dioxide heterocycles were more suitable than DMPO to trap hydroxyl free radicals with a half-life longer than two hours. We explain some of the results using computational chemistry through density functional theory (DFT). <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> Creator An entity primarily responsible for making the resource <strong>Barriga González, Germán</strong> <strong>Aliaga, C.</strong> <strong>Chamorro, E.</strong> <strong>Olea-Azar, C.</strong> <strong>Norambuena, E.</strong> <strong>Porcal, Williams</strong> <strong>González, Mercedes</strong> <strong>Cerecetto, Hugo</strong> Source A related resource from which the described resource is derived RSC Advances v.10, no. 66. -- 2020. p. 40127-40135 <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> Publisher An entity responsible for making the resource available Royal Society of Chemistry <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> Date A point or period of time associated with an event in the lifecycle of the resource 2020 <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> Rights Information about rights held in and over the resource <p><strong>Información sobre Derechos de Autor</strong> (Por favor lea este aviso antes de abrir los documentos u objetos)<strong> La legislación uruguaya protege el derecho de autor </strong>sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común 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 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.</p> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> Format The file format, physical medium, or dimensions of the resource Pdf <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> Language A language of the resource Inglés <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> Type The nature or genre of the resource Artículo <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> Identifier An unambiguous reference to the resource within a given context DOI: 10.1039/d0ra07720h <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> <div id="sconnect-is-installed" style="display: none;">2.11.0.0</div> Computación química Espectroscopía de resonancia Espin Quinoxalinas Radicales libres Teoría funcional de la densidad https://riquim.fq.edu.uy/files/original/56c9f8b6720323205ed9cf8986e8f7bf.pdf 0ebebc2e46cd599f97051dd7aefd7031 https://riquim.fq.edu.uy/files/original/456cf95f6a2d1d5d9b6039f3d34345b2.jpg ed06d55191dc240150162e9495a671e4 Omeka Image File The metadata element set that was included in the `files_images` table in previous versions of Omeka. These elements are common to all image files. Bit Depth 8 Channels 3 Height 195 Width 146 Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Bibliografía Nacional Química Description An account of the resource Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha. Contributor An entity responsible for making contributions to the resource Departamento de Documentación y Biblioteca RIQUIM Document A resource containing textual data. Note that facsimiles or images of texts are still of the genre text. Original Format If the image is of an object, state the type of object, such as painting, sculpture, paper, photo, and additional data PDF Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource <strong>Unraveling the Lithium Bis(trifluoromethanesulfonyl)imide (LiTFSI) Doping Mechanism of Regioregular Poly(3-hexylthiophene): Experimental and Theoretical Study</strong> Subject The topic of the resource SEMICONDUCTORES DIODOS ORGANICOS TEORIA FUNCIONAL DE LA DENSIDAD EMISORES DE LUZ BIBLIOGRAFIA NACIONAL QUIMICA 2020 Abstract A summary of the resource. In the present report, we present a combined experimental and theoretical study on the lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) doping mechanism of regioregular poly(3-hexyl thiophene) (P3HT). First, we focus on the effects of LiTFSI doping in both crystalline and amorphous structures of P3HT by performing a complete structural analysis supported by classical molecular dynamics (MD) calculations. Then, we study the effects of LiTFSI doping on electronic properties such as charge transfer and charge transport by performing Raman and impedance spectroscopy, in both cases supported by density of functionals theory (DFT) calculations using periodic boundary conditions. Our structural analysis suggests that the LiTFSI dopant is mainly located in the amorphous region and only a small fraction is located in the crystalline region. In addition, our DFT calculations also suggest that the LiTFSI dopant can effectively act as an electronic acceptor only when it is located in the vicinity of and is accessible to the thiophene rings of P3HT due to the formation of a π···Li chemical bond as an anchoring mechanism, permitting the electronic charge loss of thiophene rings through the sulfonyl groups. A thorough understanding of the LiTFSI doping mechanism of poly(alkyl thiophenes) (P3HT in this particular case) is crucial to elucidating not only the electronic but also the eventual mixed ionic–electronic transport mechanism and its promising properties, particularly as electrodes for lithium ion battery applications. Creator An entity primarily responsible for making the resource <strong>Mombrú, Dominique</strong> <strong>Romero, Mariano</strong> <strong>Faccio, Ricardo</strong> <strong>Mombrú, Alvaro W.</strong> Source A related resource from which the described resource is derived Journal of Physical Chemistry C. v. 124, no. 13, 2020. --p. 7061-7070 Publisher An entity responsible for making the resource available American Chemical Society Date A point or period of time associated with an event in the lifecycle of the resource 2020 Rights Information about rights held in and over the resource <p><strong>Información sobre Derechos de Autor</strong> (Por favor lea este aviso antes de abrir los documentos u objetos)<strong> La legislación uruguaya protege el derecho de autor </strong>sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común 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 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.</p> Format The file format, physical medium, or dimensions of the resource PDF Language A language of the resource Inglés Type The nature or genre of the resource Artículo Identifier An unambiguous reference to the resource within a given context https://doi.org/10.1021/acs.jpcc.0c00407 Bibliografía Nacional Química Diodos orgánicos emisorez de luz Semiconductores Teoría funcional de la densidad https://riquim.fq.edu.uy/files/original/f71bc57a4d537ba87eeefd15482d6b23.pdf 0ebebc2e46cd599f97051dd7aefd7031 https://riquim.fq.edu.uy/files/original/defd63ad44a992c22f912ab36a49289c.jpg f6752ae576c234bee3b0b641d0901150 Omeka Image File The metadata element set that was included in the `files_images` table in previous versions of Omeka. These elements are common to all image files. Bit Depth 8 Channels 4 Height 263 IPTC Array a:2:{s:6:"byline";s:10:"cvo.covers";s:11:"object_name";s:24:"GCOO_71-11-13_cover.indd";} IPTC String byline:cvo.covers object_name:GCOO_71-11-13_cover.indd Width 200 Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Bibliografía Nacional Química Description An account of the resource Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha. Contributor An entity responsible for making contributions to the resource Departamento de Documentación y Biblioteca RIQUIM Document A resource containing textual data. Note that facsimiles or images of texts are still of the genre text. Original Format If the image is of an object, state the type of object, such as painting, sculpture, paper, photo, and additional data PDF Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource <strong>A Zn(II) luminescent complex with a Schiff base ligand : solution, computational and solid state studies</strong> Subject The topic of the resource COMPLEJOS DE ZINC TEORIA FUNCIONAL DE LA DENSIDAD BIBLIOGRAFIA NACIONAL QUIMICA 2018 Abstract A summary of the resource. A new mononuclear complex of zinc(II), [Zn(HL)2]∙2DMF (H2L = (E)-N′-((E)-(hydroxyimino)butan-2-ylidene)salicyloylhydrazide, DMF = N,N-dimethylformamide), was prepared and characterized. Single-crystal X-ray crystallography revealed a six-coordinate zinc(II) surrounded by nitrogen of the oxime function and oxygen and distal nitrogens of the acylhydrazone group. This entity also exists in solution as demonstrated by 1H-NMR and potentiometric titrations. The computational analysis showed that the molecular orbitals involved in the main electronic transitions of the complex species in solution are centered on the ligand with negligible contribution of the metal ion. The photophysical properties of the complex were evaluated in solution and in the solid state. Luminescence studies showed that the solid has a strong emission at 550 nm with a large Stokes shift with respect to absorption. The solid state fluorescence emission is ascribed to ligand-centered and/or ligand-to-ligand charge transfer transitions, following the DFT results in solution. A comparison with a previously reported mononuclear [Zn(HL)2] allowed the investigation of the influence of DMF molecules in the structural packing and the luminescence properties. Creator An entity primarily responsible for making the resource <strong>Martínez, Sebastián</strong> <strong>Igoa, Fernando</strong> <strong>Carrera, Ignacio.</strong> <a title="Curriculum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=502f70a0642a910f5abf0e0d5c853b61" target="_self"><strong>Seoane, Gustavo.</strong></a> <a title="Curriculum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=f31ba94f764507db0d42d457038dd734" target="_self"><strong>Veiga, Nicolas</strong></a> <strong>De Camargo, Andrea S. S.</strong> <a title="Curriculum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=6f16399c452f7b13f8a01a148cb38e12" target="_self"><strong>Kremer, Carlos</strong></a> <a title="Curriculum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=b1b8a8c8b1a5835b874ac1994003c38d" target="_self"><strong>Torres, Julia</strong></a> Source A related resource from which the described resource is derived Journal of Coordination Chemistry v. 71, 2018. -- p. 874-889 Publisher An entity responsible for making the resource available Taylor & Francis Date A point or period of time associated with an event in the lifecycle of the resource 2018 Rights Information about rights held in and over the resource <p><strong>Información sobre Derechos de Autor</strong></p> <p>(Por favor lea este aviso antes de abrir los documentos u objetos)</p> <p><strong>La legislación uruguaya protege el derecho</strong> de autor sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común 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)</p> <p><strong> ADVERTENCIA -</strong> 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.</p> Format The file format, physical medium, or dimensions of the resource PDF Language A language of the resource Inglés Type The nature or genre of the resource Artículo Identifier An unambiguous reference to the resource within a given context DOI: 10.1080/00958972.2018.1438607 Complejos de Zinc Teoría funcional de la densidad https://riquim.fq.edu.uy/files/original/98de92f1dff9b0f755549107f0b0563d.pdf 0ebebc2e46cd599f97051dd7aefd7031 https://riquim.fq.edu.uy/files/original/bc3666179be9c81a967c073967032523.gif d1fa62dfda561300dbb2261f76e89cd2 Omeka Image File The metadata element set that was included in the `files_images` table in previous versions of Omeka. These elements are common to all image files. Bit Depth 8 Channels 3 Height 150 Width 111 Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Bibliografía Nacional Química Description An account of the resource Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha. Contributor An entity responsible for making contributions to the resource Departamento de Documentación y Biblioteca RIQUIM Document A resource containing textual data. Note that facsimiles or images of texts are still of the genre text. Original Format If the image is of an object, state the type of object, such as painting, sculpture, paper, photo, and additional data PDF Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource <strong>DFT study of methanol adsorption on PtCo(111)</strong> Subject The topic of the resource METANOL TEORIA FUNCIONAL DE LA DENSIDAD ADSORCION BIBLIOGRAFIA NACIONAL QUIMICA 2017 Abstract A summary of the resource. Methanol adsorption on PtCo(111) surface at low coverage is studied using Density Functional Theory (DFT) calculations without and with van der Waals corrections. We investigated the PtCo FCT alloy surface with a uniform distribution. The most favorable site for CH3OH adsorption is on top of a Co atom, with an adsorption energy of −0.92 eV. Methanol attachs to the surface by the O atom, with a distance of 2.24 Å. The molecule presents a small distortion after adsorption. The COCo bond angle is 142°. The CH bonds are strengthened whereas the CO and OH bonds are weakened. A charge transfer from C atom to O atom occurs upon adsorption, and then further transfer occurs to the Co atom on the surface. The calculated vibrational frequencies for adsorbed methanol present a red-shift displacement compared to gas-phase, confirming the adsorption process. Creator An entity primarily responsible for making the resource <strong>Orazi, V.</strong> <strong>Berchthold, P.</strong> <strong>Jasen, P. V.</strong> <a title="Curriculum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=fc7cd71892b1a9968ee19230dafdbd01" target="_blank"><strong>Faccio, Ricardo</strong></a> <strong>Pronsato, M. E.</strong> <strong>González, E. A.</strong> Source A related resource from which the described resource is derived Applied Surface Science |g v. 420, 2017. -- p. 383-389 Publisher An entity responsible for making the resource available Elsevier Date A point or period of time associated with an event in the lifecycle of the resource 2017 Rights Information about rights held in and over the resource <p><strong>Información sobre Derechos de Autor</strong></p> <p>(Por favor lea este aviso antes de abrir los documentos u objetos)</p> <p><strong>La legislación uruguaya protege el derecho</strong> de autor sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común 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)</p> <p><strong> ADVERTENCIA -</strong> 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.</p> Format The file format, physical medium, or dimensions of the resource PDF Language A language of the resource Inglés Type The nature or genre of the resource Artículo Identifier An unambiguous reference to the resource within a given context DOI: 10.1016/j.apsusc.2017.05.159 Adsorción Metanol Teoría funcional de la densidad