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Dublin Core
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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.
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>Modulation of the Physicochemical Properties of Heteropolynuclear Assemblies Containing Lanthanide Ions and 2,2'-oxydiacetate</strong>
Subject
The topic of the resource
QUIMICA INORGANICA
LANTANIDOS
COMPLEJOS
BIBLIOGRAFIA NACIONAL QUIMICA
2011
Abstract
A summary of the resource.
This work focuses on the polynuclear complexes formed by a lanthanide ion (Ln), a bivalent cation (M) and oxydiacetate (oda) as bridging ligand, with general formula [Ln2M3(oda)6(H2O)6] � xH2O. The complexes can adopt more than one polymorphic structure, being the hexagonal (P6/mcc) and cubic (Fd3c) the most noticeable, as determined by x-ray powder diffraction. The influence of Ln and M on the solid-state structure is discussed. In addition, potentiometric studies are performed to support the existence of polynuclear species in solution.
Creator
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<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=6f16399c452f7b13f8a01a148cb38e12" target="_blank"><strong>Kremer, Carlos</strong></a>
<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=b1b8a8c8b1a5835b874ac1994003c38d" target="_blank"><strong>Torres, Julia</strong></a>
<strong>Peluffo, Florencia</strong>
<strong>Pintos, Valentina</strong>
<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=8b1a957170f0b5988597d2cc3d6f732b" target="_blank"><strong>Suescun, Leopoldo</strong></a>
<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=fc7cd71892b1a9968ee19230dafdbd01" target="_blank"><strong>Faccio, Ricardo</strong></a>
<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=31ed37f6d0196c1ca18c1b4dfab6de76" target="_blank"><strong>Mombrú, Alvaro W.</strong></a>
<strong>Dominguez, Sixto</strong>
Source
A related resource from which the described resource is derived
Macromolecular Symposia v. 304, no. Macromolecular Complexes, 2011. -- p. 72-79
Publisher
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Wiley
Date
A point or period of time associated with an event in the lifecycle of the resource
2011
Rights
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<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</strong> protege el derecho 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</p>
<p>(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>
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PDF
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Inglés
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Artículo
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DOI: 10.1002/masy.201150610
Complejos
Lantanidos
Química Inorgánica
-
https://riquim.fq.edu.uy/files/original/9e5ee0f7f1e2751a8606014eeb7b4dfd.pdf
00856400ed20b3ff9ad90ff1d68f3dcc
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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.
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Title
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<strong>Comparative study of nanoporous Ln–Cu coordination polymers containing iminodiacetate as bridging ligand</strong>
Subject
The topic of the resource
QUIMICA INORGANICA
ESTRUCTURA CRISTALINA
POLIMEROS
LANTANIDOS
BIBLIOGRAFIA NACIONAL QUIMICA
2011
Abstract
A summary of the resource.
The stoichiometric reaction of copper(II) chloride with iminodiacetic acid (H2ida), and lanthanide(III) chloride in water yields the heteropolynuclear complexes [Ln2Cu3(ida)6]�xH2O. In this work, the synthesis and full characterization of those complexes with Ln = Ce, Ho is presented. The structures are based on [Cu(ida)2] building blocks, linked by the Ln ions via carboxylate bridges. The formation of nanochannels along the crystallographic c axis is verified. The comparison with analogous complexes containing other Ln ions, shows that the channels are perfectly tuneable in size along the series. These chemical systems were also investigated in solution (25.0 �C, I = 0.5 M Me4NCl) by potentiometry. The same kind of polynuclear species have been found in aqueous solution.
Creator
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<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=b1b8a8c8b1a5835b874ac1994003c38d" target="_blank"><strong>Torres, Julia</strong></a>
<strong>Morales, Paula</strong>
<strong>Dominguez, Sixto</strong>
<strong>González-Platas, Javier</strong>
<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=fc7cd71892b1a9968ee19230dafdbd01" target="_blank"><strong>Faccio, Ricardo</strong></a>
<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=94a8ff70d2730e3c95703f810fd79d7c" target="_blank"><strong>Castiglioni, Jorge</strong></a>
<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=31ed37f6d0196c1ca18c1b4dfab6de76" target="_blank"><strong>Mombrú, Alvaro W.</strong></a>
<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=6f16399c452f7b13f8a01a148cb38e12" target="_blank"><strong>Kremer, Carlos</strong></a>
Source
A related resource from which the described resource is derived
Journal of Molecular Structure v. 1004, no. 1-3, 2011. -- p. 215-221
Publisher
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Elsevier
Date
A point or period of time associated with an event in the lifecycle of the resource
2011
Rights
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<p align="LEFT"><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</strong> protege el derecho 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</p>
<p>(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 style="margin-bottom: 0cm;"><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>
<p><br /><br /></p>
<p style="margin-bottom: 0cm;"> </p>
Format
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PDF
Language
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Inglés
Type
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Artículo
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doi:10.1016/j.molstruc.2011.08.007
Estructura cristalina
Lantanidos
Polímeros
Química Inorgánica
-
https://riquim.fq.edu.uy/files/original/1ccdb5ddff318ba738cec767747ee833.pdf
00856400ed20b3ff9ad90ff1d68f3dcc
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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.
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
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<strong>The graphene nanoribbon : One of the strongest materials</strong>
Subject
The topic of the resource
FISICA
GRAFENO
BIBLIOGRAFIA NACIONAL QUIMICA
2011
LIBROS-ANALITICA
Creator
An entity primarily responsible for making the resource
<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=fc7cd71892b1a9968ee19230dafdbd01" target="_blank"><strong>Faccio, Ricardo</strong></a>
<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=31ed37f6d0196c1ca18c1b4dfab6de76" target="_blank"><strong>Mombru, Alvaro W.</strong></a>
Source
A related resource from which the described resource is derived
The Carbon nanoworld : from graphene to nanotubes / Alvaro W. Mombrú, Mauricio Terrones, eds. -- Kerala : Transworld Research Network , 2011. -- p. 23-41
Publisher
An entity responsible for making the resource available
Transworld Research Network
Date
A point or period of time associated with an event in the lifecycle of the resource
2011
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</strong> protege el derecho 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</p>
<p>(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>
<p> </p>
Format
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Papel
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Language
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Type
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Capítulo de libro
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ISBN : 978-81-7895-516-2
Física
Grafeno
-
https://riquim.fq.edu.uy/files/original/8a5701860087298b65d0f57a5635b943.pdf
2704653e66ca5b871c9b9d9763869694
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Omeka Image File
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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.
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>Interaction between alkyl radicals and single wall carbon nanotubes</strong>
Subject
The topic of the resource
QUIMICA ORGANICA
RADICALES LIBRES
NANOTUBOS DE CARBONO
NANOTECNOLOGIA
BIBLIOGRAFIA NACIONAL QUIMICA
2012
Abstract
A summary of the resource.
The addition of primary, secondary, and tertiary alkyl radicals to single wall carbon nanotubes (SWCNTs) was studied by means of dispersion corrected density functional theory. The PBE, B97-D, M06-L, and M06-2X functionals were used. Consideration of Van der Waals interactions is essential to obtain accurate addition energies. In effect, the enthalpy changes at 298 K, for the addition of methyl, ethyl, isopropyl, and tert-butyl radicals onto a (5,5) SWCNT are: �25.7, �25.1, �22.4, and �16.6 kcal/mol, at the M06-2X level, respectively, whereas at PBE/6-31G* level they are significantly lower: �25.0, �19.0, �16.7, and �5.0 kcal/mol respectively. Although the binding energies are small, the attached alkyl radicals are expected to be stable because of the large desorption barriers. The importance of nonbonded interactions was more noticeable as we moved from primary to tertiary alkyl radicals. Indeed, for the tert-butyl radical, physisorption onto the (11,0) SWCNT is preferred rather than chemisorption. The bond dissociation energies determined for alkyl radicals and SWCNT follow the trend suggested by the consideration of radical stabilization energies. However, they are in disagreement with some degrees of functionalization observed in recent experiments. This discrepancy would stem from the fact that for some HiPco nanotubes, nonbonded interactions with alkyl radicals are stronger than covalent bonds.
Creator
An entity primarily responsible for making the resource
<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=330eeda61de9937431a7182c44a5ee24" target="_blank"><strong>Denis, Pablo A.</strong></a>
Source
A related resource from which the described resource is derived
Journal of Computational Chemistry v. 33, no. 17, 2012. -- p. 1511-1516
Publisher
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Wiley
Date
A point or period of time associated with an event in the lifecycle of the resource
2012
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</strong> protege el derecho 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</p>
<p>(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>
<p> </p>
<p> </p>
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PDF
Language
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Inglés
Type
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Artìculo
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DOI: 10.1002/jcc.22981
Nanotecnología
nanotubos de carbono
Radicales libres
-
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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.
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>Chemical Reactivity of Electron-Doped and Hole-Doped Graphene</strong>
Subject
The topic of the resource
REACCIONES QUIMICAS
GRAFENO
BIBLIOGRAFIA NACIONAL QUIMICA
2013
Abstract
A summary of the resource.
The chemical reactivity of electron-doped and hole-doped graphene was studied by means of first principles calculations, on the basis of dispersion corrected density functional theory. To model hole-doped graphene, the widely known electron acceptor 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4-TCNQ) was utilized, while the electron donor tetrathiafulvalene (TTF) was selected for the electron-doped case. The results demonstrate that the reactivity of graphene can be modified by the adsorption of electron donating/withdrawing molecules. The reactions considered were the addition of fluorine atoms and hydroxyl radicals. In both cases, it was observed that the adsorption of F4-TCNQ and TTF increased the reactivity of graphene. This outcome was expected for electron-doped graphene because we have recently shown that lithium increases the reactivity of graphene. Yet, for F4-TCNQ, the finding is surprising given that this molecule accepts 0.4 e− from graphene. The gas phase free energies of association are calculated to be negative for F4-TCNQ and TTF, but for the latter is only −2.5 kcal/mol. The results obtained employing infinite models and using the VDW-DF and M06-L functionals are supported by cluster model calculations performed with the M06-2X method. When TTF was adsorbed onto graphene, a charge transfer from TTF to graphene was not observed. However, when TTF and F4-TCNQ are simultaneously adsorbed on opposite sides of the graphene sheet, the amount of charge accepted by F4-TCNQ and donated by TTF is increased. This work clearly suggests that dual doping is a useful tool to expand, even to a greater extent, the possibilities to tune the properties of graphene. Further work must be devoted to synthesize better electron donors and acceptors and thus allow for larger charge transfer.
Creator
An entity primarily responsible for making the resource
<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=330eeda61de9937431a7182c44a5ee24" target="_blank"><strong>Denis, Pablo A.</strong></a>
Source
A related resource from which the described resource is derived
Journal of Physical Chemistry C v. 117, no. 8, 2013. -- p. 3895-3902
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
2013
Rights
Information about rights held in and over the resource
<p align="LEFT"><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</strong> protege el derecho 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</p>
<p>(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 style="margin-bottom: 0cm;"><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
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PDF
Language
A language of the resource
Inglés
Type
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Artículo
Identifier
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dx.doi.org/10.1021/jp306544m
Grafeno
Reacciones químicas
-
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Dublin Core
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Title
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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.
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Departamento de Documentación y Biblioteca
RIQUIM
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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
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<strong>Concentration dependence of the band gaps of phosphorus and sulfur doped graphene</strong>
Subject
The topic of the resource
GRAFENO
FOSFORO
SULFURO
BIBLIOGRAFIA NACIONAL QUIMICA
2013
Abstract
A summary of the resource.
First principle calculations were applied to study the electronic properties of S and P-doped graphene. In particular, the PBE and HSE06 density functionals were utilized. The comparison of the band gaps obtained with both functionals indicated that the band gaps at the PBE level are only slightly smaller than those obtained with HSE06. Specifically, the deviation variation was much smaller than that observed for carbon nanotubes or graphane. Phosphorus doping is somewhat more effective in opening larger optical gaps. The latter decreases very fast, upon lowering of dopant concentration. In the case of S-doping, for a doping concentration smaller than 0.5 at.%, the gaps are close to 0.1–0.2 eV, making the material not too attractive to develop graphene based electronics. However, for phosphorus doping, a dopant concentration of 0.5% is still useful as band gaps close to 0.3–0.4 eV are expected. Further work must be devoted to obtain larger band gaps by doping graphene with heteroatoms, which are necessary to develop graphene based electronics.
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<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=330eeda61de9937431a7182c44a5ee24" target="_blank"><strong>Denis, Pablo A.</strong></a>
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Computational Materials Science v. 67, 2013. -- p. 203-206
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Elsevier
Date
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2013
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<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</strong> protege el derecho 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</p>
<p>(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>
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http://dx.doi.org/10.1016/j.commatsci.2012.08.041
Fósforo
Grafeno
Sulfuro
-
https://riquim.fq.edu.uy/files/original/9c4945b8d1d96fe2f7aa058269e90aed.pdf
00856400ed20b3ff9ad90ff1d68f3dcc
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Dublin Core
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Title
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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.
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Departamento de Documentación y Biblioteca
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Title
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<strong>Tuning the electronic properties of doped bilayer graphene with small structural changes</strong>
Subject
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GRAFENO
PROPIEDADES ELECTRONICAS
BIBLIOGRAFIA NACIONAL QUIMICA
2011
Abstract
A summary of the resource.
Bilayer graphene simultaneously doped with two different second-row atoms (aluminum and phosphorus) was investigated employing first-principle density functional calculations (LDA, VDW-DF and M06-L). In agreement with the results obtained for bilayer graphene doped with one type of heteroatom, we found that at 1.56% atomic doping of Al and 1.56% atomic doping of P, the structure with sheets not linked is more stable than that with an Al–P bond. While all methods agreed in predicting the most stable structure, the relative energies of the structural isomers were different at the three levels of theory considered. The electronic properties of doped bilayer graphene showed an unusual variation upon small conformational changes. In effect, metallic, semiconducting and semimetallic properties were observed upon variation of the protruding orientation of the heteroatoms. The electronic properties of bilayer graphene seem to be determined by the layer whose heteroatom protrudes into the interlayer region. When Al protrudes in and P out metallic properties are observed. However, when P protrudes in and Al in a small band gap semiconductor is obtained. This work shows that the electronic properties of bilayer graphene can be more easily tuned than those of monolayer graphene because a small conformational change can induce a metallic to semiconductor transition or vice versa.
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<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=330eeda61de9937431a7182c44a5ee24" target="_blank"><strong>Denis, Pablo A.</strong></a>
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Computational and Theoretical Chemistry v. 974, no. 1-3, 2011. -- p. 21-25
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Elsevier
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2011
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<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</strong> protege el derecho 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</p>
<p>(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>
<p> </p>
<p> </p>
<p> </p>
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doi:10.1016/j.comptc.2011.07.006
Grafeno
Propiedades electrónicas
-
https://riquim.fq.edu.uy/files/original/c8c6f62cf03ade995c1f891e24293c9f.pdf
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Dublin Core
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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
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Title
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<strong>Theoretical investigation of the stacking interactions between curved conjugated systems and their interaction with fullerenes</strong>
Subject
The topic of the resource
INVESTIGACIONES TEORICAS
FORMACION DE COMPLEJOS
SISTEMAS CONJUGADOS
BIBLIOGRAFIA NACIONAL QUIMICA
2011
Abstract
A summary of the resource.
Herein, we perform a M06-2X/6-311G investigation of the homo and mixed dimers formed between corannulene, sumanene, and pentaindenocorannulene; also, their complexes with C60 and C70 were studied. Despite the lower area of sumanene, the interaction of the sumanene-dimer is stronger that of the corannulene- dimer because of CH–p interactions. For mixed-dimers, when the concave and convex sides perfectly match the interactions are similar to those of the homodimers. However, when the concave area is larger than the convex one, CH–p interactions become important and perfect stacking is lost. The interaction between pentaindenocorannulene-C60 is twice that of corannulene-C60, and DG298 = �10.8 kcal/ mol. Thus, pentaindenocorannulene is a better choice to catch C60
Creator
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<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=330eeda61de9937431a7182c44a5ee24" target="_blank"><strong>Denis, Pablo A.</strong></a>
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Chemical Physics Letters v. 516, no. 1-3, 2011. -- p. 82-87
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Elsevier
Date
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2011
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<p> </p>
<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</strong> protege el derecho 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</p>
<p>(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>
<p> </p>
<p> </p>
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doi:10.1016/j.cplett.2011.09.058
Formación de complejos
Investigaciones teóricas
Sistemas conjugados
-
https://riquim.fq.edu.uy/files/original/a45a9568415cc6d3d82fe226672fb847.pdf
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Title
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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
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A resource containing textual data. Note that facsimiles or images of texts are still of the genre text.
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Title
A name given to the resource
<strong>Monolayer and Bilayer Graphene Functionalized with Nitrene Radicals</strong>
Subject
The topic of the resource
GRAFENO
NANOTECNOLOGIA
BIBLIOGRAFIA NACIONAL QUIMICA
2011
Abstract
A summary of the resource.
The covalent functionalization of graphene with nitrene radicals has been investigated employing first principles calculations. Perfect graphene is very reactive against nitrene radicals and the binding energy per NH group is significantly increased when the nitrene groups are agglomerated. For bilayer graphene, we determined that the presence of a second layer does not affect the reactivity of the upper layer from a thermodynamical stand point. High levels of functionalization are needed to open a band gap in nitrene-modified graphene. At the LDA, GGA, LDA+U and HSE06 levels, we did not observe band gap opening even for the addition of one NH group per 32 carbons. This result is in contrast with a recent experimental study that attributed the band gap opening of epitaxial graphene to the adsorption of one nitrene radical per 53 carbon atoms. The small amount of adsorbed nitrene radicals is also in contrast with our results that predicted a large reactivity. We attribute this discrepancy to the large size of trimethylsilane that inhibited the agglomeration of nitrene radicals. Thus, it is possible to control the number of nitrene groups added just by varying the size of the functional group attached to nitrogen. For small functional groups like NH, it is feasible that the synthesis of 100% functionalized graphene is feasible because the binding energy per NH is duplicated with respect to the isolated addition. The addition of NH groups to graphene is more favorable when the functionalized CC bonds are broken. However, the structure with the disrupted CC bonds may prove difficult to synthesize because the break of CC bonds is not favorable at lower levels of functionalization
Creator
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<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=330eeda61de9937431a7182c44a5ee24" target="_blank"><strong>Denis, Pablo A.</strong></a>
<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=61cb9707d2f1b34e7a18f0e5255264e0" target="_blank"><strong>Iribarne Restuccia, Federico Pablo</strong></a>
Source
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Journal of Physical Chemistry C v. 115, no. 1, 2011. -- p. 195-203
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American Chemical Society
Date
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2011
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<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</strong> protege el derecho 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</p>
<p>(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>
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doi: 10.1021/jp107057e
Grafeno
Nanotecnología
-
https://riquim.fq.edu.uy/files/original/40a81f90797c962d1c3d9e08af3dcbeb.pdf
00856400ed20b3ff9ad90ff1d68f3dcc
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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
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Departamento de Documentación y Biblioteca
RIQUIM
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A resource containing textual data. Note that facsimiles or images of texts are still of the genre text.
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Title
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<strong>Improving the Chemical Reactivity of Single Wall Carbon Nanotubes with Lithium Doping</strong>
Subject
The topic of the resource
CARBON
LITIO
NANOTECNOLOGIA
BIBLIOGRAFIA NACIONAL QUIMICA
2011
Abstract
A summary of the resource.
The effect of lithium doping on the reactivity of single-wall carbon nanotubes (SWCNTs) was studied by means of first principle calculations. Two prototype reactions were considered, the 1,3 dipolar cycloaddition and the attachment of free radicals. The results obtained employing the PBE,M06L, and M06-2X functionals indicated that lithium significantly increases the reaction energies. Although this effect is slightly increased upon diameter enlargement, it decreases when the distance between the functional group and lithium is augmented. We observed a stronger enhancement of reactivity for semiconducting SWCNTs as compared with the metallic ones. Regarding the endohedral and exohedral lithium dopings, both increase the binding energies, although for some functional groups the latter doping is far less effective because exohedral lithium can remove the fluorine atoms or hydroxyl or thiol groups from the tube walls. Therefore, endohedral lithium is expected to be more useful to enhance the reactions performed onto SWCNTs, whereas in some cases exohedral lithium may have a negative effect depending on the affinity that lithium has with the functional groups attached to the SWCNTs. If the lithium�functional group interaction is stronger than the binding energy between the nanotube and the functional group, the perfect sp2 framework of the nanotube will be restored. All of the functionals employed gave the same results from a qualitative standpoint, but important quantitative differences were observed in the magnitude of the reactivity enhancement.
Creator
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<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=330eeda61de9937431a7182c44a5ee24" target="_blank"><strong>Denis, Pablo A.</strong></a>
Source
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Journal of Physical Chemistry C v.115, no.41, 2011. --p. 20282-20288
Publisher
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American Chemical Society
Date
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2011
Rights
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<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</strong> protege el derecho 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</p>
<p>(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>
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DOI: 10.1021/jp2075397
Carbon
Litio
Nanotecnología
-
https://riquim.fq.edu.uy/files/original/1b7826585f3fdd67b6cf8bd8260fe398.pdf
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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.
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>Coupled cluster, B2PLYP and M06-2X investigation of the thermochemistry of five-membered nitrogen containing heterocycles, furan, and thiophene</strong>
Subject
The topic of the resource
TERMODINAMICA
HETEROCICLOS
BIBLIOGRAFIA NACIONAL QUIMICA
2011
Abstract
A summary of the resource.
Herein, the thermochemical properties of fivemembered rings heterocycles were studied employing the CCSD(T) methodology coupled with the correlation consistent basis sets and including corrections for relativistic and core-valence effects as well as anharmonicities of the potentials. For pyrrole, furan, imidazole, pyrazole, 1H- 1,2,4-triazole, and 1H-tetrazole, the mean absolute deviation (MAD) of the DHo f;298, computed at the CCSD(T) level, is 0.5 kcal/mol with respect to the experimental values. In the case of 1H-1,2,3-triazole, 2H-1,2,3-triazole, 4H-1,2,3- triazole, 4H-1,2,4-triazole, 2H-tetrazole, and pentazole, we propose the following DHo f;298: 62.6, 59.2, 85.0, 54.2, 77.7, and 107.5 kcal/mol, respectively. For thiophene, we revisit our previous result and propose a value of 26.0 kcal/mol. The theoretical estimations were used to study the performance of the M06-2X and B2PLYP functionals. Also, the convergence toward the complete basis set limit (CBS) was analyzed. M06-2X did not show a smooth convergence toward the CBS limit. Particularly, for the cc-pVTZ and ccpVQZ basis sets, some problems were detected. Yet, along the cc-pVQZ, cc-pV5Z, and cc-pV6Z basis sets, the TAE smoothly decreased. The diminution of the TAE upon increase in basis set was not expected because the opposite behavior is more frequently observed. The MAD of the total atomization energies determined at the M06-2X level was 0.42 kcal/mol, with respect to the CCSD(T) results. In the case of the double hybrid B2PLYP functional, a smooth convergence toward the CBS limit was detected, even though the performance seriously degradated when the basis set was increased. At the CBS limit, the MAD with respect to the CCSD(T) TAEs was 8.26 kcal/mol.
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<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=330eeda61de9937431a7182c44a5ee24" target="_blank"><strong>Denis, Pablo A.</strong></a>
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Theoretical Chemistry Accounts v. 129, no. 2, 2011. -- p. 219-227
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Springer
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2011
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<p><strong>La legislación uruguaya</strong> protege el derecho 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</p>
<p>(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>
<p> </p>
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DOI 10.1007/s00214-011-0922-z
Heterociclos
Termodinámica
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https://riquim.fq.edu.uy/files/original/c33264880efa60ad29fb036de7db95f1.pdf
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Bibliografía Nacional Química
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Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha.
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Title
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<strong>Chemical reactivity of Lithium doped monolayer and bilayer graphene</strong>
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GRAFENO
BIBLIOGRAFIA NACIONAL QUIMICA
2011
Abstract
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Herein, we perform a comparative investigation on the reactivity of pristine and lithium doped monolayer and bilayer graphene. To study the addition of free radicals and 1,3 dipolar cycloadditions, we employed periodic DFT calculations. In all cases lithium increases the reactivity, even though the effect is weaker for the 1,3 dipolar cycloaddition as compared with that exhibited by free radicals. The effect of lithium doping is local and decreases as the functional group is attached far from the lithium atom. The increased reactivity can be explained by analyzing the band structure at the Fermi level. Lithium doped graphene is metallic thus showing an increased reactivity toward free radicals as observed for metallic nanotubes. However, the metallic character of lithium doped graphene is lost when free radicals like OH, SH, H, F, and CH3 are attached; the Fermi level is raised and a gap is opened. The reactivity of bilayer graphene was almost unaffected by the lithium doping. Therefore, to enhance the reactivity of graphene it is crucial to use the monolayer form. Also, it is important to eliminate defects to decrease lithium diffusion to the other side of the sheet because Li atoms can remove the functional groups attached to graphene, forming compounds like LiOH, LiF, etc. Finally, for comparative purposes, we performed M06-2X and MP2 calculations for the addition of free radicals to lithium doped benzene. The results showed similar trends to those observed for graphene. This work demonstrates that lithium doping can dramatically increase the reactivity of graphene to such an extent that chemical groups that do not react with graphene become bonded when lithium is underneath. Thus, lithium doping can open new avenues for investigating the chemistry of the rather unreactive sp2 framework of graphene.
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<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=330eeda61de9937431a7182c44a5ee24" target="_blank"><strong>Denis, Pablo A.</strong></a>
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Journal of Physical Chemistry C v.115, no 27, 2011. -- p. 13392-13398
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American Chemical Society
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2011
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<p> </p>
<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</strong> protege el derecho 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</p>
<p>(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>
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dx.doi.org/10.1021/jp203547b
Grafeno
-
https://riquim.fq.edu.uy/files/original/af5e936e3d8f64b47aa86d7a55169931.pdf
00856400ed20b3ff9ad90ff1d68f3dcc
https://riquim.fq.edu.uy/files/original/817b7c2f78a88ba18f428796ab126b41.bmp
853681b830faed20dee7ec8ac70c25ec
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Title
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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.
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Departamento de Documentación y Biblioteca
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Title
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<strong>When noncovalent interactions are stronger than covalent bonds : Bilayer graphene doped with second row atoms, aluminum, silicon , phosphorus and sulfur</strong>
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QUIMICA FISICA
GRAFENO
BIBLIOGRAFIA NACIONAL QUIMICA
2011
Abstract
A summary of the resource.
Herein, we investigate bilayer graphene doped with second-row atoms using the LDA, M06-L, and VDWDF functionals. For 2–3 at.% or lower Al and P dopings the structure with a short interlayer distance and without a covalent bond between the heteroatoms is more stable than that with a covalent bond and longer interlayer separation. However, for Si the linked structure is more stable. Doped bilayer-graphene is prone to the attachment of more heteroatoms, as reflected by the large adsorption energies, which decrease in the following order Al > Si > P. We show that it is feasible to tune the electronic properties, and the interlayer-interaction energy varying the type or amount of second row atoms.
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<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=330eeda61de9937431a7182c44a5ee24" target="_blank"><strong>Denis, Pablo A.</strong></a>
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Chemical Physics Letters v. 508, no. 1-3, 2011. -- p. 95-101
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Elsevier
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2011
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<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</strong> protege el derecho 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</p>
<p>(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>
<p> </p>
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doi:10.1016/j.cplett.2011.04.018
Grafeno
Química Física
-
https://riquim.fq.edu.uy/files/original/acd80581e40c16aab63bdacd70f69976.pdf
00856400ed20b3ff9ad90ff1d68f3dcc
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Title
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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
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Departamento de Documentación y Biblioteca
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Title
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<strong>Theoretical investigation of Carbon-Sulfur triple bonds</strong>
Subject
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AZUFRE
CARBON
CALCULOS AB INITIO
CALCULOS DE LA DENSIDAD
BIBLIOGRAFIA NACIONAL QUIMICA
2011
Abstract
A summary of the resource.
By means of first principle calculations we have investigated a set of molecules that are presumed to contain carbon–sulfur triple bonds, namely HCSOH, H3SCH, cis-FCSF, F3CCSF3, and F5SCSF3. For HCSOH, FCSF, and H3SCH we used the CCSD(T) methodology and the correlation-consistent basis sets. On the other hand, F3CCSF3 and F5SCSF3 were studied at the B3LYP, M06-2X, MP2, and G3 levels of theory. We found that none of these molecules display a carbon–sulfur adiabatic bond dissociation energy (ABDE) as strong as diatomic CS (170.5 kcalmol�1), or a diabatic bond dissociation energy (DBDE) larger than the one found in SCO (212.0 kcal mol�1), although the DBDE of FCSF comes quite close at 208.3 kcalmol�1. The CS ABDEs of F3CCSF3, F5SCSF3, and H3SCH are comparable to that of a single C�S bond. In contrast with the experimental results, F3CCSF3 and F5SCSF3 are predicted to be linear with C3v and Cs symmetry, respectively, at the B3LYP/6-311+GACHTUNGTRENUNG(3df,2p) level. MP2/6-311+GACHTUNGTRENUNG(2df,2p) calculations support the C3v symmetry for F3CCSF3, despite F5SCSF3 not having a perfect linear structure; the CSC angle is 174.68, which is nearly 208 larger than the experimental value. The analysis of the carbene structures of HCSOH and H3SCH revealed that they are not significant, because the triplet state is dissociative in these cases. However, for F3CCSF3 and F5SCSF3, the carbene triplet states lie 0.81 and 0.77 eV above the singlet state, respectively. In the same vein, our investigation supports the presence of a strong double bond for HCSOH. The conflicting evidence available for F3CCSF3 and F5SCSF3 makes it very difficult to determine the nature of the CS bonds. However, the bond dissociation energies and the singlet– triplet splittings clearly suggest that these compounds should be considered as masked sulfinylcarbenes. The analysis of the bond dissociation energies challenges the existence of a triple bond in these five molecules, but from a strictly thermodynamic standpoint, cis-FCSF is found to be the candidate most likely to exhibit triplebond character.
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<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=330eeda61de9937431a7182c44a5ee24" target="_blank"><strong>Denis, Pablo A.</strong></a>
<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=61cb9707d2f1b34e7a18f0e5255264e0" target="_blank"><strong>Iribarne, Federico</strong></a>
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Chemistry European Journal v. 17, no. 6, 2011. -- p. 1979-1987
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Wiley
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2011
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<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</strong> protege el derecho 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</p>
<p>(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>
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http://dx.doi.org/10.1002/chem.201002840
Azufre
Cálculos Ab initio
Cálculos de la densidad
Carbon
-
https://riquim.fq.edu.uy/files/original/1659fc30c82fed67f819175d151a3eb0.pdf
e178036d9674f251826713e8851bbff2
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29d0567c44c6499cf35a5b5d5b9b1dc6
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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.
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Departamento de Documentación y Biblioteca
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PDF
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Title
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<strong>Theoretical characterization of the HSOH, H2SO and H2OS isomers</strong>
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TERMOQUIMICA
QUIMICA DE COMBUSTION
ESPECTROSCOPIA VIBRACIONAL
SULFUROS-COMPUESTOS
2008
BIBLIOGRAFIA NACIONAL QUIMICA
Abstract
A summary of the resource.
The HSOH, H2SO and H2OS isomers have been investigated employing the CCSD(T) methodology and the cc-pV(Xþd)Z X¼3,4,5,6 basis sets. The anharmonic force fields have been calculated to predict the fundamental vibrational frequencies, rotational constants, vibration–rotation corrections, anharmonic corrections to zero-point energies, and structural parameters. In addition to this, a spectroscopic characterization of the deuterated isomers D2SO and D2OS was performed. At the CCSD(T)/CBS limit and including corrections for scalar relativistic, spin orbit and core-valence correlation effects, the estimated enthalpies of formation are �28.1�1, �12.3�1, and 10.1�1 kcal/mol for HSOH, H2SO and H2OS, respectively. Finally, we discuss the problems faced during the extrapolation to the CBS limit of the properties investigated.
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<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=330eeda61de9937431a7182c44a5ee24" target="_blank"><strong>Denis, Pablo A.</strong></a>
Source
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Molecular Physics v.106, no. 21-23, 2008. -- p.2557-2567
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Taylor & Francis
Date
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2008
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<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</strong> protege el derecho 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</p>
<p>(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>
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DOI: 10.1080/00268970802603523
Espectroscopía vibracional
Química de combustión
Sulfuros - compuestos
Termoquímica
-
https://riquim.fq.edu.uy/files/original/cb96b79c7ca1b3be5d697868210e2f0a.pdf
e178036d9674f251826713e8851bbff2
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46ceff5ff99dd6fd290a4c64837e25c1
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Title
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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
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PDF
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Title
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<strong>Methane adsorption inside and outside pristine and N-doped single wall carbon nanotubes</strong>
Subject
The topic of the resource
METANO
ABSORCION DE GASES
CARBON
NANOTUBOS
2008
BIBLIOGRAFIA NACIONAL QUIMICA
Abstract
A summary of the resource.
The internal and external adsorption of CH4 on zigzag pristine and N-doped SWCNTs has been investigated employing first principles calculations. Two different substitutions were performed to obtain pyridinic (Npy) and graphitic (Nsp3 ) nitrogen. The adsorption of CH4 inside SWCNTs is expected to be more favorable than on groove sites for open-ended small diameter (0.7–1.1 nm) pure SWCNTs. In general, the introduction of N atoms increases the external adsorption energies (Eads). In the case of Npy-doped SWCNTs, they are increased over a 100%. However, for the internal adsorption, the Eads can be decreased or increased when N atoms are included. For the Nsp3 -doped (9,0) SWCNT, it is decreased with respect to the undoped tube. Thus, the optimal radius to encapsulate CH4 is increased upon N-doping. The adsorption isotherms of CH4 are going to be dependent on the production method of the SWCNTs, if they have open ends; this fact is in contrast with the experimental measurements on close-ended SWCNT. For undoped SWCNTs, the encapsulation inside small diameter (0.7–1.1 nm) SWCNT is going to be preferred over electric arc-SWCNTs (1.4–1.8 nm diameter). However, for N-doped SWCNTs, the opposite should be true, if enough nitrogen is introduced.
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<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=330eeda61de9937431a7182c44a5ee24" target="_blank"><strong>Denis, Pablo A.</strong></a>
Source
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Chemical Physics v. 353, 2008. -- p. 79-86
Publisher
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Elsevier
Date
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2008
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<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</strong> protege el derecho 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</p>
<p>(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>
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PDF
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doi:10.1016/j.chemphys.2008.07.024
Absorción de gases
Carbon
Metano
Nanotubos
-
https://riquim.fq.edu.uy/files/original/4cb5d1dea602533e2a97bd6abb946794.pdf
e178036d9674f251826713e8851bbff2
https://riquim.fq.edu.uy/files/original/05dda6b9e8cf47d5d384a1a810400d0c.bmp
538fd4301bc13b5e29546de13cb36450
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
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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
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Departamento de Documentación y Biblioteca
RIQUIM
Document
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Original Format
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PDF
Dublin Core
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Title
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<strong>Spin contamination in XOO radicals X = F, CI, Br, HO : |b How is the investigation of the HOOO radical affected</strong>
Subject
The topic of the resource
QUIMICA FISICA
CONTAMINACION DE VUELTA
2008
BIBLIOGRAFIA NACIONAL QUIMICA
Abstract
A summary of the resource.
We have analysed the effect of spin contamination in the wavefunction of HOOO. At least, two solutions can be found for the HF wavefunction. One, lower in energy, presents a high spin contamination and gives qualitatively incorrect structural parameters. On the other hand, the less contaminated HF reference gives structural parameters that are in better agreement with experiment, and positive spin densities on all atoms. Some of the problems described during previous investigations of HOOO can now be traced to problems in the HF reference. For the first time we report a CCSD(T) estimation of the structure of HOOO cis employing a HF reference with small spin contamination.
Creator
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<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=330eeda61de9937431a7182c44a5ee24" target="_blank"><strong>Denis, Pablo A.</strong></a>
<strong>Ornellas, Fernando R</strong>
Source
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Chemical Physics Letters v. 464, 2008. -- p. 150-154
Publisher
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Elsevier
Date
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2008
Rights
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<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</strong> protege el derecho 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</p>
<p>(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>
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PDF
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doi:10.1016/j.cplett.2008.09.025
Contaminación de vuelta
Química Física
-
https://riquim.fq.edu.uy/files/original/be617b8fbb30397b77b069b0a760e76b.pdf
e178036d9674f251826713e8851bbff2
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Omeka Image File
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Bit Depth
8
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3
Height
211
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159
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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
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Title
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<strong>Investigation of H2 Physisorption on Corannulene (C2OH10), Tetraindenocorannulene (C44H18), Pentaindenocorannulene (C5OH2O), C60, and their nitrogen derivatives</strong>
Subject
The topic of the resource
QUIMICA FISICA
NITROGENO-DERIVADOS
2008
BIBLIOGRAFIA NACIONAL QUIMICA
Abstract
A summary of the resource.
The hydrogen storage capacities of the recently synthesized tetraindenocoranulene C44H18 and pentaindenocorannulene C50H20 have been investigated and compared with those of corannulene and C60. The results for the physisorption of a single H2 on the concave side indicate that the adsorption energies (Eads) for tetraindenocorannulene and pentaindenocorannulene are very similar, 2.9 and 3.0 kcal/mol, respectively. The later values are slightly larger than that estimated for corannulene, 2.4 kcal/mol, and about half of the encapsulation energy of H2 in C60, 5.4 kcal/mol. The differences in adsorption energies can be explained considering the dipole moments of the molecules. For C50H20 and C44H18 they are very similar, 4.0 and 3.7 Debye. However, it is much smaller in corannulene, 2.0 Debye, which explains the lower Eads observed for the later polyarene. The Eads presents a different behavior on the electron-poor convex side; they are nearly identical for all of the molecules considered. The interaction energies on the convex side, determined for corannulene, tetraindenocorannulene, pentaindenocorannulene, and C60, are 1.2, 1.1, 1.1, and 1.2 kcal/mol, respectively. The hydrogen storage capabilities are discussed in terms of the results obtained for the sandwich complexes between pentaindenocorannulene with benzene or corannulene. As a by product, we estimated the complexation energies for the benzene-pentaindenocorannulene and corannulene-pentaindenocorannulene pairs as 6.0 and 8.3 kcal/mol, respectively. Finally, we replaced some carbon atoms in corannulene and pentaindenocorannulene with nitrogen atoms. The adsorption energies were increased; C16N4H10 has nearly the same adsorption energy as the much larger pentaindenocorannulene. In the case of pentaindenocorannulene, the introduction of six nitrogen atoms (12% of carbon atoms replaced) increases the adsorption energy, about 0.2 kcal/mol. The present results showed that the introduction of a small number of nitrogen atoms can increase the adsorption energy in carbon structures without increasing the weight of the material too much, but the increment seems to be strongly dependent on the position of the nitrogen atoms.
Creator
An entity primarily responsible for making the resource
<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=330eeda61de9937431a7182c44a5ee24" target="_blank"><strong>Denis, Pablo A.</strong></a>
Source
A related resource from which the described resource is derived
Journal of Physical Chemistry v. 112, no. 7, 2008. -- p.2791-2796
Publisher
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American Chemical Society
Date
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2008
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</strong> protege el derecho 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</p>
<p>(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>
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PDF
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Inglés
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Artículo
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ISSN 1089-5639
Nitrogeno-Derivados
Química Física
-
https://riquim.fq.edu.uy/files/original/79bffa86ae97f3bfc1d85d06c0f6c523.doc
0f4e6b73dad25df0b61ca80a92a78d89
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Dublin Core
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Title
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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
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PDF
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Title
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<strong>Heat of formation and thermochemical parameters of Silole</strong>
Subject
The topic of the resource
TERMOQUIMICA
BIBLIOGRAFIA NACIONAL QUIMICA
2013
Abstract
A summary of the resource.
Total atomization energies and heats of formation of silole, its radicals, cation and protonated forms were calculated using G4 and CCSD(T)/CBS (cc-pV(n+ d )Z, n = 2–6) methods. Experimental data for silole are not available. Using D H o f (Si,298 K) = 107.9 kcal/mol, D H f o (298 K) are predicted (±2 kcal/mol): silole: 44, rad- ical cation: 249, Si-radical: 79, C-protonated: 218 and C a –H radical: 47. Both homolytic and heterolytic dissociations of silole take place at Si. Both C-protonation and hydrogen atom addition preferentially occur at the C a -site. Thermochemical parameters of silole are: PA = 190 kcal/mol, IE = 8.9 eV, BDE (Si–H) = 86 kcal/mol and deprotonation energy DPE = 362 kcal/mol.
Creator
An entity primarily responsible for making the resource
<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=330eeda61de9937431a7182c44a5ee24" target="_blank"><strong>Denis, Pablo A.</strong></a>
<strong>Tam, Nguyen Minh</strong>
<strong>Nguyen, Minh Tho</strong>
Source
A related resource from which the described resource is derived
Chemical Physics Letters v. 588, 2013. -- p. 17-21
Publisher
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Elsevier
Date
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2013
Rights
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<p align="LEFT"><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</strong> protege el derecho 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</p>
<p>(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 style="margin-bottom: 0cm;"><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>
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PDF
Language
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Inglés
Type
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Artículo
Identifier
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ISSN: 0009-2614
Termoquímica
-
https://riquim.fq.edu.uy/files/original/2e5cefe33ab95c6932f16e145573b9da.doc
0f4e6b73dad25df0b61ca80a92a78d89
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Omeka Image File
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Bit Depth
8
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3
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Dublin Core
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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.
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>Complete basis set and density functional determination of the enthalpy of formation of the controversial H03 radical : a discrepancy between theory and experiment</strong>
Subject
The topic of the resource
TERMOQUIMICA
CINETICA
ATOMOS
AGUA
2002
BIBLIOGRAFÍA NACIONAL QUÍMICA
Creator
An entity primarily responsible for making the resource
<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=330eeda61de9937431a7182c44a5ee24" target="_blank"><strong>Denis, Pablo A.</strong></a>
<strong>Kieninger, Martina</strong>
<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=40f23b501897bd535c01b6602f1ea346" target="_blank"><strong>Ventura, O. N.</strong></a>
<strong>Cachau, R. E.</strong>
<strong>Diercksen, G. H. F.</strong>
Source
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Chemical Physics Letters v. 365, no. 5-6, 2002. -- p. 440-449
Publisher
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Elsevier
Date
A point or period of time associated with an event in the lifecycle of the resource
2002
Rights
Information about rights held in and over the resource
<p><strong>Información sobre Derechos de Autor</strong><br /> <br /> (Por favor lea este aviso antes de abrir los documentos u objetos)<br /> <br /> <strong>La legislación uruguaya</strong> protege el derecho 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<br /> <br /> (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)<br /> <br /> <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
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PDF
Language
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Inglés
Type
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Artículo
Identifier
An unambiguous reference to the resource within a given context
DOI: 10.1016/S0009-2614(02)01432-X
2002
Agua
Ätomos
Bibliografía Nacional Química
Cinetica
Termoquímica
-
https://riquim.fq.edu.uy/files/original/0bb53f2363953dba2d6fd2370db94ebd.doc
0f4e6b73dad25df0b61ca80a92a78d89
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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
7
Channels
3
Height
150
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112
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.
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 characterization of the thiosulfeno radical : HS2</strong>
Subject
The topic of the resource
QUIMICA FISICA
TIOSULFENO
2006
BIBLIOGRAFÍA NACIONAL QUÍMICA
Creator
An entity primarily responsible for making the resource
<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=330eeda61de9937431a7182c44a5ee24" target="_blank"><strong>Denis, Pablo A.</strong></a>
Source
A related resource from which the described resource is derived
Chemical Physics Letters v. 422, no. 4-6, 2006. -- p. 434-438
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
2006
Rights
Information about rights held in and over the resource
<p><strong>Información sobre Derechos de Autor</strong><br /> <br /> (Por favor lea este aviso antes de abrir los documentos u objetos)<br /> <br /> <strong>La legislación uruguaya</strong> protege el derecho 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<br /> <br /> (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)<br /> <br /> <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
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PDF
Language
A language of the resource
Inglés
Type
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Artículo
Identifier
An unambiguous reference to the resource within a given context
DOI: 10.1016/j.cplett.2006.02.107
Química Física
Tiosulfeno
-
https://riquim.fq.edu.uy/files/original/83a2ad1f002e987c4bf6b4c9b2abb3b6.doc
0f4e6b73dad25df0b61ca80a92a78d89
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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.
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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.
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
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<strong>Thermochemistry of the Hypobromous and Hypochlorous acids : HOBr and HOCL</strong>
Subject
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TERMOQUIMICA
2006
BIBLIOGRAFÍA NACIONAL QUÍMICA
Creator
An entity primarily responsible for making the resource
<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=330eeda61de9937431a7182c44a5ee24" target="_blank"><strong>Denis, Pablo A.</strong></a>
Source
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Journal of Physical Chemistry A v. 110, no. 17, 2006. -- p. 5887-5892
Publisher
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ACSPublications
Date
A point or period of time associated with an event in the lifecycle of the resource
2006
Rights
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<p><strong>Información sobre Derechos de Autor</strong><br /> <br /> (Por favor lea este aviso antes de abrir los documentos u objetos)<br /> <br /> <strong>La legislación uruguaya</strong> protege el derecho 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<br /> <br /> (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)<br /> <br /> <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
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PDF
Language
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Inglés
Type
The nature or genre of the resource
Artículo
Identifier
An unambiguous reference to the resource within a given context
DOI: 10.1021/jp056950u
Termoquímica
-
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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
7
Channels
3
Height
150
Width
112
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.
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>Spectroscopic constants and potential energy curves of gallium nitride (GaN) and ions: GaN+ and GaN−</strong>
Subject
The topic of the resource
QUIMICA FISICA
2006
BIBLIOGRAFÍA NACIONAL QUÍMICA
Creator
An entity primarily responsible for making the resource
<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=330eeda61de9937431a7182c44a5ee24" target="_blank"><strong>Denis, Pablo A.</strong></a>
<strong>Balasubramanian, K.</strong>
Source
A related resource from which the described resource is derived
Chemical Physics Letters v. 423, , 2006. -- p. 247-252
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
2006
Rights
Information about rights held in and over the resource
<p><strong>Información sobre Derechos de Autor</strong><br /> <br /> (Por favor lea este aviso antes de abrir los documentos u objetos)<br /> <br /> <strong>La legislación uruguaya</strong> protege el derecho 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<br /> <br /> (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)<br /> <br /> <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
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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.cplett.2006.03.075
Química Física
-
https://riquim.fq.edu.uy/files/original/4b8fd08b3e584d77b503a958657d603b.doc
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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.
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 investigation of nitrogen disubstituted corannulenes</strong>
Subject
The topic of the resource
NITROGENO
QUIMICA CUANTICA
ISOMEROS
2008
BIBLIOGRAFÍA NACIONAL QUÍMICA
Creator
An entity primarily responsible for making the resource
<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=330eeda61de9937431a7182c44a5ee24" target="_blank"><strong>Denis, Pablo A.</strong></a>
Source
A related resource from which the described resource is derived
THEOCHEM v. 865, no.1-3, 2008. -- p.8-13
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
2008
Rights
Information about rights held in and over the resource
<p><strong>Información sobre Derechos de Autor</strong><br /> <br /> (Por favor lea este aviso antes de abrir los documentos u objetos)<br /> <br /> <strong>La legislación uruguaya</strong> protege el derecho 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<br /> <br /> (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)<br /> <br /> <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
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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.theochem.2008.06.007
Isómeros
Nitrógeno
Química cuántica
-
https://riquim.fq.edu.uy/files/original/f3258078df64aab2230059f5c35f2d54.doc
0f4e6b73dad25df0b61ca80a92a78d89
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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
157
Width
110
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.
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>Thermochemistry of 35 selected sulfur compounds, a comparison between experimented and theory</strong>
Subject
The topic of the resource
SULFUROS INORGANICOS
TERMOQUIMICA
QUIMICA TEORICA
QUIMICA DE COMBUSTION
CALCULOS DE REFERENCIA
2008
BIBLIOGRAFÍA NACIONAL QUÍMICA
Abstract
A summary of the resource.
The thermochemistry of 35 diatomic, triatomic and tetratomic, sulphur-containing molecules was investigated. For each molecule, we have estimated its enthalpy of formation at the CCSD(T)/CBS level, including corrections for, scalar relativistic, core-valence and spin-orbit effects. When experimental data was available we also included a correction for anharmonicities in Zero point energies. The molecules investigated are involved in several areas, atmospherical chemistry, astrochemsitry, nanotechnology, and biology. The present results demonstrate that from the previous landmark review of Benson, published in 1978, we had advanced only a little and much work must be done to have sulfur thermochemistry well established. It was very difficult to obtain a meaningful mean absolute deviation (MAD) because of the reduced number of accurate enthalpies of formation available. For a selected set of eight molecules the MAD=0.4 kcal/mol. For the 27 remaining molecules we discussed the available experimental and theoretical data and suggested new values. The consistency of our propositions has been double checked employing homodesmic and isodesmic reactions. In all cases, except one that involved S2, the results were perfectly consistent. We expect that the present work motivates new theoretical and experimental investigations of these fascinating species that contain sulfur.
Creator
An entity primarily responsible for making the resource
<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=330eeda61de9937431a7182c44a5ee24" target="_blank"><strong>Denis, Pablo A.</strong></a>
Source
A related resource from which the described resource is derived
Journal of Sulfur Chemistry v. 29, no. 3-4, 2008. -- p. 327-352
Publisher
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Taylor, Francis Online
Date
A point or period of time associated with an event in the lifecycle of the resource
2008
Rights
Information about rights held in and over the resource
<p><strong>Información sobre Derechos de Autor</strong><br /> <br /> (Por favor lea este aviso antes de abrir los documentos u objetos)<br /> <br /> <strong>La legislación uruguaya</strong> protege el derecho 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<br /> <br /> (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)<br /> <br /> <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
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PDF
Language
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Inglés
Type
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Artículo
Identifier
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DOI: 10.1080/17415990802047352
Cálculos de referencia
Química de combustión
Química teórica
Sulfuros inorgánicos
Termoquímica