Emilio J. Juarez-Perez2024-03-24T11:18:58+00:00https://www.emiliojuarez.esEmilio J. Juarez-PerezThe Perovskino2024-01-30T08:35:10+00:00https://www.emiliojuarez.es/2024/01/30/Perovskino<h3 id="innovating-solar-cell-stability-assessment-the-perovskino-gizmo">Innovating Solar Cell Stability Assessment: The Perovskino Gizmo</h3>
<p>In the realm of emerging solar photovoltaic technologies, assessing the operational stability of cells at the laboratory level presents a significant challenge. This challenge stems from the need for specialized equipment dedicated solely to this task over extended periods. Currently, to obtain representative data on the operational stability of a perovskite cell, continuous monitoring of its maximum power point is required for a time interval ranging from 500 to 1000 hours, as commonly reported (Figure 1).</p>
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<td style="text-align: center">Figure 1: <em>T80 (hours) vs Publication date of stability tests on Perovskite Solar Cells. Source: 1. <a href="https://www.perovskitedatabase.com/">The Perovskite Databse Project</a>; 2. <a href="https://app.materials.zone/apps/perovskite-database-project/stability">Materials Zone</a>; 3. <a href="https://doi.org/10.1038/s41560-021-00941-3">An open-access database and analysis tool for perovskite solar cells based on the FAIR data principles (2022)</a></em></td>
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<p>The evaluation process involves the exclusive use of at least one potentiostat and a solar simulator for each device under study. While a solar simulator can illuminate multiple devices simultaneously, each typically requires a potentiostat to apply voltage and measure current at the cell terminals to determine its maximum power.</p>
<p>This equipment limitation has resulted in very few laboratories worldwide specializing in emerging photovoltaic research having the appropriate resources to conduct a comprehensive analysis of cell stability across a sufficient number of cells. This difficulty hampers the attainment of statistically significant results supporting improvements in stability regarding design and/or composition of active layers.</p>
<p>In summary, much more exhaustive research is needed in the area of operational stability of these devices. However, conducting tests on multiple cells over extended periods, coupled with the expensive necessary equipment, poses a significant challenge to progress in this field.</p>
<p>Unlike the assessment of simple cell efficiency with a current-voltage (JV) curve, which can be done quickly, economically, and automatedly, measuring operational stability is inherently a slow and costly process due to the required standard equipment. Additionally, it is complicated due to the specific characteristics of perovskite cells that cannot be evaluated with conventional algorithms used in traditional photovoltaics, where JV curves do not exhibit hysteresis issues.</p>
<p>This context helps understand why, despite advances in efficiency, the field of operational stability in perovskite solar cells has not progressed at the same level. This aspect of operational stability is crucial for the commercial development of emerging perovskite-based photovoltaics.</p>
<p>The <a href="https://easi.unizar.es">EASI project</a> adopted an innovative approach to address this issue, the development of the “Perovskino” gizmo.</p>
<p>The “Perovskino” is a maximum power point tracker for photovoltaic cells designed with a maximum cost reduction approach. Their function will be crucial for effectively and economically tracking the performance of perovskite photovoltaic cells over a long period.</p>
<h4 id="the-low-cost-mpp-tracker-perovskino">The Low-Cost MPP Tracker “Perovskino”</h4>
<p>“Perovskino” is a low-cost hardware (less than 5€ per unit) for long-term operational stability measurements in perovskite solar cells. Our research focuses on developing an innovative hardware solution for research purposes that allows a high number of simultaneous long-term stability measurements, eliminating the need for expensive and complex monitoring systems. Our hardware design is based on the Arduino platform, and specifically, our development is a shield that attaches to these Arduino UNO R3 Boards (Figure 2).</p>
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<td style="text-align: center">Figure 2: <em>The Perovskino</em></td>
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<p>Due to the peculiarity of galvanostatically measuring cell efficiency, along with the pronounced hysteresis exhibited by perovskite devices, the “Perovskino” features a novel maximum power point tracking (MPPT) algorithm, the firmware of which we have deposited in the <a href="https://github.com/ej-jp/perovskino">GitHub repository</a>. Our galvanostatic MPPT algorithm ensures continuous and accurate tracking of cells with hysteresis. All work related to the development of this device and its code has been deposited as a preprint on arXiv <a href="https://arxiv.org/abs/2312.03124">Enhanced Power Point Tracking for High Hysteresis Perovskite Solar Cells: A Galvanostatic Approach</a> and submitted to a peer-reviewed journal.</p>
<p>Stay tuned for updates on the groundbreaking innovations from the Perovskino gizmo, as we strive to revolutionize the assessment of operational stability in perovskite solar cells and drive forward the commercialization of this promising technology.</p>
Stanford rankings2023-11-27T08:35:10+00:00https://www.emiliojuarez.es/2023/11/27/Standford_rankings<p>Updated: 27 Nov 2023</p>
<p>Currently, there are several updates for the Stanford ranking <a href="https://doi.org/10.17632/btchxktzyw">Updated science-wide author databases of standardized citation indicators</a>:</p>
<ul>
<li>Version 1 dataset (Jul 06, 2019) at <a href="https://doi.org/10.17632/btchxktzyw.1">https://doi.org/10.17632/btchxktzyw.1</a></li>
<li>Version 2 dataset (Oct 08, 2020) at <a href="https://doi.org/10.17632/btchxktzyw.2">https://doi.org/10.17632/btchxktzyw.2</a></li>
<li>Version 3 dataset (Oct 19, 2021) at <a href="https://doi.org/10.17632/btchxktzyw.3">https://doi.org/10.17632/btchxktzyw.3</a></li>
<li>Version 4 dataset (Oct 10, 2022) at <a href="https://doi.org/10.17632/btchxktzyw.4">https://doi.org/10.17632/btchxktzyw.4</a></li>
<li>Version 5 dataset (Nov 03, 2022) at <a href="https://doi.org/10.17632/btchxktzyw.5">https://doi.org/10.17632/btchxktzyw.5</a></li>
<li>Version 6 dataset (Oct 04, 2023) at <a href="https://doi.org/10.17632/btchxktzyw.6">https://doi.org/10.17632/btchxktzyw.6</a></li>
</ul>
<p>There are two types of classification. The most relevant is the list of scientists in the top 2% of the world which provides <em>standardized information on citations, h-index, co-authorship adjusted hm-index, citations to papers in different authorship positions and a composite indicator</em> for their <strong>entire career</strong> and another ranking of scientists in the top 2% of the world but only considering the <strong>latest one year</strong> time frame.</p>
<p>I noticed that I appear in the ranking considering single years (but no in the list of career-long impact).</p>
<ul>
<li>Ranking Stanford TOP 2% Scientists for the single year 2017: position 100578 out of 106369.</li>
<li>Ranking Stanford TOP 2% Scientists for the single year 2019: position 75928 out of 161442</li>
<li>Ranking Stanford TOP 2% Scientists for the single year 2020: position 77644 out of 190064</li>
<li>Ranking Stanford TOP 2% Scientists for the single year 2021: position 67386 out of 200196.</li>
<li>Ranking Stanford TOP 2% Scientists for the single year 2022: position 81507 out of 210198.</li>
</ul>
Partner offer for M-ERA.NET2022-03-28T13:59:10+00:00https://www.emiliojuarez.es/2022/03/28/Partner_offer_for_M-ERA.NET<p>My partner offer to participate in the M-ERA.NET 2022 was published <a href="https://www.nmp-partnersearch.eu/index.php?index=61#/detail/1557">here</a>.</p>
<h4 id="competences--expertise">Competences / Expertise</h4>
<p>ARAID researcher at Instituto de Nanociencia y Materiales de Aragón (INMA) CSIC-Universidad de Zaragoza and a member of the Nanostructured Films & Particles Research Group adscribed to the Nanomaterials for Solar Energy Harvesting research line.</p>
<p>Versatile scientist with a multidisciplinary background in Materials Science with 12+ years of experience providing PhD-level scientific services to multiple research projects conducted in academia and industry. Methodical and solutions-oriented scientist with 60+ publications in high impact peer reviewed journals and 50+ conferences. Stanford Ranking top 2% scientist for single year (2020). Extensive experience in fabrication and characterization of hybrid perovskite based optoelectronic devices (perovskite solar cells).</p>
<h4 id="technology-services-and-methodologies-offered">Technology, services and methodologies offered:</h4>
<blockquote>
<p><strong>Synthesis of materials:</strong>
Fume-hoods, stoves, autoclaves and ovens, calcination under different atmospheres, centrifuges, Schlenk line, microwave assisted synthesis equipment, micro-fluidics systems.</p>
</blockquote>
<blockquote>
<p><strong>Thin film deposition:</strong>
Dip coater, spin coater, microdispensing equipment, glove box.
Nanomaterials and thin film characterization: TGA, DLS, MP-AES, UV-VIS-NIR spectrometry (with integrating sphere), Nitrogen adsorption equipment ASAP 2020 and TRISTAR, Raman, FTIR, TEM, SEM, XRD, UPS, XPS, AFM, PLD, MBE, PECVD, sputtering, clean room facilities.</p>
</blockquote>
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<p><strong>Solar cell characterization:</strong>
Three solar simulators, LED, halogen and Xenon Lamps. Electronics for J-V curves and MPP tests. EQE system detecting up to 1600 nm with Ge detector.</p>
</blockquote>
<h4 id="relevant-running-projects-as-pi">Relevant running projects as PI:</h4>
<p>PID2019-107893RB-I00. Perovskite-nanocrystal heterojunction solar cells with Extended AbSorption and Improved performance - EASI <a href="https://easi.unizar.es/">https://easi.unizar.es/</a> and <a href="https://www.emiliojuarez.es/Projects/">Other projects</a></p>
<h4 id="contact">Contact</h4>
<p>Dr Emilio J. Juarez-Perez at ejjuarezperez(a)unizar.es</p>
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<p>Organisation: Instituto de Nanociencia y Materiales de Aragón (INMA) CSIC-Universidad de Zaragoza</p>
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<p>Organisation Type / Partner Type: Research Organization</p>
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<p>Country: Spain</p>
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<p>Website: <a href="https://inma.unizar-csic.es/">https://inma.unizar-csic.es/</a></p>
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Links para artículos en Google Académico (actualizado)2021-09-11T08:35:10+00:00https://www.emiliojuarez.es/2021/09/11/Links_a_pdfs<h4 id="13-apr-2022-post-actualizado-ver-más-abajo">13 Apr 2022. Post actualizado, ver más abajo</h4>
<p>Google Académico ahora indica qué artículos están disponibles en acceso público dependiendo del tipo de financiación que recibió la investigación.</p>
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<td style="text-align: center"><em>Artículos en mi ficha de Google Académico de artículos disponibles y no disponibles en septiembre de 2021</em></td>
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<p>Si se desea hacer una correción, las opciones disponibles son un poco menos que surrealistas (ninguna me vale):</p>
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<td style="text-align: center"><em>Opciones disponibles para hacer una corrección</em></td>
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<p>Tampoco tengo los <em>drafts</em> antes del formateado de la revista y si los tengo desconozco si en ese momento corresponden exactamente a la versión final publicada y si tengo derecho a subir el manuscrito de esta forma aunque no tenga el formato final que le dio la revista.</p>
<p>La solución que he encontrado es crear un pdf de una sola página con los datos de la referencia y el abstract copiado <em>verbatim</em>. Entonces indico mi email para que me soliciten el artículo.</p>
<p>Sin embargo parece que hay problemas para subir el fichero.</p>
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<td style="text-align: center"><em>Hay algún problema para subir el fichero</em></td>
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<p>Mientras esperamos que arreglen esto, usaré este post para listar los links a esos pdfs.</p>
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<li><a href="/pdfs/Ferrer-Ugalde2012Synthesis544.pdf">Synthesis and characterization of new fluorescent styrene-containing carborane derivatives: the singular quenching role of a phenyl substituent.</a></li>
<li><a href="/pdfs/Ferrer-Ugalde2013Synthesis17021.pdf">Synthesis, Characterization, and Thermal Behavior of Carboranyl-Styrene Decorated Octasilsesquioxanes: Influence of the Carborane Clusters on Photoluminescence
</a></li>
<li><a href="/pdfs/Chulia-Jordan2019Inhibition22378.pdf">Inhibition of light emission from the metastable tetragonal phase at low temperatures in island-like films of lead iodide perovskites</a></li>
<li><a href="/pdfs/Fernandez-Delgado2016Structural604.pdf">Structural quality of CH3NH3PbI3 perovskites for photovoltaic applications analyzed by electron microscopy techniques</a></li>
<li><a href="/pdfs/Garcia-Fernandez2019Hybrid10008.pdf">Hybrid lead halide [(CH3)2NH2] PbX3 (X= Cl- and Br-) hexagonal perovskites with multiple functional properties</a></li>
<li><a href="/pdfs/Juarez-Perez2011Unique11497.pdf">A Unique Case of Oxidative Addition of Interhalogens IX (X= Cl, Br) to Organodiselone Ligands: Nature of the Chemical Bonding in Asymmetric I-Se-X Polarised Hypervalent Systems</a></li>
<li><a href="/pdfs/Juarez-Perez2012Grafting277.pdf">Grafting of Metallacarboranes onto Self‐Assembled Monolayers Deposited on Silicon Wafers</a></li>
<li><a href="/pdfs/Juarez-Perez2020Perovskite1309.pdf">Perovskite solar cells take a step forward</a></li>
<li><a href="/pdfs/Suarez2017Optimization1.pdf">Optimization of semiconductor halide perovskite layers to implement waveguide amplifiers</a></li>
<li><a href="/pdfs/Wang2018Spin1318.pdf">Spin-Coated Crystalline Molecular Monolayers for Performance Enhancement in Organic Field-Effect Transistors</a></li>
</ol>
<h4 id="2022-04-13-actualización">2022-04-13. Actualización.</h4>
<p>La idea ha funcionado parcialmente. 6 de 10 artículos han sido encontrados por el robot de google.</p>
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<td style="text-align: center"><em>PDF encontrado en los links de este post</em></td>
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<p>Pero cuatro de ellos todavía no. Ahora se comprueba que la subida manual a drive ha sido arreglada y se pueden subir los pdfs. Los cuatro restantes que no habían sido capturados los subo por este método:</p>
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<td style="text-align: center"><em>PDFs subidos a google drive</em></td>
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<p>Y finalmente ya no me quedan artículos no accesibles.</p>
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<td style="text-align: center"><em>Public access</em></td>
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Home made efficient tandem coupling of TG/DTA and MS equipment2020-07-18T08:35:10+00:00https://www.emiliojuarez.es/2020/07/18/TG-MS-coupling<p>In principle, the coupling of these two units is straightforward, a portion of the exhaust gas from the TG/DTA unit is diverted for sampling in the MS quadrupole unit for subsequent m/z analysis.</p>
<p>Depending on the TG/DTA model, it may be possible to find a specific commercial accessory to make this connection between both units. However, this accessory is not always available for a specific TG/DTA model. Usually, this accessory is designed for TG/DTA equipment including a horizontal type furnace or hot chamber with no moving parts attached to this part of the equipment. In this case, the differential thermal balance TG-DTA2000SE (Sirius) from Netzsch is a moving vertical electric furnace that uses a retractable head that allows access to the sample location for measurement analysis. The exhaust is located on the top of this moving head that covers the sample stage.</p>
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<td style="text-align: center"><em>The differential thermal balance TG-DTA2000SE (Sirius) by Netzsch</em></td>
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<p>There is no coupling accessory for this equipment in order to take in-line samples for the MS quadrupole. Then, a T-shaped connector can be placed in the exhaust output and feed the MS device directly. However, by doing that, there is a remarkable delay between the maximum observed peak of the DTG trace (derivative of the TG trace or mass flow) and the total/partial pressure detected by the MS equipment. The thermal degradation of the standard calcium oxalate material shows especially a large delay of 84 seconds for the peak related to the water portion release.</p>
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<th style="text-align: center"><img src="/imgs/fig3-t-conn.png" alt="" /></th>
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<td style="text-align: center"><em>TG and calculated DTG traces from the TG/DTA equipment and partial pressure measured in the MS equipment. During the test, a 100 ml/min inert gas was used as carrier gas flow</em>.</td>
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<p>Despite sampling being done as close as possible to the exhaust of the TG/DTA equipment, this delay could be alleviated if sampling could be done internally close to the sample stage by using a metallic capillar. In this way, the gas volumetric flow for sampling would be instantaneous equal inside the TG/DTA and the fused glass silica capillar from the MS equipment. The scheme below depicts the conventional attachment and the capillar based sampling procedure.</p>
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<td style="text-align: center"><em>(Left) conventional sampling from T-shaped connector and (right) sampling using inner capillar close to the sample stage. Red and green arrows denotes fast and slow flow, respectively</em></td>
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<p>After that, the problem becomes how to hold this concentric capillar inside the main exhaust line considering that the oven head of TG-DTA2000SE is a mobile part. It could be problematic because the capillar input is placed just 1/2 cm above the sample boats and, therefore, a tight holding between the accessory and system is necessary. The tight holding was solved by designing a helmet for the oven head where external piping, valve and concentric capillar are attached and moving solidary to the oven-head.</p>
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<td style="text-align: center"><em>Helmet holding exhaust and capilar lines in the head of the movable oven</em></td>
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<p>The improvement minimizing the delay upon calcium oxalate gas releaseases measured in both equipment is remarkably good compared to the conventional sampling strategy.</p>
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<th style="text-align: center"><img src="/imgs/capillar-exhausts.png" alt="" /></th>
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<td style="text-align: center"><em>TG and calculated DTG traces from the TG/DTA equipment and partial pressure measured in the MS equipment using inner capillar for the connection of both equipment.</em></td>
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<p>A blueprint for the helmet design can be downloaded <a href="https://drive.google.com/file/d/18SOzcqqZtxMxWogb-pObQefj55eESCae/view?usp=sharing">here</a>.</p>
<p>This TG/DTA helmet accesory was used recently for detecting released gas compounds from hybrid halide perovskite.<sup id="fnref:1" role="doc-noteref"><a href="#fn:1" class="footnote" rel="footnote">1</a></sup><sup>,</sup> <sup id="fnref:2" role="doc-noteref"><a href="#fn:2" class="footnote" rel="footnote">2</a></sup> Please cite one of these articles if you find useful the blueprint of the helmet for coupling your devices.</p>
<div class="footnotes" role="doc-endnotes">
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<li id="fn:1" role="doc-endnote">
<p>Juarez-Perez, E.J., Ono, L.K., Maeda, M., Jiang, Y., Hawash, Z. and Qi, Y. Photodecomposition and thermal decomposition in methylammonium halide lead perovskites and inferred design principles to increase photovoltaic device stability <a href="https://doi.org/10.1039/C8TA03501F"><strong>2018</strong> J. Mater. Chem. A Vol. 6, pp. 9604-9612</a> <a href="#fnref:1" class="reversefootnote" role="doc-backlink">↩</a></p>
</li>
<li id="fn:2" role="doc-endnote">
<p>Juarez-Perez, E.J.,* Ono, L.K. and Qi, Y. Thermal degradation of formamidinium based lead halide perovskites into sym-triazine and hydrogen cyanide observed by coupled thermogravimetry - mass spectrometry analysis <a href="https://doi.org/10.1039/C9TA06058H"><strong>2019</strong> J. Mater. Chem. A Vol. 7, pp. 16912-16919</a> <a href="#fnref:2" class="reversefootnote" role="doc-backlink">↩</a></p>
</li>
</ol>
</div>
HCN decomposition gas release of formamidinium based perovskite2020-06-20T08:35:10+00:00https://www.emiliojuarez.es/2020/06/20/HCN-decomposition-gas-release<h3 id="invited-talk-what-does-the-hcn-decomposition-gas-release-tell-us-about-the-stability-of-formamidinium-based-perovskite">Invited Talk: <a href="http://doi.org/10.5281/zenodo.3871939">What does the HCN decomposition gas release tell us about the stability of formamidinium based perovskite?</a></h3>
<p>An invitated presentation for the “Methods to analyze stability of perovskite-type absorbers and solar cells” session in the online NANOGE (StabPero nanoGe) meetings (02/06/2020).</p>
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<td style="text-align: center"><em>First slide cover</em></td>
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<p>This presentation was deposited in Zenodo with <a href="http://doi.org/10.5281/zenodo.3871939">DOI:10.5281/zenodo.3871939</a></p>
Hybrid lead halide DMAPbX3 hexagonal perovskites2020-01-15T08:35:10+00:00https://www.emiliojuarez.es/2020/01/15/pseudopotentials<h3 id="article-hybrid-lead-halide-ch32nh2pbx3-x--cl--and-br--hexagonal-perovskites-with-multiple-functional-properties">Article: <a href="http://doi.org/10.1039/C9TC03543E">Hybrid lead halide [(CH<sub>3</sub>)<sub>2</sub>NH<sub>2</sub>]PbX<sub>3</sub> (X = Cl<sup>-</sup> and Br<sup>-</sup>) hexagonal perovskites with multiple functional properties</a></h3>
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<td style="text-align: center"><em>Hybrid lead halide DMAPbX<sub>3</sub>hexagonal perovskites with multiple functional properties</em></td>
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<p>We have been able to prepare two new lead halides with the formula DMAPbX<sub>3</sub> (where DMA is dimethylammonium and X is Cl<sup>-</sup> and Br<sup>-</sup>), which display a 4H-hexagonal perovskite polytype, an unusual crystal structure in hybrid organic–inorganic perovskites. Both compounds experience a first-order phase transition, the chloride at ∼320 K and the bromide at ∼250 K, which involves two cooperative processes: an off-center shift of the lead cations and an order-disorder process of the DMA cations. Additionally, a sharp dielectric transition is associated with this structural transition in both hybrids. Both compounds are semiconductors with band gap values of 3.5 eV (X: Cl<sup>-</sup> ) and 3.0 eV (X: Br<sup>-</sup>). Also, the LT-phase of the Br<sup>-</sup> compound displays a broad red light photoluminescence (PL) emission (620 nm) and PLE excitation with the maximum at a soft UV wavelength (360 nm). This broadband emission and large Stokes-shifted PL seem to be related to a self-trapped exciton mechanism. Therefore, the uncommon 4H-hexagonal perovskite is a promising crystal structure for understanding and designing new hybrid materials with broad photoluminescent emission and dielectric properties.</p>
<p>The pseudopotentials used with the <a href="https://departments.icmab.es/leem/siesta/">Siesta</a> program can be downloaded <a href="https://drive.google.com/file/d/1s2Zo9mR26myPp0WH0O8BEEKarztMBJ4V/view?usp=sharing">here</a>.</p>
LATEX - plantilla para CV de una página2019-07-19T11:59:00+00:00https://www.emiliojuarez.es/2019/07/19/latex-20seconds-cv<p>Una plantilla en L<sup>A</sup>T<sub>E</sub>X para preparar un CV de una sola página o CV “20 segundos”.</p>
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<td style="text-align: center"><em>Screenshot del CV generado</em></td>
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<p>Puedes descargar la plantilla desde <a href="https://drive.google.com/file/d/1rBoa3ify3Wm496DqD7Uo5YrcyLki5ukp/view?usp=sharing">aquí</a>.</p>
<p>Un CV (pdf) generado con esta plantilla se muestra <a href="https://drive.google.com/file/d/0BwtC68TRVCNDZmNiRWI0UVlZbkk/view">aquí</a>.</p>
<p>Esta plantilla ha sido adaptada de <a href="https://github.com/spagnuolocarmine/TwentySecondsCurriculumVitae-LaTex">TwentySecondsCurriculumVitae-LaTex</a></p>
Round Robin Test Project2018-09-18T09:57:27+00:00https://www.emiliojuarez.es/2018/09/18/round-robin-benchmarking<h3 id="article-benchmarking-chemical-stability-of-arbitrarily-mixed-3d-hybrid-halide-perovskites-for-solar-cell-applications">Article: <a href="https://onlinelibrary.wiley.com/doi/abs/10.1002/smtd.201800242">Benchmarking Chemical Stability of Arbitrarily Mixed 3D Hybrid Halide Perovskites for Solar Cell Applications</a></h3>
<p>Accurate and fast assessment of the intrinsic instability of mixed composition hybrid halide perovskite material is of vital importance for the development of perovskite solar cells. A longer lifetime close to current silicon based technology is a mandatory property for perovskite solar cells to reach commercial applications. The conventional method to evaluate the operational stability performance of perovskite solar cells relies on tracking maximum power efficiency on devices. However, this operational stability testing procedure requires a long measurement time, which is an inefficient procedure to screen the huge compositional space of mixed perovskites. Here, a thermal degradation protocol is shown for fast preliminary screening evaluation of the stability of any mixed 3D hybrid perovskite material. This stability assessment determines two independent parameters for stability quantification:</p>
<p><strong>1. Degradation temperature (T<sub>d</sub>)</strong></p>
<p><strong>2. Heat absorbed during degradation (Q<sub>HAMDR</sub>)</strong></p>
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<td style="text-align: center"><em>Summary of the stability map of selected compositions of hybrid perovskite</em></td>
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<p>An experimental entropic-like parameter can be derived addressing the relative stability for each mixed hybrid perovskite composition. In addition, a first principles theoretical approach (DFT) is described for the in silico search of optimal mixed composition perovskites. This experimental stability benchmarking protocol is able to signify several general rules of thumb to find enhanced stability trends in mixed composition perovskites prior to device assembly and conventional stability tests.</p>
<h2 id="round-robin-test-project">Round Robin Test Project</h2>
<p>I am running a long term <a href="https://en.wikipedia.org/wiki/Round_robin_test">Round-Robin test</a> to verify the inter-laboratory reproducibility (accuracy and precision) of this stability benchmarking protocol consisting of a controlled thermal degradation of perovskite material to obtain these two empirical figures of merit for stability quantification.</p>
<p>The equipment necessary to participate in this Round Robin Test is a Thermogravimetry/Differential Thermal Analyzer (TG-DTA) able to run the measurement under inert gas conditions (preferably He but N<sub>2</sub> could work too), alumina crucibles for the sample measurement, an agate mortar and pestle set, powder X-ray facility to check material purity and the reagents and solvents needed to synthesize hybrid perovskite (CsI, CsBr, MAI, MABr, FAI, FABr, PbI<sub>2</sub> and PbBr<sub>2</sub>).</p>
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<td style="text-align: center"><em>Scheme depicting the measurement of TG and DTA for hybrid perovskite material under a constant heating ramp</em></td>
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<h3 id="goals">Goals</h3>
<p><strong>Amenable goal:</strong> To consolidate FAPbBr<sub>3</sub> as de facto standard to compare qualitatively the stability between mixed perovskites using only T<sub>d</sub> as the straightforward figure of merit of the method.</p>
<p><strong>Ambitious goal:</strong> A two-sigma level on accuracy/precision in two figures of merit evaluated at intralaboratory level is obtained and this relatively easy measurement can be consolidated as a standard protocol for pre-screening general stability of hybrid perovskites before conventional stability tests carried out in working devices.</p>
<h3 id="major-hintsnotes">Major Hints/Notes</h3>
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<li>
<p>We note that sample preparation is a key to obtain reproducible results and probably the method is equipment dependent. Please, check carefully section 3.3 in this <a href="https://onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fsmtd.201800242&file=smtd201800242-sup-0001-S1.pdf">Supporting Information File</a>.</p>
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<p>This study as announced is tentative in nature and major changes may be made in the final goals according to suggestions from potential collaborators.</p>
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<p>Tentatively, pristine chemical compositions such as MAPbI<sub>3</sub>, MAPbBr<sub>3</sub>, FAPbI<sub>3</sub> and FAPbBr<sub>3</sub> would be analyzed but other compositions and conditions could be agreed depending on the number of participants.</p>
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<p>The output of this study would be a publication in due time authored by all collaborators.</p>
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<p>Updates related to this project will be done in this post.</p>
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<p>Please <a href="mailto:ejjuarezperez@unizar.es">contact me</a> if you are interested in participating in this Round Robin inter-laboratory test with your TG-DTA equipment, if you need more information, inquiries or just want to make suggestions.</p>
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<td style="text-align: center"><em>Two figure of merit defining stability of arbitrary composition hybrid perovskite</em></td>
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<p><em>2019-05-01. UPDATE: a new TG-DTA equipment with horizontal tube furnace has been added to the equipments pool. A new set of benchmarking measurements is in progress.</em></p>
Photo-,thermal-decomposition in methyalammonium based perovskite2018-06-12T16:42:33+00:00https://www.emiliojuarez.es/2018/06/12/photodecomposition-and-thermal-decomposition-in<h3 id="article-photodecomposition-and-thermal-decomposition-in-methylammonium-halide-lead-perovskites-and-inferred-design-principles-to-increase-photovoltaic-device-stability">Article: <a href="http://pubs.rsc.org/en/content/articlelanding/2018/ta/c8ta03501f#!divAbstract">Photodecomposition and thermal decomposition in methylammonium halide lead perovskites and inferred design principles to increase photovoltaic device stability</a></h3>
<p>Hybrid lead halide perovskites have emerged as promising active materials for photovoltaic cells. Although superb efficiencies have been achieved, it is widely recognized that long-term stability is a key challenge intimately determining the future development of perovskite-based photovoltaic technology. Herein, we present reversible and irreversible photodecomposition reactions of methylammonium lead iodide (MAPbI<sub>3</sub>). Simulated sunlight irradiation and temperature (40-80 ºC) corresponding to solar cell working conditions lead to three degradation pathways: (1) CH<sub>3</sub>NH<sub>2</sub>+ HI (identified as the reversible path), (2) NH<sub>3</sub>+ CH<sub>3</sub>I (the irreversible or detrimental path), and (3) a reversible Pb<sup>(0)</sup> + I<sub>2</sub>(g) photodecomposition reaction. If only the reversible reactions and take place and reaction can be avoided, encapsulated MAPbI<sub>3</sub>can be regenerated during the off-illumination timeframe. Therefore, to further improve operational stability in hybrid perovskite solar cells, detailed understanding of how to mitigate photodegradation and thermal degradation processes is necessary. First, encapsulation of the device is necessary not only to avoid contact of the perovskite with ambient air, but also to prevent leakage of volatile products released from the perovskite. Second, careful selection of the organic cations in the compositional formula of the perovskite is necessary to avoid irreversible reactions. Third, selective contacts must be as chemically inert as possible toward the volatile released products. Finally, hybrid halide perovskite materials are speculated to undergo a dynamic formation and decomposition process; this can gradually decrease the crystalline grain size of the perovskite with time; therefore, efforts to deposit highly crystalline perovskites with large crystal sizes may fail to increase the long-term stability of photovoltaic devices.</p>
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<td style="text-align: center"><em>Scheme depicting several routes (reversible and irreversible) for MAPbI<sub>3</sub> decomposition under temperature and lightning factors</em></td>
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<td style="text-align: center"><em>Parylene/Gold cathode “bubbling” on top of a biased perovskite thin film releasing gases. The perovksite fringe between electrodes is ~100 micrometers width. 200V/100um is an electric field similar to suffered by 1 um thick perovskite layer on solar cells</em></td>
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Word on ARM tablet2017-12-28T19:13:39+00:00https://www.emiliojuarez.es/2017/12/28/word-on-tab-at-first-sight-there-is-nothing<h3 id="word-on-arm-tablet">Word on ARM tablet</h3>
<p>At first sight there is nothing special in the picture, a netbook running MS Word. A more close view and one can observe that the word processor is really appearing inside one Chrome tab. In fact, it is really a tab in Chrome OS running on one Asus Chromebook C100 Flip. It is an inexpensive chromebook mounting an ARM type processor including ~9 hours of battery life. How is it done if at the moment neither wine or virtualbox programs have a stable ARM version?</p>
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<td style="text-align: center"><em>A client-server scheme showing the software layers needed to run MS Word in this C100 chromebook</em></td>
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<p>The trick is that the chromebook is running <a href="https://github.com/dnschneid/crouton">crouton</a> behind the scene. This crouton (a Debian chroot in my case) is running a rdp “ssheathed” connection managed by <a href="https://remmina.org/">Remmina</a> to a headless virtualbox machine server running the Word of a W7. LAN connections are ok and fluid but WAN connections could be tricky. In this case of slow connections, I prefer running directly x11vnc (also managed by Remmina). There are few program utilities not runnning in ARM processors still there and needing this kind of nested/layered connections.</p>
Now shipping - Hybrid perovskite solar cells2017-09-29T02:19:29+00:00https://www.emiliojuarez.es/2017/09/29/now-shipping-hybrid-perovskite-solar-cells-the<h3 id="now-shipping">Now shipping:</h3>
<p>Hybrid Perovskite Solar Cells: the Genesis and Early Developments 2009-2014.</p>
<p><img src="/imgs/ox0rshVLFR1rsb0g7o1_1280.jpg" alt="" /></p>
<p>pre-order <a href="http://www.nanoge.org/hybrid-perovskite-solar-cells">here</a></p>
Progress on Novel Perovskite Materials and Solar Cells2017-07-08T12:03:41+00:00https://www.emiliojuarez.es/2017/07/08/rules-to-play-the-perovskite-pachinko-hybrid<h3 id="article-progress-on-novel-perovskite-materials-and-solar-cells-with-mixed-cations-and-halide-anions">Article: <a href="http://pubs.acs.org/doi/abs/10.1021/acsami.7b06001">Progress on Novel Perovskite Materials and Solar Cells with Mixed Cations and Halide Anions</a></h3>
<p>Hybrid halide perovskite materials have been studied intensively for photovoltaic applications. Major concerns for the commercialization of perovskite photovoltaic technology to take off include long-term stability and optimal band-gap. Molecular composition engineering has been proposed to address the above concerns. Among the best six certified power conversion efficiencies reported by National Renewable Energy Laboratory (NREL) on perovskite-based solar cells, four are based on mixed perovskites. In this article, we review the recent progress on the synthesis and fundamental aspects of mixed cation and halide perovskites correlating with device performance and long-term stability.</p>
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<td style="text-align: center"><em>playing the Perovskite Pachinko</em></td>
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Carborane-stilbene dyads on photoluminescence properties2017-03-03T16:14:38+00:00https://www.emiliojuarez.es/2017/03/03/carboranestilbene-dyads-the-influence-of<h3 id="article-carboranestilbene-dyads-the-influence-of-substituents-and-cluster-isomers-on-photoluminescence-properties">Article <a href="http://icmab.es/news/highlights/materials-for-information-science-and-electronics/1033-carborane-stilbene-dyads-the-influence-of-substituents-and-cluster-isomers-on-photoluminescence-properties">Carborane–stilbene dyads: the influence of substituents and cluster isomers on photoluminescence properties</a></h3>
<p>Two novel styrene-containing meta-carborane derivatives substituted at the second carbon cluster atom (Cc) with either a methyl (Me) or a phenyl (Ph) group are introduced herein along with a new set of stilbene-containing ortho- (o-) and meta- (m-) carborane dyads. The latter set of compounds have been prepared from styrene-containing carborane derivatives via a Heck coupling reaction. All compounds have been fully characterised and the crystal structures of seven of them were analysed by X-ray diffraction. The absorption spectra of these compounds are similar to those of their respective fluorophore groups (styrene or stilbene), showing a very small influence of the substituent (Me or Ph) linked to the second Cc atom or the cluster isomer (o- or m-). On the other hand, fluorescence spectroscopy revealed high emission intensities for Me-o-carborane derivatives, whereas their Ph-o-carborane analogues evidenced an almost total lack of fluorescence, confirming the significant role of the substituent bound to the adjacent Cc in o-carboranes. In contrast, all the m-carborane derivatives display similar photoluminescence (PL) behavior regardless of the substituent attached to the second Cc, demonstrating its small influence on emission properties.</p>
<p>DFT calculations were performed to successfully complement the photoluminescence studies, supporting the experimentally observed photophysical behavior of the styrene and stilbene-containing carborane derivatives. In conclusion, in this work it is proved that it is possible to tailor the PL properties of carborane-stilbene dyads by changing the Cc substituent and the carborane isomer.</p>
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<td style="text-align: center"><em>DOS and HOMO-LUMO orbitals for the stilbene-carborane derivatives. If LUMO is located in phenyl moiety, the PL of the compound is deactivated</em></td>
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<td style="text-align: center"><em>Front cover for the issue. Dalton Trans., 2017,46, 2033-2033</em></td>
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Thermal degradation of CH3NH3PbI3 perovskite into NH3 and CH3I gases2016-12-29T16:25:42+00:00https://www.emiliojuarez.es/2016/12/29/thermal-degradation-of-ch3nh3pbi3-perovskite-into<h3 id="article-thermal-degradation-of-ch3nh3pbi3-perovskite-into-nh3-and-ch3i-gases-observed-by-coupled-thermogravimetry-mass-spectrometry-analysis">Article: <a href="http://pubs.rsc.org/en/Content/ArticleLanding/2016/EE/C6EE02016J#!divAbstract">Thermal degradation of CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> perovskite into NH<sub>3</sub> and CH<sub>3</sub>I gases observed by coupled thermogravimetry mass spectrometry analysis</a></h3>
<p>Thermal gravimetric and differential thermal analysis (TG-DTA) coupled with quadrupole mass spectrometry (MS) instrumentation and first principles calculations were employed to elucidate the chemical nature of released gases during the thermal decomposition of MAPbI<sub>3</sub>. Contrarily to the common wisdom that CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> is decomposed into CH<sub>3</sub>NH<sub>2</sub> and HI, the major gases were methyliodide (CH<sub>3</sub>I) and ammonia (NH<sub>3</sub>). We anticipate our finding will provide new insights for further formulations of the perovskite active material and device design that can prevent the methylammonium decomposition and thus increase the long-term stability of perovsktie-based optoelectronic devices.</p>
<p>This article called the attention of the specialized media: <a href="https://rsc.altmetric.com/details/11597629/news">Altmetrics</a></p>
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<td style="text-align: center"><em>Graphical Abstract figure for the TOC</em></td>
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<td style="text-align: center"><em>Figure used in the Back cover of the issue. Program: Blender</em></td>
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<h3 id="two-energy-pathways-for-methylammonium-iodide-decomposition-depending-of-released-products">Two energy pathways for methylammonium iodide decomposition depending of released products</h3>
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<td style="text-align: center"><em>Energy consuming reaction for decompostion into CH<sub>3</sub>NH<sub>2</sub> and HI</em></td>
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<td style="text-align: center"><em>Energy releasing reaction for decompostion into methyliodide (CH<sub>3</sub>I) and ammonia (NH<sub>3</sub>)</em></td>
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SOFT - Effect of mesostructured layer on PSC2015-12-29T09:00:28+00:00https://www.emiliojuarez.es/2015/12/29/effect-of-mesostructured-layer-upon-crystalline<h3 id="effect-of-mesostructured-layer-upon-crystalline-properties-and-device-performance-on-perovskite-solar-cells"><a href="http://pubs.acs.org/doi/abs/10.1021/acs.jpclett.5b00483">Effect of Mesostructured Layer upon Crystalline Properties and Device Performance on Perovskite Solar Cells</a></h3>
<p>One of the most fascinating characteristics of perovskite solar cells (PSCs) is the retrieved obtainment of outstanding photovoltaic (PV) performances withstanding important device configuration variations.Here we have analyzed hybrid perovskite material in planar or in mesostructured (MS) configurations, employing both titania and alumina scaffolds, fully infiltrated with perovskite material or presenting an overstanding layer.</p>
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<td style="text-align: center"><em>Experimental TRPL fluorescence decays on PSC layers</em></td>
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<p>Model fitting decays were obtained using <a href="https://github.com/ej-jp/TRPL-PVK">TRPL-PVK</a></p>
SOFT - a 3 level scale view of the graphite electrode2015-12-27T09:00:18+00:00https://www.emiliojuarez.es/2015/12/27/a-3-level-scale-view-of-the-graphite-electrode-in<p><img src="/imgs/nzrva4wWoB1rsb0g7o1_1280.png" alt="" /></p>
<p>A 3 level scale view of the graphite electrode in Li-ion battery. Graphene sheets “sculpted” using Pymol, rendering using AOI.</p>
SOFT - blankets for devices2015-12-25T09:00:37+00:00https://www.emiliojuarez.es/2015/12/25/a-blanket-for-the-device<p>AOI renders of device covered by texture layers.</p>
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<td style="text-align: center"><em>AOI - Art of Illusion generated figures using plastic and fabric textures for the blankets</em></td>
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Recombination reduction on lead halide perovskite solar cells2015-12-22T18:03:46+00:00https://www.emiliojuarez.es/2015/12/22/recombination-reduction-on-lead-halide-perovskite<h3 id="recombination-reduction-on-lead-halide-perovskite-solar-cells-based-on-low-temperature-synthesized-hierarchical-tio2-nanorods"><a href="http://pubs.rsc.org/en/Content/ArticleLanding/2015/NR/C5NR06692A#!divAbstract">Recombination reduction on lead halide perovskite solar cells based on low temperature synthesized hierarchical TiO<small><sub>2</sub></small> nanorods</a></h3>
<p>Intensive research on the electron transport material (ETM) has been pursued to improve the efficiency of perovskite solar cells (PSCs) and decrease their cost. More importantly, the role of the ETM layer is not yet fully understood, and research on new device architectures is still needed. Here, we report the use of three-dimensional (3D) TiO<sub>2</sub> with a hierarchical architecture based on rutile nanorods (NR) as photoanode material for PSCs.</p>
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<td style="text-align: center"><em>Recombination reduction on lead halide perovskite solar cells</em></td>
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SOFT - Fullerene vacuole2015-12-22T17:54:59+00:00https://www.emiliojuarez.es/2015/12/22/fullerene-vacuole-this-sketch-seeks-to-represent<h2 id="fullerene-vacuole"><strong>Fullerene Vacuole.</strong></h2>
<p>This sketch seeks to represent the P3HT / PCBM blend in a working organic solar cell.</p>
<p>All PCBM and P3HT “molecules” were imported to AOI from conventional X-ray quality .xyz files using meshconv 3D mesh converter, version 0.83 (by Patrick Min).</p>
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<td style="text-align: center"><em>P3HT/PCBM blend</em></td>
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Polymer/Perovskite Amplifying Waveguides for Active Hybrid Silicon Photonics2015-09-23T09:19:51+00:00https://www.emiliojuarez.es/2015/09/23/polymerperovskite-amplifying-waveguides-for<h3 id="polymerperovskite-amplifying-waveguides-for-active-hybrid-silicon-photonics"><a href="http://onlinelibrary.wiley.com/doi/10.1002/adma.201503245/abstract">Polymer/Perovskite Amplifying Waveguides for Active Hybrid Silicon Photonics</a></h3>
<p>The emission properties of hybrid halide perovskites are exploited to implement a stable and very low power operation waveguide optical amplifier integrated in a silicon platform.</p>
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<td style="text-align: center"><em>Polymer/Perovskite Amplifying Waveguides for Active Hybrid Silicon Photonics</em></td>
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<p>This novel photonic device is assembled depositing a layer of hybrid halide perovskite and poly(methyl methacrylate) (PMMA) on SiO<sub>2</sub>/Si wafer substrate. The PMMA polymer layer simultaneously develops two fundamental roles in the device, first allowing to propagate the pump and signal beams along suitable long distances and secondly protecting the hybrid perovskite layer from moisture/air degradation.</p>
<p>The device presents a net gain of around 10 dB cm<sup>-1</sup> and 3-4 nm linewidth with an energy threshold as low as 2 nJ pulse<sup>-1</sup>. A decreased threshold compared to previous results which was remarkably obtained without requiring short pulsed lasers, a clear indicator of the powerful waveguide approach proposed in the present work.</p>
Bibtex - Database on Hybrid Halide Perovskite optoelectronics and related topics.2015-09-21T06:44:17+00:00https://www.emiliojuarez.es/2015/09/21/curated-bibliographic-record-database-on-hybrid<p>A database containing almost 1340 entries on the topic of hybrid halide perovskite optoelectronics. Papers, reviews and related documents fetched via Scopus and Google Scholar. Updated in a monthly basis.</p>
<p>* Availabe in bibtex and endnote file format. The database does not contain pdfs but they could be easily fetched using JabRef (see red arrow in the figure).</p>
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<td style="text-align: center"><em>Red arrow indicates google scholar html link</em></td>
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<p><em>update 08/10/18: 8096 entries.</em></p>
A sunny afternoon in Castellón2015-05-01T22:51:24+00:00https://www.emiliojuarez.es/2015/05/01/sunny-afternoon<p><img src="/imgs/nnp0too27w1rsb0g7o1_1280.jpg" alt="" /><br />
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Yellow Is the New Black2015-04-22T09:21:14+00:00https://www.emiliojuarez.es/2015/04/22/yellow-is-the-new-black<table>
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<td style="text-align: center"><em>Yellow Is the New Black</em></td>
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we meet again at the light bulb2015-04-19T19:46:41+00:00https://www.emiliojuarez.es/2015/04/19/we-meet-again-at-the-light-bulb-tumblr-does-not<table>
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<td style="text-align: center"><em>we meet again at the light bulb.</em></td>
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<p>The animation/render was prepared enterily using <a href="http://www.artofillusion.org/">Art of Illusion</a> (AOI).</p>
A Prolific Year2015-04-19T18:21:08+00:00https://www.emiliojuarez.es/2015/04/19/a-prolific-year<p>We have been highlighted in an editorial from The Journal of Physical Chemistry Letters “<a href="http://pubs.acs.org/doi/pdfplus/10.1021/jz502524s">A Prolific First Five Years</a>” because our paper “<a href="http://www.elp.uji.es/recursos/paper220.pdf">Role of the Selective Contacts in the Performance of Lead Halide Perovskite Solar Cells</a>” was the second most cited paper during 2014.</p>
<figure class="tmblr-full" data-orig-height="1786" data-orig-width="1789"><img src="https://64.media.tumblr.com/285f70168af6ba0ad0b25505585b2c4f/inline_nn2gaveODE1r9flmj_540.jpg" data-orig-height="1786" data-orig-width="1789" /></figure>
SOFT - Behind the scene2015-04-03T16:50:18+00:00https://www.emiliojuarez.es/2015/04/03/behind-the-scene<table>
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<td style="text-align: center"><em>nanotube/TiO<sub>2</sub> nanocomposite battery anodes</em></td>
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<p>This graphical abstract for the TOC of this <a href="http://www.sciencedirect.com/science/article/pii/S0378775314009203">article</a> was built up using almost exclusively the program <a href="http://www.artofillusion.org/">Art of Illusion</a>(AOI). Art of Illusion is a free, open source 3D modeling and rendering studio which is very suitable for this kind of artwork and also it is easy to learn.</p>
<p>The main idea for the picture including the nanocomposite required the inclusion of a multi-walled carbon nanotube. A first approach could be to import the atomic coordinates of the nanotube from a third party program and try to render the composite. However, there was a more complication because such nanotube should be cut along the axial axis to show the electron paths. Also, it was not easy to find the .xyz atomic coordinates of such multiwalled nanotube. Then, we decided another approach instead of crude atom-by-atom insertion of the nanotube inside the scene. As you can see in the detailed figure (bottom panel), the nanotube is really a cylinder sculpted using the boolean tool of AOI where a picture of overlapping layers of graphene has been mapped within its surface. The trick is that choosing the adequated point of view of the AOI camera, this detail become unnoticed behind of the scene.</p>
SOFT - The cover of thesis that never came to be (or too many chemicals here)2015-04-03T16:25:37+00:00https://www.emiliojuarez.es/2015/04/03/the-cover-of-thesis-that-never-came-to-be-or-too<p>Some time ago a coworker asked me to design the cover for his PhD thesis. After he explained to me about that was the thing, I could more or less understand that dangerous organochlorine compounds entered from one side and the magical zeolite destroys them to generate harmless CO<sub>2</sub> and HCl spat from the other side.</p>
<p>I thought of composing a figure with all the chemicals that he had mentioned to me. And clearly to draw the zeolite would be a problem. By that time I was rendering all using <a href="http://www.povray.org/">povray</a>.</p>
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<td style="text-align: center"><em>The discarded cover</em></td>
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<p>The procedure I followed to compose the above figure was:</p>
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<li>I took a cif file of a zeolite from the <a href="http://www.crystallography.net/">Crystallography Open Database</a> and expanded the structure up to the desired size with <a href="http://www.ccdc.cam.ac.uk/Solutions/CSDSystem/Pages/Mercury.aspx">Mercury</a>. Then I saved such crystal portion as a .xyz file type.</li>
<li>The saved file was open using <a href="http://gabedit.sourceforge.net/">G</a><a href="http://gabedit.sourceforge.net/">abedit</a> and there the other molecules are added from the library. It seems that carbonaceous based deposition happens within the zeolite pores, this is shown as plain huge on purpose carbon atoms.</li>
<li>The full set was saved as xyz file type again (it is also possible as pdb filetype) and it was open in <a href="http://www.pymol.org/">P</a><a href="http://www.pymol.org/">y</a><a href="http://www.pymol.org/">MOL</a>. The zeolite is shown in “sticks” mode, the gas phase molecules as “balls and sticks” mode molecules and the carbon residue as spheres with increased diameter size. The image rendering was also made using PyMOL.</li>
<li>The final figure is composed using <a href="http://www.gimp.org.es/">GIMP</a> where a fancy brush of chalk arrows was used indicating the chemical reaction direction.</li>
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<p>Later my colleague told me that on the upper floor had not liked the cover. Too many chemical compounds in the figure. He ended up placing a photograph with a swarm of pipelines as the cover because in fact it was a Chemical Engineering PhD thesis. But I learned the versatility of PyMOL to compose and render images.</p>
Perovskites on plastic!2013-12-04T00:58:42+00:00https://www.emiliojuarez.es/2013/12/04/perovskites-on-plastic<p>Recently, solar cells devices based on halide perovskite using a flexible substrate have jumped on the scene. These exciting results have been obtained independently by two different groups. The first paper become from the Energy Research Institute of Singapore. There, they have used ZnO nanorods as scaffold for the MAPbI<sub>3</sub> perovskite and they have achieved a conversion effiency of 2.62% on a PET-based substrate[<a href="http://pubs.rsc.org/en/content/articlelanding/2013/cc/c3cc46534a">1</a>]. On the other side of the planet, from the Clarendon Laboratory of the University of Oxford, a MAPbI<sub>3-x</sub>Cl<sub>x</sub> cell have been assembled using also PET-based substrate[<a href="http://www.nature.com/ncomms/2013/131112/ncomms3761/full/ncomms3761.html">2</a>]. In this case, the researchers have opted to build the unusual inverted stack placing the <em>p</em>-contact on the conductive substrate. Inverted stack is much harder to harmonize because the perovskite layer is particulary sensitive to any polar solvent used to deposit the following layers like the electron selective layer TiO<sub>x</sub>, or hole blocking layer like bathocuproine[<a href="http://onlinelibrary.wiley.com/doi/10.1002/adma.201301327/abstract">3</a>]. Anyway, a 6% of efficiency on plastic substrate are good news for these promising photovoltaic active materials.<br />
What is the next? Would there be a tandem cell for the end of 2013?</p>
How do you prepare a 10 mg L-1 solution of NaCl in water?2013-09-28T00:29:12+00:00https://www.emiliojuarez.es/2013/09/28/how-do-you-prepare-a-10-mg-l-1-solution-of-nacl-in<p>You probably put 10 mg of common salt inside of one liter volumetric flask and poor water until the etched ring graduation mark is reached ensuring that there is not trace of the crystaline solid inside the flask. In this way you have prepared nicely one liter of a precise 10 mg L<sup>-1</sup> NaCl solution. In this way we were teached to prepare in a standard way our solutions reported using molarity units.</p>
<p>Lately, in the rush of the daily days, you could probably catch me taking 1 L of water and spreading a fast weighted spoon with 10 mg of salt to prepare the same not-so-accurate solution than above. Or maybe not, it depends obviously of the accuracy required later by the experiment.</p>
<p>But now you imagine that you need to prepare 1 mL of a 467 mg mL<sup>-1</sup> solution of PbI<sub>2</sub> in DMF. On other words, the famous 1 M solution of PbI<sub>2</sub> in DMF. Do you weigh the quantity of PbI<sub>2</sub> and follow a similar procedure as first described above filling with solvent a volumetric flask up to its mark on the glass? or, do you pour 1 mL of DMF <em>solvent</em> on 467 mg of PbI<sub>2</sub>?</p>
<p>The IUPAC Gold Book established clearly the definition of <a href="https://goldbook.iupac.org/terms/view/A00295">amount concentration</a>: molarity takes in consideration the <strong>mixture</strong> volume not the volume of solvent poured.
In my hands, the former correct procedure using graduated volumetric flasks gives a ~ 42% w/w PbI<sub>2</sub> DMF <em>suspension</em> assuming that later or sooner the PbI<sub>2</sub> dust particles will dissolve without a significant volume change of the mixture. On the other hand, the “fast” and “wrong” method gets really a 33.1% w/w of PbI<sub>2</sub> in DMF as the amount concentration. It is a huge difference, 42 vs 33%, on reporting experimental procedures for solution preparation. In fact, the source of this mess is that for highly diluted concentrations, as the example entliting this post, the mismatch is negligible. Instead, these highly concentrated solutions labelled wrongly as 1 M will lead a significant error for others because researchers with standard education in Chemistry would be aware that “solution” volume could be a different quantity that “solvent” volume.</p>
<p>Noterworthy, this problem could be easily avoided reporting these high concentrated solutions using the most appropiated solute/solvent % w/w units instead of molarity units.</p>
<p><em>20/09/20018. Update: Be aware, after almost five years of writing this post entry, take it for granted: if you read the experimental section of an article on the topic of hybrid perovskite that they labeled as 1 M their solutions, they actually almost very probably poured X milliliters of solvent into X mmols of solute.</em></p>
Perovskite solar cells: the dual way2013-09-16T23:10:40+00:00https://www.emiliojuarez.es/2013/09/16/perovskite-solar-cells-the-dual-way<p><a href="http://juanbisquert.wordpress.com/2013/09/16/perovskite-solar-cells-the-dual-way/">Perovskite solar cells: the dual way</a></p>
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<p>This entry was written by JB and Emilio J. Juárez Pérez It has been 4 years since Tom Miyasaka and collaborators first reported the use of halide perovskites as a light harvester material in hybrid…</p>
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El Tobazo Canfranc2013-08-15T00:07:44+00:00https://www.emiliojuarez.es/2013/08/15/el-tobazo-canfranc<table>
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<td style="text-align: center"><em>Ladrillos de plomo rodeados por dewars</em></td>
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<td style="text-align: center"><em>Otro experimento: ladrillos de plomo sobre ladrillos de Teflón</em></td>
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<p><img src="/imgs/mrjpownAAR1rsb0g7o3_1280.jpg" alt="" /></p>
<p>El Tobazo<br />
<a href="http://www.lsc-canfranc.es">http://www.lsc-canfranc.es</a></p>
Spin casting PbI2 on substrate2013-07-08T12:21:13+00:00https://www.emiliojuarez.es/2013/07/08/spin-casting<table>
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<td style="text-align: center"><em>PbI<sub>2</sub> on substrate ready for the two step hybrid perovskite deposition method</em></td>
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There's plenty of room at the bottom...2013-07-03T16:26:46+00:00https://www.emiliojuarez.es/2013/07/03/plenty-room<table>
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<td style="text-align: center"><em>…of the cupboard</em></td>
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A microwave-based method for the synthesis of carbon xerogel spheres2012-05-28T11:05:46+00:00https://www.emiliojuarez.es/2012/05/28/a-microwave-based-method-for-the-synthesis-of<table>
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<td style="text-align: center"><em>Seven steps to obtain millimiter size carbon xerogel spheres</em></td>
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<h3 id="a-microwave-based-method-for-the-synthesis-of-carbon-xerogel-spheres"><a href="http://www.sciencedirect.com/science/article/pii/S0008622312002758">A microwave-based method for the synthesis of carbon xerogel spheres</a></h3>
<p>Carbon xerogel spheres with millimeter-scale diameters were synthesized by a simple process using microwave radiation as the heating source. Using this type of heating it is possible to establish the gelation point of different resorcinol–formaldehyde solutions and stop the gelation step of the material at the exact time of gelation. Organic gel spheres can then be directly obtained by stirring in a silicone bath at 80 °C. Finally, carbonization is performed to obtain carbon xerogels with a spherical shape. The size and porous texture of the spheres can be controlled by adjusting the synthesis conditions.</p>
Polyanionic Aryl Ether Cobaltabisdicarbollide Based Metallodendrimers2012-04-26T15:29:00+00:00https://www.emiliojuarez.es/2012/04/26/polyanionic-aryl-ether-metallodendrimers-based-on<h3 id="polyanionic-aryl-ether-metallodendrimers-based-on-cobaltabisdicarbollide-derivatives-photoluminescent-properties"><a href="http://dx.doi.org/10.1021/ma9019575">Polyanionic Aryl Ether Metallodendrimers Based on Cobaltabisdicarbollide Derivatives. Photoluminescent Properties</a></h3>
<p>Fluorescent Fréchet-type poly(aryl ether) dendrimers incorporating the 1,3,5-triphenylbenzene as core molecule and 3, 6, 9, or 12 terminal allyl ether groups have been prepared in very good yield by following the Fréchet convergent approach. Regiospecific hydrosylilation reactions on the allyl ether functions with the cobaltabisdicarbollide derivative Cs[1,1′-μ-SiMeH-3,3′-Co(1,2-C<sub>2</sub>B<sub>9</sub>H<sub>10</sub>)<sub>2</sub>] lead to different generations of Fréchet-type polyanionic metallodendrimers decorated with 3, 6, and 9 cobaltabisdicarbollide units.</p>
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<td style="text-align: center"><em>Polyanionic Aryl Ether Cobaltabisdicarbollide Based Metallodendrimer</em></td>
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Grafting of metallacarboranes onto self assembled monolayers2012-04-25T18:08:50+00:00https://www.emiliojuarez.es/2012/04/25/grafting-of-metallacarboranes-onto-self-assembled<h3 id="grafting-of-metallacarboranes-onto-self-assembled-monolayers-deposited-on-silicon-wafers"><a href="http://dx.doi.org/10.1002/asia.201100750">Grafting of Metallacarboranes onto Self-Assembled Monolayers Deposited on Silicon Wafers</a></h3>
<p>Amine-, oxyamine-, and isocyanate-terminated self-assembled monolayers were deposited on silicon wafers for reaction with cobaltabisdicarbollide derivatives. The reaction of the isocyanate group with [NMe<sub>4</sub>][8-NH<sub>2</sub>-C<sub>4</sub>H<sub>8</sub>O<sub>2</sub>-3,3-Co(1,2-C<sub>2</sub>B<sub>9</sub>H<sub>10</sub>)(1,2-C<sub>2</sub>B<sub>9</sub>H<sub>11</sub>)] gave homogeneous monolayers of cobaltabisdicarbollide moieties covalently linked to the surface.</p>
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<td style="text-align: center"><em>Grafting of metallacarboranes onto self assembled monolayers</em></td>
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Rotamer Configuration in Metallabis(dicarbollide)2012-04-24T15:34:00+00:00https://www.emiliojuarez.es/2012/04/24/the-role-of-chhb-interactions-in-establishing<h3 id="the-role-of-c-hh-b-interactions-in-establishing-rotamer-configurations-in-metallabisdicarbollide-systems"><a href="http://dx.doi.org/10.1002/ejic.201000157">The Role of C-H···H-B Interactions in Establishing Rotamer Configurations in Metallabis(dicarbollide) Systems</a></h3>
<p>The rotamer controversy between the solid state <em>cisoid</em> and the gas phase calculated <em>transoid</em> in [3,3′-Co-(1,2-C<sub>2</sub>B<sub>9</sub>H<sub>11</sub>)<sub>2</sub>]<sup>–</sup> has led to conclude that the anionic environment is crucial to determine the rotamer conformation and crystal packing in metallacarboranes. QTAIM has been applied to study intermolecular H <strong>···</strong> H short contacts that define the preferred rotamer. Its relation to the electron configuration of the transition metal is also studied.</p>
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<td style="text-align: center"><em>Electrostatic potential mapping in cobalta-bis-dicarballide anion</em></td>
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Precise determination of the point of sol-gel transition in carbon gel synthesis2012-04-23T15:37:00+00:00https://www.emiliojuarez.es/2012/04/23/precise-determination-of-the-point-of-solgel<h3 id="precise-determination-of-the-point-of-sol-gel-transition-in-carbon-gel-synthesis-using-a-microwave-heating-method"><a href="http://dx.doi.org/10.1016/j.carbon.2010.05.013">Precise determination of the point of sol-gel transition in carbon gel synthesis using a microwave heating method</a></h3>
<p>A simple and precise method for determining the point of gelation in microwave-assisted synthesis of organic gels is reported. This method provide a relevant information in the carbon gels field, as it can be applied to stop the gelation process at the precise instant for using the material in further processes where it is necessary to have the material with a specific viscosity (i.e., point of gelation).</p>
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<td style="text-align: center"><em>Transition from sol to gel</em></td>
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Fluorescence of Styrene-containing carborane derivatives2012-04-22T20:09:24+00:00https://www.emiliojuarez.es/2012/04/22/synthesis-and-characterization-of-new-fluorescent<h3 id="synthesis-and-characterization-of-new-fluorescent-styrene-containing-carborane-derivatives-the-singular-quenching-role-of-a-phenyl-substituent"><a href="http://dx.doi.org/10.1002/chem.201101881">Synthesis and Characterization of New Fluorescent Styrene-Containing Carborane Derivatives: The Singular Quenching Role of a Phenyl Substituent</a></h3>
<p>A set of neutral and anionic carborane derivatives in which the styrenyl fragment is introduced as a fluorophore group has been successfully synthesized and characterized. The reaction of the monolithium salts of 1-Ph-1,2-C<sub>2</sub>B<sub>10</sub>H<sub>11</sub>, 1-Me-1,2-C<sub>2</sub>B<sub>10</sub>H<sub>11</sub> and 1,2-C<sub>2</sub>B<sub>10</sub>H<sub>11</sub> with one equivalent of 4-vinylbenzyl chloride leads to the formation of compounds 1-3, whereas the reaction of the dilithium salt of 1,2-C<sub>2</sub>B<sub>10</sub>H<sub>12</sub> with two equivalents of 4-vinylbenzyl chloride gives disubstituted compound 4. The closo clusters were degraded using the classical method, KOH in EtOH, to afford the corresponding nido species, which were isolated as tetramethylammonium salts. The crystal structure of the four closo compounds 1-4 were analyzed by X-ray diffraction. All compounds, except 1, display emission properties, with quantum yields dependent on the nature of the cluster (closo or nido) and the substituent on the second C<sub>cluster</sub> atom. In general, closo compounds 2-4 exhibit high fluorescence emission, whereas the presence of a nido cluster produces a decrease of the emission intensity. The presence of a phenyl group bonded to the C<sub>cluster</sub> results in an excellent electron-acceptor unit that produces a quenching of the fluorescence. DFT calculations have confirmed the charge-separation state in 1 to explain the quenching of the fluorescence and the key role of the carboranyl fragment in this luminescent process.</p>
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<td style="text-align: center"><em>Fluorescence of Styrene-containing carborane derivatives</em></td>
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Decorating Poly(alkyl aryl-ether) Dendrimers with Metallacarboranes2012-04-21T15:42:31+00:00https://www.emiliojuarez.es/2012/04/21/decorating-polyalkyl-aryl-ether-dendrimers-with<h3 id="decorating-polyalkyl-aryl-ether-dendrimers-with-metallacarboranes"><a href="http://dx.doi.org/10.1021/ic101306w">Decorating Poly(alkyl aryl-ether) Dendrimers with Metallacarboranes</a></h3>
<p>A new family of polyanionic poly(alkyl aryl-ether) metallodendrimers decorated with four and eight cobaltabisdicarbollide units have been obtained in high yield by the ring-opening reaction of cyclic oxonium [3,3′-Co(8-(C<sub>2</sub>H<sub>4</sub>O)<sub>2</sub>-1,2-C<sub>2</sub>B<sub>9</sub>H<sub>10</sub>)(1′,2′-C<sub>2</sub>B<sub>9</sub>H<sub>11</sub>)] with alkoxides formed by deprotonation of terminal alcohols.</p>
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<td style="text-align: center"><em>HPLC detection time for several sizes of metallodendrimers</em></td>
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Fast microwave assisted synthesis of carbon xerogels2012-04-20T15:46:43+00:00https://www.emiliojuarez.es/2012/04/20/fast-microwave-assisted-synthesis-of-tailored<h3 id="fast-microwave-assisted-synthesis-of-tailored-mesoporous-carbon-xerogels"><a href="http://dx.doi.org/10.1016/j.jcis.2011.02.034">Fast microwave-assisted synthesis of tailored mesoporous carbon xerogels</a></h3>
<p>Resorcinol-formaldehyde carbon xerogels with several initial pH were synthesized using two different heating methods (conventional and microwave heating). The effect of the pH of the precursor solution and the method of synthesis employed on the textural and chemical properties of the final materials was evaluated. The figure shows a representation of the gelation point of several RF xerogels obtained by microwave heating from precursor solutions with different pHs.</p>
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<td style="text-align: center"><em>Sol-Gel transition detection during the microwave baking of the RF solution by using a home-made DAQ for energy consumption</em></td>
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Carbon xerogel/multiwalled carbon nanotubes composite supercapacitors2012-04-19T15:50:07+00:00https://www.emiliojuarez.es/2012/04/19/electrochemical-behavior-and-capacitance<p><img src="" alt="" /></p>
<h3 id="electrochemical-behavior-and-capacitance-properties-of-carbon-xerogelmultiwalled-carbon-nanotubes-composites"><a href="http://dx.doi.org/10.1007/s10008-011-1487-4">Electrochemical behavior and capacitance properties of carbon xerogel/multiwalled carbon nanotubes composites</a></h3>
<p>The electrochemical behavior of carbon xerogel/multiwalled carbon nanotubes composite in a 6 M KOH solution has been investigated. Three different mixtures of teflonized carbons with varying nanotube content were prepared. The electrodes containing multiwalled carbon nanotubes were found to provide enhanced capacities compared with those prepared with only carbon xerogel. Cyclic voltammetry and charge-discharge experiments reveal the presence of a strong resistive component, which decreases as the amount of nanotubes increases. Electrochemical impedance spectroscopy results analyzed in terms of an adequate physicochemical model of the porous electrode, show that an increasing amount of nanotubes enhances both the effective solid-phase conductivity and the effective liquid-phase conductivity, linked to the porosity of the electrodes.</p>
<table>
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<th style="text-align: center"><img src="/imgs/m29tbj1pSn1rsb0g7o1_1280.png" alt="" /></th>
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<td style="text-align: center"><em>TEM figures of the composite material</em></td>
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Carbon xerogel - manganese oxide advanced supercapacitors2012-04-13T15:44:41+00:00https://www.emiliojuarez.es/2012/04/13/carbon-xerogel-and-manganese-oxide-capacitive<table>
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<th style="text-align: center"><img src="/imgs/m29t2hU3mw1rsb0g7o1_1280.png" alt="" /></th>
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<td style="text-align: center"><em>Capacitance vs. V curves for carbon xerogel-based supercapacitors</em></td>
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</tbody>
</table>
<h3 id="carbon-xerogel-and-manganese-oxide-capacitive-materials-for-advanced-supercapacitors"><a href="http://www.electrochemsci.org/papers/vol6/6030596.pdf">Carbon Xerogel and Manganese Oxide Capacitive Materials for Advanced Supercapacitors</a></h3>
<p>Symmetric supercapacitors (SSC) and asymmetric supercapacitors (ASC) that use carbon xerogels with different porous textures as negative electrode and manganese oxide as positive electrode were investigated. Figure shows the capacitance curves versus potential for these carbon xerogel-based supercapacitors. Voltage sweep rate:10 mVs<sup>−1</sup>.</p>
Ball lightning and plasma arc formation during the microwave heating of carbons2012-04-12T15:43:40+00:00https://www.emiliojuarez.es/2012/04/12/ball-lightning-plasma-and-plasma-arc-formation<table>
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<th style="text-align: center"><img src="/imgs/m29t0sgDJS1rsb0g7o1_1280.png" alt="" /></th>
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<td style="text-align: center"><em>Plasma ball and arc formation during the microwave heating of carbons</em></td>
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</tbody>
</table>
<h3 id="ball-lightning-plasma-and-plasma-arc-formation-during-the-microwave-heating-of-carbons"><a href="http://dx.doi.org/10.1016/j.carbon.2010.09.010">Ball lightning plasma and plasma arc formation during the microwave heating of carbons</a></h3>
<p>Photographic evidence of plasma formation when different carbon materials are subjected to microwave heating is presented. Two different kinds of plasmas are observed: ball lightning and arc discharge plasmas. The intensity of the plasmas in the less ordered carbon was significantly higher at the beginning of the process.</p>
Oxidative Addition of Interhalogens to Organodiselone Ligands2012-04-11T15:48:33+00:00https://www.emiliojuarez.es/2012/04/11/a-unique-case-of-oxidative-addition-of<table>
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<th style="text-align: center"><img src="/imgs/m29t8xP5551rsb0g7o1_500.png" alt="" /></th>
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<td style="text-align: center"><em>Reaction scheme depicting formation of X-Se-I T-shaped adduct, bond paths and BCPs of compound I-Se-Br, contour plot of the Laplacian of the electron density and ELF domains.</em></td>
</tr>
</tbody>
</table>
<h3 id="a-unique-case-of-oxidative-addition-of-interhalogens-ix-xcl-br-to-organodiselone-ligands-nature-of-the-chemical-bonding-in-asymmetric-i-se-x-polarised-hypervalent-systems"><a href="http://dx.doi.org/10.1002/chem.201100970">A Unique Case of Oxidative Addition of Interhalogens IX (X=Cl, Br) to Organodiselone Ligands: Nature of the Chemical Bonding in Asymmetric I-Se-X Polarised Hypervalent Systems</a></h3>
<p>Unprecedented “T-shaped” adducts featuring I-Se-X moieties (X = Cl, Br) have been obtained from the oxidative addition of interhalogens IX to organoselone donors, Atom in Molecules (AIM) and Electron Localization Function (ELF) topological approaches have been used to ascertain the hypervalent nature of the chalcogen atom in these unusual three-body systems. New criteria of analysing hypervalency in these and related systems are proposed.</p>
Our cover for Chem Soc Rev2012-04-11T12:11:05+00:00https://www.emiliojuarez.es/2012/04/11/cover-for-chem-soc-rev<table>
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<th style="text-align: center"><img src="/imgs/m2bduhxcJs1rsb0g7o1_640.png" alt="" /></th>
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<td style="text-align: center"> </td>
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<h3 id="so-far-so-close-pareidolia">So far so close pareidolia.</h3>
<p>DFT geometry optimization of cobaltabisdicarbollide [3,3-Co-(1,2-C<sub>2</sub>B<sub>9</sub>H<sub>11</sub>)<sub>2</sub>]<sup>-</sup> anion structure using B3LYP/6-31+g(d,p) hybrid functional. The transparent <em>balls and sticks</em> model is rendered using the diamond index of refraction (2.4) for the objects and superimposed on the picture of the lenticular galaxy <em>Fornax A</em>. This composition is the front cover for the <a href="http://pubs.rsc.org/en/content/articlelanding/2012/cs/c2cs90027k/unauth">Volume 41 Issue 9 of Chem Soc Revs (2012)</a></p>
<p>Background Image of <em>Fornax A</em> licensed for use under the Creative Commons Attribution 3.0 from National Radio Astronomy Observatory (NRAO), Associated Universities, Inc. (AUI) and J. M. Uson. Image composition original idea: M. Lepsik. Design (Povray): Emilio J. Juarez-Perez.</p>
<p><img src="/imgs/m2bfbz6whI1rsb0g7o1_1280.png" alt="" /></p>
Metallacarboranes and their interactions2012-04-11T12:02:00+00:00https://www.emiliojuarez.es/2012/04/11/metallacarboranes-and-their-interactions<h3 id="metallacarboranes-and-their-interactions-theoretical-insights-and-their-applicability"><a href="http://xlink.rsc.org/?DOI=c2cs15338f">Metallacarboranes and their interactions: theoretical insights and their applicability</a></h3>
<p>Metallacarbaboranes (or metallacarboranes) are a class of inorganic polyhedral clusters containing carbon, boron, hydrogen, and metal atoms in various combinations. Metallacarboranes are becoming subject of growing interest to the broad chemical community owing to their unique combination of features and properties including the rigidity of the cages and their relative rotary motion, hydrophobicity, as well as chemical and thermal stability due to delocalized charge. The inclusion of carbon atoms in the boron framework causes a differential reactivity of the cluster with either acidic (carbon-bound) or hydridic (boron-bound) hydrogen atoms.</p>
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<th style="text-align: center"><img src="/imgs/m2bdfd8D1L1rsb0g7o1_1280.png" alt="" /></th>
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<td style="text-align: center"><em>X-ray structure of the complex between HIV-1 protease and [3,3-Co-(1,2-C<sub>2</sub>B<sub>9</sub>H<sub>11</sub>)<sub>2</sub>] metallacarborane</em></td>
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</table>
Phosphorous-containing Cobaltabisdicarbollide Derivatives on Titania Surface2012-04-10T15:40:00+00:00https://www.emiliojuarez.es/2012/04/10/anchoring-of-phosphorous-containing<table>
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<th style="text-align: center"><img src="/imgs/m29suo9gID1rsb0g7o1_640.png" alt="" /></th>
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<td style="text-align: center"><em>Two ways of anchoring the cobaltabisdicarbollide anion on TiO<sub>2 </sub> surface nanoparticles</em></td>
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</tbody>
</table>
<h3 id="anchoring-of-phosphorous-containing-cobaltabisdicarbollide-derivatives-to-titania-surface"><a href="http://dx.doi.org/10.1021/la100724r">Anchoring of Phosphorous-containing Cobaltabisdicarbollide Derivatives to Titania Surface</a></h3>
<p>Cobaltabisdicarbollide derivatives have been anchored for the first time to the surface of TiO<sub>2</sub> particles using two phosphorous-containing moieties.</p>
SOFT - G3data2012-03-29T11:59:00+00:00https://www.emiliojuarez.es/2012/03/29/utilidades-g3data-durante-la-pasada-huelga-del<h3 id="utilidades-g3data">Utilidades: <a href="https://packages.debian.org/search?keywords=g3data">G3data</a></h3>
<p>G3data<sup id="fnref:1" role="doc-noteref"><a href="#fn:1" class="footnote" rel="footnote">1</a></sup> se utiliza para extraer los datos de los gráficos en figuras. En las publicaciones se suelen incluir gráficos, pero faltan los datos reales. Con G3data, el proceso de extracción de estos datos es sencillo y el programa puede leer muchos formatos de imagen diferentes.</p>
<p>A continuación se muestra un uso práctico del programa.</p>
<p>Durante la pasada huelga del 29 de marzo (2012), muchos medios y páginas webs comenzaron a seguir los datos de <a href="https://demanda.ree.es/demanda.html">REE</a> sobre demanda de energía electrica para medir el seguimiento que estaba teniendo dicha huelga. Por ejemplo: <a href="http://www.economistasfrentealacrisis.com/">éste</a>, <a href="http://politikon.es/2012/03/29/estimando-el-seguimiento-de-la-huelga-en-tiempo-real/">éste</a> y <a href="http://www.joserodriguez.info/bloc/?p=5402">éste</a>.</p>
<p>Los resultados que ofrecen son bastante dispares (e incluso contradictorios entre sí, por ejemplo entre los dos primeros). Aunque en general la metodología es buena, creo que en ningún momento se está integrando áreas bajo la curva de demanda. Entonces, he decidido hacer mi propia cuantificación usando G3data y comparar demandas durante esta huelga y la del 29/9/2010.</p>
<p>Se podría considerar que existe un 100 % de seguimiento de la huelga si la demanda presenta una curva similar a la de un domingo (por ejemplo el domingo anterior) y un seguimiento del 0% si la curva integrada es similar a la del dia anterior a la huelga.</p>
<p>Los gráficos que proporciona <a href="https://demanda.ree.es/demanda.html">REE</a> son muy atractivos visualmente y bastante interactivos.</p>
<table>
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<th style="text-align: center"><img src="/imgs/m1nan1Iwyt1rsb0g7o1_r1_1281.png" alt="" /></th>
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<td style="text-align: center"><em>Demanda en MW. Fuente: REE.</em></td>
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<p>Pero a la hora de intentar extraer los datos en crudo resulta tedioso hacerlo directamente del gráfico. Desconozco si hay otra forma de hacerlo que resulte más sencillo pero con <a href="https://packages.debian.org/search?keywords=g3data">G3data</a> el proceso de extraer datos de los gráficos es trivial.</p>
<p>Su uso es bastante sencillo, primero imprimimos la pantalla a un fichero en formato imagen (png, tiff). Segundo, se indican donde están situados los ejes <em>x</em> e <em>y</em> del gráfico y se define su escala. Finalmente, con la herramienta <em>zoom</em> vamos marcando con <em>clics</em> de ratón la curva con la precisión que se desee, por ejemplo con unos 100 puntos por línea.</p>
<p>En la siguiente figura se muestran las gráficas extraidas usando G3data, el día previo a la huelga, el domingo previo, el día de la huelga actual y el dia del huelga del 29/09/2010.</p>
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<th style="text-align: center"><img src="/imgs/m1nan1Iwyt1rsb0g7o1_r1_1280.png" alt="" /></th>
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<td style="text-align: center"><em>Demanda en MW. Fuente: REE.</em></td>
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<p>Con los datos extraidos integramos las áreas bajo la curva obteniendo energía consumida entre las 0-24 horas en MWh como mostrado en la siguiente tabla:</p>
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<th style="text-align: center">Día</th>
<th style="text-align: center">Consumo (MWh)</th>
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<td style="text-align: center">Domingo previo 25</td>
<td style="text-align: center">581.2</td>
</tr>
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<td style="text-align: center">Miércoles 28 (día previo)</td>
<td style="text-align: center">689.3</td>
</tr>
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<td style="text-align: center">Jueves 29 (huelga)</td>
<td style="text-align: center">592.4</td>
</tr>
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<td style="text-align: center">anterior huelga (29/9/2010)</td>
<td style="text-align: center">604.6</td>
</tr>
</tbody>
</table>
<p>Con estos datos obtenemos una estimación del seguimiento de la huelga del 29/3/2012 y la 29/09/2010 de aproximadamente 89 y 78 %, respectivamente.</p>
<hr />
<div class="footnotes" role="doc-endnotes">
<ol>
<li id="fn:1" role="doc-endnote">
<p>The original G3data was fetched from <a href="http://www.frantz.fi/software/g3data.php">http://www.frantz.fi/software/g3data.php</a>. Now G3data is available as a <a href="https://packages.debian.org/search?keywords=g3data">Debian package</a>. <a href="#fnref:1" class="reversefootnote" role="doc-backlink">↩</a></p>
</li>
</ol>
</div>
Carboranyl Substituted Siloxanes and Octasilsesquioxanes2012-03-27T14:40:00+00:00https://www.emiliojuarez.es/2012/03/27/carboranyl-substituted-siloxanes-and<table>
<thead>
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<th style="text-align: center"><img src="/imgs/m1lnf5Lm8M1rsb0g7o1_500.png" alt="" /></th>
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<td style="text-align: center"><em>Carboranyl-containing cage-like silsesquioxane</em></td>
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</tbody>
</table>
<h3 id="carboranyl-substituted-siloxanes-and-octasilsesquioxanes-synthesis-characterization-and-reactivity"><a href="http://dx.doi.org/10.1021/ma801483c">Carboranyl Substituted Siloxanes and Octasilsesquioxanes: Synthesis, Characterization, and Reactivity</a></h3>
<p>Carboranyl-containing disiloxane, cyclic-siloxane and cage-like silsesquioxane (figure) have been prepared in high yields. Two routes are compared for their preparation, a classical hydrolytic process based on hydrolysis and condensation of the freshly prepared carboranylalkylchlorosilane and ethoxysilane precursors and a nonhydrolytic route based on the specific reactivity of chorosilane toward DMSO. Based on the typical reactivity of the carboranyl group toward nucleophiles, dianionic disiloxanes and octaanionic silsesquioxanes were obtained without modification of the siloxane bond. Products are fully characterized by FTIR, NMR and MALDI-TOF methods.</p>
<p>Carboranyl-containing</p>
Controlled Direct Synthesis of C-Mono- and C-Disubstituted Derivatives of Cosane2012-03-26T00:00:00+00:00https://www.emiliojuarez.es/2012/03/26/controlled-direct-synthesis-of-c-mono-and<table>
<thead>
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<th style="text-align: center"><img src="/imgs/m1klj8esmP1rsb0g7o1_500.png" alt="" /></th>
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</thead>
<tbody>
<tr>
<td style="text-align: center"><em>Pov-ray render of C mono-substituted cobalta-bis-dicarbollide crystal structure</em></td>
</tr>
</tbody>
</table>
<h3 id="controlled-direct-synthesis-of-c-mono--and-c-disubstituted-derivatives-of-33-co12-c2b9h112-with-organosilane-groups-theoretical-calculations-compared-with-experimental-results"><a href="http://dx.doi.org/10.1002/chem.200702013">Controlled Direct Synthesis of C-Mono- and C-Disubstituted Derivatives of [3,3′-Co(1,2-C<sub>2</sub>B<sub>9</sub>H<sub>11</sub>)<sub>2</sub>]<sup>−</sup> with Organosilane Groups: Theoretical Calculations Compared with Experimental Results</a></h3>
<p>The first C-mono and C-disubstituted cobaltabis(dicarbollide) derivatives containing different organosilane functions have been successfully prepared by the direct reaction of the mono- or dilithium salts of the [3,3′-Co(1,2-C<sub>2</sub>B<sub>9</sub>H<sub>11</sub>)<sub>2</sub>]<sup>−</sup> and [8,8′-μ-(1′′,2′′-C<sub>6</sub>H<sub>4</sub>)-3,3′-Co(1,2-C<sub>2</sub>B<sub>9</sub>H<sub>10</sub>)<sub>2</sub>]<sup>−</sup> ions with the appropriate chlorosilanes under temperature control.</p>
Formation of a Si-C bond from an intramolecular Si-H···H-C diyhydrogen interaction2012-03-25T14:49:00+00:00https://www.emiliojuarez.es/2012/03/25/first-example-of-the-formation-of-a-si-c-bond-from<table>
<thead>
<tr>
<th style="text-align: center"><img src="/imgs/m1lnu7yRbb1rsb0g7o1_640.png" alt="" /></th>
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</thead>
<tbody>
<tr>
<td style="text-align: center"><em>Clamping dicarbollides</em></td>
</tr>
</tbody>
</table>
<h3 id="first-example-of-the-formation-of-a-si-c-bond-from-an-intramolecular-si-hh-c-diyhydrogen-interaction-in-a-metallacarborane-a-theoretical-study"><a href="http://dx.doi.org/10.1016/j.jorganchem.2008.12.022">First example of the formation of a Si-C bond from an intramolecular Si-H···H-C diyhydrogen interaction in a metallacarborane: A theoretical study.</a></h3>
<p>The Quantum Theory of Atoms in Molecules of Bader (QTAIM) at different levels of theory (B3LYP/6-311(d,p) and BP86/TZ2P(+)) has been used to study the H···H interactions found in the crystal structure of [1-SiMe<sub>2</sub>H-3,3′-Co(1,2-C<sub>2</sub>B<sub>9</sub>H<sub>10</sub>)(1′,2′-C<sub>2</sub>B<sub>9</sub>H<sub>11</sub>)]<sup>−</sup>. The two Si–H···H–C contacts are interpreted as an asymmetric bifurcated dihydrogen bond (DHB) defining the H···H interactions and explain the formation of [1,1′-μ-SiMe<sub>2</sub>-3,3′-Co-(1,2-C<sub>2</sub>B<sub>9</sub>H<sub>10</sub>)<sub>2</sub>]<sup>−</sup>.</p>
LATEX - plantilla para una presentación usando Beamer2010-06-12T18:00:00+00:00https://www.emiliojuarez.es/2010/06/12/fuentes-de-latex-beamer-para-una-presentacion<p>Una vez preparada la tesis (ver post anterior) necesitarás presentarla. Para ello usaremos también L<sup>A</sup>T<sub>E</sub>X, en concreto el paquete <a href="https://es.wikipedia.org/wiki/Beamer">Beamer</a>.</p>
<p>Aquí te puedes descargar la plantilla (<a href="https://docs.google.com/open?id=0BwtC68TRVCNDeVJZa0F6UlhnWWM">main.tex</a>) y el .pdf generado que hice para mi <a href="https://docs.google.com/open?id=0BwtC68TRVCNDU1VOYlYwXzdJR0E">presentación</a>.</p>
LATEX - plantilla para tesis doctoral por compendio de artículos2010-06-12T17:54:45+00:00https://www.emiliojuarez.es/2010/06/12/plantilla-de-latex-para-realizar-una-tesis<p>Esta plantilla está basada en la plantilla itsas_thesis_template.es.r23.tar.gz con modificaciones simples para adaptarla a los requerimientos del departamento de Química de la UAB (2009).</p>
<h4 id="instalando-latex">Instalando L<sup>A</sup>T<sub>E</sub>X.</h4>
<p>Esta primera parte está dedicada a la instalación de L<sup>A</sup>T<sub>E</sub>X. Si ya lo tienes instalado puedes ir al siguiente apartado donde se explica como usar la plantilla.</p>
<p>Mi ordenador tiene una Debian 5 (Lenny) aunque los pasos que se exponen a continuación deben ser válidos para toda distro moderna.</p>
<p>Para crear código L<sup>A</sup>T<sub>E</sub>X que luego compilaremos realmente sólo se necesita un editor de textos tipo “bloc de notas”, sin embargo existen entornos como “kile” que facilitan el trabajo de edición de estos ficheros .tex</p>
<figure class="highlight"><pre><code class="language-bash" data-lang="bash"> <span class="nv">$ </span><span class="nb">sudo </span>aptitude <span class="nb">install </span>kile</code></pre></figure>
<p>Tras instalar kile procedemos con la instalación de L<sup>A</sup>T<sub>E</sub>X. Es recomendable instalar estos paquetes y todos los que sugiera <em>aptitude</em>,</p>
<figure class="highlight"><pre><code class="language-bash" data-lang="bash"> <span class="nv">$sudo</span> aptitude <span class="nb">install </span>texlive texlive-LATEX-extra texlive-science texlive-lang-spanish</code></pre></figure>
<p>Además de todo lo instalado anteriormente se necesitan dos paquetes de L<sup>A</sup>T<sub>E</sub>X que no he podido localizar en paquetes de debian. Sin embargo es sencillo conseguirlos en CTAN. Los paquetes en cuestión son mciteplus y notes2bib:</p>
<figure class="highlight"><pre><code class="language-bash" data-lang="bash"> <span class="nv">$wget</span> <span class="o">[</span>http://www.ctan.org/get/macros/LATEX/contrib/mciteplus.zip]<span class="o">(</span>http://www.ctan.org/get/macros/LATEX/contrib/mciteplus.zip<span class="o">)</span>
<span class="nv">$wget</span> <span class="o">[</span>http://www.ctan.org/get/macros/LATEX/contrib/notes2bib.zip]<span class="o">(</span>http://www.ctan.org/get/macros/LATEX/contrib/notes2bib.zip<span class="o">)</span></code></pre></figure>
<p>descomprimimos los .zip</p>
<p>y dentro de la carpeta notes2bib debemos generar el fichero .sty de la siguiente manera:</p>
<figure class="highlight"><pre><code class="language-bash" data-lang="bash"> <span class="nv">$latex</span> notes2bib.ins</code></pre></figure>
<p>tras esto llevamos a /usr/share/texmf/tex/latex/ las dos carpetas para tenerlos disponibles para todo el sistema,</p>
<figure class="highlight"><pre><code class="language-bash" data-lang="bash"> <span class="nv">$sudo</span> <span class="nb">cp</span> <span class="nt">-r</span> mciteplus /usr/share/texmf/tex/latex/
<span class="nv">$sudo</span> <span class="nb">cp</span> <span class="nt">-r</span> notes2bib /usr/share/texmf/tex/latex/</code></pre></figure>
<p>finalmente hacemos el <em>update</em> de los paquetes de L<sup>A</sup>T<sub>E</sub>X</p>
<figure class="highlight"><pre><code class="language-bash" data-lang="bash"> <span class="nv">$sudo</span> texhash</code></pre></figure>
<p>A continuación abrimos kile y ya estamos listos para utilizarlo. Pero antes, para poder usar correctamente la plantilla de la tesis tenemos que configurar kile para que use de codificación iso-8859-15 en lugar de la utf8 que usa por defecto. Todos los ficheros .tex de esta plantilla están en la primera codificación y se usa \usepackage[latin1]{inputenc} para poner acentos y caracteres especiales del castellano como las eñes. Si abrimos un fichero .tex codificado como iso-8859-15 en un kile con utf8 veremos que tildes y eñes han sido sustituidas por símbolos de interrogación. En Settings - configure kile… - editor – open/save y en file format y en encoding seleccionamos iso-8859-15 y guardamos. Ya está todo preparado.</p>
<h4 id="como-usar-esta-plantilla-de-latex">Como usar esta plantilla de L<sup>A</sup>T<sub>E</sub>X.</h4>
<p>Descargamos el fichero <a href="https://docs.google.com/open?id=0BwtC68TRVCNDaTZmZi15UFhIZGM">TESIS-plantilla.tar.bz2</a> y lo descomprimimos. La carpeta contiene 18 ficheros tipo .tex, 1 fichero .bib (la bibliografía), una carpeta llamada Config (con ficheros de configuración) y una carpeta donde se guardan las figuras que se vayan a utilizar para la elaboración del documento.</p>
<p>El documento maestro de esta plantilla se llama PRINCIPAL.tex. Podemos abrir este fichero en kile e ir leyendo para ver como está estructurado. Este fichero PRINCIPAL.tex es el que compilaremos para generar el pdf. Mediante órdenes <em>include</em> se incorporan a PRINCIPAL.tex el resto de secciones y capítulos (otros ficheros .tex) que formarían la tesis.</p>
<p>La normativa obliga a que este documento tenga algunas partes de obligada inclusión. Básicamente la tesis la conforman los siguientes apartados:</p>
<ul>
<li>1portada.tex ( portada con logos en ciertas posiciones, título, autor, director…)</li>
<li>2certificado-extra.tex (certificado que exige el departamento)</li>
<li>2certificado.tex (certificado que ponemos en el CSIC, con membrete)</li>
<li>3financiacion.tex (hoja donde se indican las becas…etc)</li>
<li>4agradecimientos.tex (las hojas de agradecimientos)</li>
<li>5prefacio.tex (donde se explica que la tesis es por artículos y se relacionan los que pasaron la comisión)</li>
<li>6figurascompuestos.tex (hojas con los esquemas de los compuestos)</li>
<li>7abreviaturas.tex (hoja de abreviaturas)</li>
<li>8resumen.tex (un resumen de la tesis)</li>
<li>9toc.tex (el indice general, este fichero no hay que rellenarlo con nuestros datos simplemente es un fichero de configuración para generar automáticamente el índice. Con un <em>include</em> a este fichero en PRINCIPAL.tex indicamos la posición del índice en la tesis)</li>
<li>x1-Introduccion.tex (capítulo con la introducción)</li>
<li>x2-Objetivos.tex (capítulo con los objetivos)</li>
<li>x3-RYD.tex ( primera hoja indicando el comienzo de Resultados y Discusion)</li>
<li>x4cap.tex (primer capítulo de RyD, crear cuantos sean necesarios y hacer un <em>include</em> en PRINCIPAL.tex donde corresponda)</li>
<li>x7-Conclusion.tex (hojas con las conclusiones</li>
<li>x8-Publicaciones-A.tex (las publicaciones que pasen la comisión son un capítulo de la tesis, las otras publicaciones que queramos incluir deben ir en un anexo, ver x9-Publicaciones-B.tex)</li>
<li>x9-Publicaciones-B.tex (anexo con otras publicaciones)</li>
<li>tesis.bib (este fichero contiene las referencias en formato bibtex, recomiendo JabRef como base de datos para referencias en bibtex)</li>
</ul>
<p>Una vez seleccionado PRINCIPAL.tex como documento maestro en kile, generamos el pdf. Si todo fue bien instalado se debería de producir un pdf de unas 60 páginas donde he dejado algunas figuras, una tabla y citas en el texto a modo de ejemplo. Ya sólo queda ir rellenando cada fichero .tex con tu material y una vez compilado obtener un .pdf con la tesis.</p>
<p>La inclusión de los artículos en la tesis merece un inciso especial. Lo más fácil sería una vez obtenido el pdf de la tesis ir anexando en ese mismo pdf los ficheros pdf que corresponden a los artículos, pero esto rompería la paginación, cabeceras, pies de página etc. Un método más apropiado para incluirlos en el documento fue deshacer cada pdf con un artículo en sus hojas por separado también en formato .pdf. (recomiendo el paquete pdftk para hacer esto). De esta manera, incluiremos cada hoja de los artículos una a una como si fueran figuras con la orden correspondiente (ver x9-Publicaciones-B.tex por ejemplo) He dejado la primero página de alguno de los artículos para que se entienda el proceso. Cada hoja de cada artículo debe ser guardada en el lugar correspondiente dentro de la carpeta <em>figuras</em>.</p>
LATEX - plantilla para currículum normalizado del MICINN2010-05-30T18:05:56+00:00https://www.emiliojuarez.es/2010/05/30/plantilla-latex-para-JdC<p><em>Actualización 7 Oct 2015: no uses esta plantilla para presentar un CV en alguna convocatoria oficial. En su lugar crea un CV normalizado usando <a href="cvn.fecyt.es">la aplicación CVN de FECYT</a></em></p>
<p>Esta plantilla es una modificacion para obtener una plantilla de CV (en inglés) para solicitar la beca Juan de la Cierva (2010).</p>
<p>Los ficheros originales para hacer este CV normalizado del ministerio son de Juan Luis Varona (ver fichero leeme.txt para más información).</p>
<p>Los ficheros cvEnJdC.cls y cv_normalizado_english.tex son una modificación ligera y sucia de curriCICT2000.cls para adaptar el CV a la convocatoria Juan de la Cierva 2010. En concreto se ha adaptado para presentar el CV en inglés, se ha añadido el logotipo de MICINN para obtener un pdf lo más fiel posible al original, también se han modificado algunas macros del fichero .cls. y la fuente que se usa para rellenar los campos.</p>
<p>Para crear tu cv primero asegúrate de que la plantilla compila bien en tu sistema. Luego sigue las instrucciones del fichero .tex.</p>
<p><a href="https://docs.google.com/open?id=0BwtC68TRVCNDdGdDYl9xazNyQ3M">Bajar plantilla cvEnJdC.</a></p>
Cobaltabisdicarbollide rotamers2010-01-10T14:52:00+00:00https://www.emiliojuarez.es/2010/01/10/rotamers-cobaltabisdicarbollide<h3 id="rotámeros-transoid-gauche-cisoid-del-anión-cobaltabisdicarballuro">Rotámeros transoid-gauche-cisoid del anión cobaltabisdicarballuro</h3>
<p>Cálculos realizados con ADF 2007. BP86/TZ2P(+)<br /></p>
<table>
<thead>
<tr>
<th style="text-align: center"><img src="/imgs/animacion1.gif" alt="" /></th>
</tr>
</thead>
<tbody>
<tr>
<td style="text-align: center"><em>Momento dipolar dependiente de la rotación relativa de los ligandos dicarballuro</em></td>
</tr>
</tbody>
</table>
<table>
<thead>
<tr>
<th style="text-align: center"><img src="/imgs/levels.jpg" alt="" /></th>
</tr>
</thead>
<tbody>
<tr>
<td style="text-align: center"><em>Niveles de energía</em></td>
</tr>
</tbody>
</table>
<table>
<thead>
<tr>
<th style="text-align: center"><img src="/imgs/homo.jpg" alt="" /></th>
</tr>
</thead>
<tbody>
<tr>
<td style="text-align: center"><em>Orbital molecular HOMO para el rotámero cisoide</em></td>
</tr>
</tbody>
</table>
<table>
<thead>
<tr>
<th style="text-align: center"><img src="/imgs/pes1.jpg" alt="" /></th>
</tr>
</thead>
<tbody>
<tr>
<td style="text-align: center"><em>Mapeado del potencial electrostático para el rotámero cisoide</em></td>
</tr>
</tbody>
</table>
<h3 id="poster-presentado-en-el-13th-international-meeting-in-boron-chemistry-imeboron-13">Poster presentado en el 13<sup>th</sup> International Meeting in Boron Chemistry (Imeboron 13)</h3>
<table>
<thead>
<tr>
<th style="text-align: center"><img src="/imgs/012751.556657679.png" alt="" /></th>
</tr>
</thead>
<tbody>
<tr>
<td style="text-align: center"><em>Solid State Interactions between Tetramethylammonium and Cobaltabisdicarbollide. Experimental and Computational Studies</em></td>
</tr>
<tr>
<td style="text-align: center"><em>E. J. Juárez-Pérez, R. Núñez, C. Viñas, F. Teixidor, R. Sillanpää, R. Kivekäs</em></td>
</tr>
</tbody>
</table>
<p>Descárgalo en .pdf <a href="https://drive.google.com/file/d/10mG47EVHDvLxbAChsKImbn_pfHbFSkJo/view?usp=sharing">aquí</a>.</p>
CLI - Generación de tarjeta de acreditación para congresos2009-07-06T17:44:21+00:00https://www.emiliojuarez.es/2009/07/06/generacion-de-tarjetas-personalizadas-para<p>En el post anterior se vió como se extraía la información necesaria de documentos .doc. El siguiente script sirve para automatizar la generación de las tarjetas de identificación (acreditaciones) de los participantes del congreso.</p>
<p>Situacion: Se necesitan imprimir unas 300 tarjetas con el nombre, organización y pais para los participantes de un congreso, acompañantes, y staff… unas 300 acreditaciones aproximadamente.</p>
<p>Este <em>script</em> requiere el paquete <em>imagemagick</em>. Pide de entrada un archivo .csv (o texto plano) con los siguientes campos separados por comas:PAIS,APELLIDOS,NOMBRE,ORGANIZACION y el modelo de plantilla de acreditación por ejemplo acreditación de “staff”, “participante” o “acompañante” etc.</p>
<p>El resultado es una carpeta llena de ficheros .png de tamaño folio con acreditaciones “cara” y “reverso” idénticas listas para imprimir.</p>
<figure class="highlight"><pre><code class="language-bash" data-lang="bash"><span class="c">#!/bin/bash</span>
<span class="c">#</span>
<span class="c">#</span>
<span class="c"># Anyone may run this program. Modification and Distribution of this program are licensed by the author subject to the terms of the Gnu Lesser General Public License.</span>
<span class="c"># You can find the license text here: http://www.gnu.org/licenses/lgpl.html</span>
<span class="c"># Lee el fichero $INPUT que es un csv separado por comas con</span>
<span class="c"># Pais, Nombre y Apellidos y crea las acreditaciones basadas</span>
<span class="c"># en la plantilla</span>
<span class="nb">echo</span> <span class="s2">"fichero de lectura?"</span>
<span class="nb">read </span>INPUT
<span class="nb">echo</span> <span class="s2">"tipo de acreditación:"</span>
<span class="nb">echo</span> <span class="s2">"acomp,staff,part?"</span>
<span class="nb">read </span>ACRED
<span class="c"># inicialización de variables.</span>
<span class="nv">FONT</span><span class="o">=</span>../fuentes/VAGROUN.TTF
<span class="nv">COLOR1</span><span class="o">=</span><span class="s1">'rgb(49,77,99)'</span>
<span class="nv">COLOR2</span><span class="o">=</span><span class="s1">'rgb(253,114,23)'</span>
<span class="nv">TARJETAS</span><span class="o">=</span><span class="si">$(</span><span class="nb">wc</span> <span class="nt">-l</span> < <span class="nv">$INPUT</span><span class="si">)</span>
<span class="nv">FOLIOS</span><span class="o">=</span><span class="k">$((</span> <span class="nv">$TARJETAS</span><span class="o">/</span><span class="m">3</span> <span class="o">+</span> <span class="m">1</span><span class="k">))</span>
<span class="c">#</span>
<span class="nb">echo</span> <span class="nv">$FOLIOS</span>
<span class="c"># crea carpeta donde van a ir todas las acreditaciones</span>
<span class="nb">mkdir </span>folios-<span class="nv">$INPUT</span>
<span class="nb">sed</span> <span class="s1">'s/ ,/,/g'</span> <span class="nv">$INPUT</span> | <span class="nb">sed</span> <span class="s1">'s/, /,/g'</span> | <span class="nb">sed</span> <span class="s2">"s/'/</span><span class="se">\\\'</span><span class="s2">/g"</span> | <span class="nb">sed</span> <span class="s1">'s/,/, /g'</span> <span class="o">></span> lista
<span class="nb">mv </span>lista folios-<span class="nv">$INPUT</span>
<span class="c">#</span>
<span class="c"># crea los folios de las acreditaciones, 3 para cada uno.</span>
<span class="nv">NFOLIOS</span><span class="o">=</span>1
<span class="k">while</span> <span class="o">[</span> <span class="nv">$NFOLIOS</span> <span class="nt">-le</span> <span class="nv">$FOLIOS</span> <span class="o">]</span><span class="p">;</span> <span class="k">do
</span><span class="nb">cp</span> <span class="nv">$ACRED</span>.png folios-<span class="nv">$INPUT</span>/<span class="nv">$NFOLIOS</span>.png
<span class="nb">let </span><span class="nv">NFOLIOS</span><span class="o">=</span><span class="nv">$NFOLIOS</span>+1
<span class="k">done
</span><span class="nb">cd </span>folios-<span class="nv">$INPUT</span>
<span class="c">#</span>
<span class="c">#</span>
<span class="c">#</span>
<span class="nv">LIMIT</span><span class="o">=</span><span class="nv">$FOLIOS</span>
<span class="k">for</span> <span class="o">((</span><span class="nv">NFOLIOS</span><span class="o">=</span>1<span class="p">;</span> NFOLIOS <<span class="o">=</span> LIMIT <span class="p">;</span> NFOLIOS++<span class="o">))</span>
<span class="k">do</span>
<span class="c">#nombre y apellidos $3$2</span>
convert <span class="nv">$NFOLIOS</span>.png <span class="nt">-fill</span> <span class="nv">$COLOR1</span> <span class="nt">-font</span> <span class="nv">$FONT</span> <span class="nt">-pointsize</span> 94 <span class="nt">-draw</span> <span class="s2">"text 80,847 '</span><span class="si">$(</span><span class="nb">awk</span> <span class="nt">-F</span>, <span class="s1">'NR=='</span>3<span class="k">*</span><span class="nv">$NFOLIOS</span><span class="nt">-2</span><span class="s1">' {print($3 $2)}'</span> lista<span class="si">)</span><span class="s2">'"</span><span class="se">\</span>
<span class="s2">"text 1290,847 '</span><span class="si">$(</span><span class="nb">awk</span> <span class="nt">-F</span>, <span class="s1">'NR=='</span>3<span class="k">*</span><span class="nv">$NFOLIOS</span><span class="nt">-2</span><span class="s1">' {print($3 $2)}'</span> lista<span class="si">)</span><span class="s2">'"</span><span class="se">\</span>
<span class="s2">"text 80,1763 '</span><span class="si">$(</span><span class="nb">awk</span> <span class="nt">-F</span>, <span class="s1">'NR=='</span>3<span class="k">*</span><span class="nv">$NFOLIOS</span><span class="nt">-1</span><span class="s1">' {print($3 $2)}'</span> lista<span class="si">)</span><span class="s2">'"</span><span class="se">\</span>
<span class="s2">"text 1290,1763 '</span><span class="si">$(</span><span class="nb">awk</span> <span class="nt">-F</span>, <span class="s1">'NR=='</span>3<span class="k">*</span><span class="nv">$NFOLIOS</span><span class="nt">-1</span><span class="s1">' {print($3 $2)}'</span> lista<span class="si">)</span><span class="s2">'"</span><span class="se">\</span>
<span class="s2">"text 80,2678 '</span><span class="si">$(</span><span class="nb">awk</span> <span class="nt">-F</span>, <span class="s1">'NR=='</span>3<span class="k">*</span><span class="nv">$NFOLIOS</span><span class="s1">' {print($3 $2)}'</span> lista<span class="si">)</span><span class="s2">'"</span><span class="se">\</span>
<span class="s2">"text 1290,2678 '</span><span class="si">$(</span><span class="nb">awk</span> <span class="nt">-F</span>, <span class="s1">'NR=='</span>3<span class="k">*</span><span class="nv">$NFOLIOS</span><span class="s1">' {print($3 $2)}'</span> lista<span class="si">)</span><span class="s2">'"</span> <span class="nv">$NFOLIOS</span>.png
<span class="c">#pais $1</span>
convert <span class="nv">$NFOLIOS</span>.png <span class="nt">-fill</span> <span class="nv">$COLOR1</span> <span class="nt">-font</span> <span class="nv">$FONT</span> <span class="nt">-pointsize</span> 94 <span class="nt">-draw</span> <span class="s2">"text 94,1076 '</span><span class="si">$(</span><span class="nb">awk</span> <span class="nt">-F</span>, <span class="s1">'NR=='</span>3<span class="k">*</span><span class="nv">$NFOLIOS</span><span class="nt">-2</span><span class="s1">' {print$1}'</span> lista<span class="si">)</span><span class="s2">'"</span><span class="se">\</span>
<span class="s2">"text 1304,1076 '</span><span class="si">$(</span><span class="nb">awk</span> <span class="nt">-F</span>, <span class="s1">'NR=='</span>3<span class="k">*</span><span class="nv">$NFOLIOS</span><span class="nt">-2</span><span class="s1">' {print$1}'</span> lista<span class="si">)</span><span class="s2">'"</span><span class="se">\</span>
<span class="s2">"text 94,1992 '</span><span class="si">$(</span><span class="nb">awk</span> <span class="nt">-F</span>, <span class="s1">'NR=='</span>3<span class="k">*</span><span class="nv">$NFOLIOS</span><span class="nt">-1</span><span class="s1">' {print$1}'</span> lista<span class="si">)</span><span class="s2">'"</span><span class="se">\</span>
<span class="s2">"text 1304,1992 '</span><span class="si">$(</span><span class="nb">awk</span> <span class="nt">-F</span>, <span class="s1">'NR=='</span>3<span class="k">*</span><span class="nv">$NFOLIOS</span><span class="nt">-1</span><span class="s1">' {print$1}'</span> lista<span class="si">)</span><span class="s2">'"</span><span class="se">\</span>
<span class="s2">"text 94,2908 '</span><span class="si">$(</span><span class="nb">awk</span> <span class="nt">-F</span>, <span class="s1">'NR=='</span>3<span class="k">*</span><span class="nv">$NFOLIOS</span><span class="s1">' {print$1}'</span> lista<span class="si">)</span><span class="s2">'"</span><span class="se">\</span>
<span class="s2">"text 1304,2908 '</span><span class="si">$(</span><span class="nb">awk</span> <span class="nt">-F</span>, <span class="s1">'NR=='</span>3<span class="k">*</span><span class="nv">$NFOLIOS</span><span class="s1">' {print$1}'</span> lista<span class="si">)</span><span class="s2">'"</span> <span class="nv">$NFOLIOS</span>.png
<span class="c">#organización $1</span>
convert <span class="nv">$NFOLIOS</span>.png <span class="nt">-fill</span> <span class="nv">$COLOR2</span> <span class="nt">-font</span> <span class="nv">$FONT</span> <span class="nt">-pointsize</span> 44 <span class="nt">-draw</span> <span class="s2">"text 90,958 '</span><span class="si">$(</span><span class="nb">awk</span> <span class="nt">-F</span>, <span class="s1">'NR=='</span>3<span class="k">*</span><span class="nv">$NFOLIOS</span><span class="nt">-2</span><span class="s1">' {print$4}'</span> lista<span class="si">)</span><span class="s2">'"</span><span class="se">\</span>
<span class="s2">"text 1300,958 '</span><span class="si">$(</span><span class="nb">awk</span> <span class="nt">-F</span>, <span class="s1">'NR=='</span>3<span class="k">*</span><span class="nv">$NFOLIOS</span><span class="nt">-2</span><span class="s1">' {print$4}'</span> lista<span class="si">)</span><span class="s2">'"</span><span class="se">\</span>
<span class="s2">"text 90,1874 '</span><span class="si">$(</span><span class="nb">awk</span> <span class="nt">-F</span>, <span class="s1">'NR=='</span>3<span class="k">*</span><span class="nv">$NFOLIOS</span><span class="nt">-1</span><span class="s1">' {print$4}'</span> lista<span class="si">)</span><span class="s2">'"</span><span class="se">\</span>
<span class="s2">"text 1300,1874 '</span><span class="si">$(</span><span class="nb">awk</span> <span class="nt">-F</span>, <span class="s1">'NR=='</span>3<span class="k">*</span><span class="nv">$NFOLIOS</span><span class="nt">-1</span><span class="s1">' {print$4}'</span> lista<span class="si">)</span><span class="s2">'"</span><span class="se">\</span>
<span class="s2">"text 90,2790 '</span><span class="si">$(</span><span class="nb">awk</span> <span class="nt">-F</span>, <span class="s1">'NR=='</span>3<span class="k">*</span><span class="nv">$NFOLIOS</span><span class="s1">' {print$4}'</span> lista<span class="si">)</span><span class="s2">'"</span><span class="se">\</span>
<span class="s2">"text 1300,2790 '</span><span class="si">$(</span><span class="nb">awk</span> <span class="nt">-F</span>, <span class="s1">'NR=='</span>3<span class="k">*</span><span class="nv">$NFOLIOS</span><span class="s1">' {print$4}'</span> lista<span class="si">)</span><span class="s2">'"</span> <span class="nv">$NFOLIOS</span>.png
<span class="nb">echo</span> <span class="s2">"numero de folio=</span><span class="nv">$NFOLIOS</span><span class="s2">"</span>
<span class="k">done</span>
<span class="c">#rm -f /home/ejjuarez/DOCUMENTACION-LINUX/MY-macros-scripts/acreditaciones-imeboron/folios/$INPUT</span>
<span class="c">#</span>
<span class="c">#</span>
<span class="c">#</span>
<span class="c">#</span>
</code></pre></figure>
<p>En la figura de abajo se puede ver el resultado, las dimensiones son aproximadamente 8x10 cm:</p>
<table>
<thead>
<tr>
<th style="text-align: center"><img src="/imgs/8273bd80addfd7eb5e61d3773f4912ce_26935c12_540.jpg" alt="" /></th>
</tr>
</thead>
<tbody>
<tr>
<td style="text-align: center"><em>Ejemplo de acreditación generada para el IMEBORON XIII</em></td>
</tr>
</tbody>
</table>
<p><em>Actualización 7 Dec 2017: con modificaciones triviales a este script se puede automatizar la generación de certificados</em></p>
<table>
<thead>
<tr>
<th style="text-align: center"><img src="/imgs/certificate-ejjp.jpg" alt="" /></th>
</tr>
</thead>
<tbody>
<tr>
<td style="text-align: center"><em>Ejemplo de certificado generado para el ISEST2018</em></td>
</tr>
</tbody>
</table>
CLI - Extracción de datos de ficheros formulario word2009-07-06T17:44:21+00:00https://www.emiliojuarez.es/2009/07/06/extraccion-de-datos-de-ficheros-doc<p>Este script se utilizó en un caso real para automatizar la extracción de información de archivos .doc usados a modo de formulario.</p>
<p>El caso real son unos 200 ficheros .doc tipo abstracts para un congreso. Cada uno de ellos consistía de una sola hoja con Título del poster/conferencia, Autores, Fotografía del autor principal, resumen y referencias. Con los datos extraidos se crearon hojas de cálculo o CSVs para facilitar la creación de listados por paises, direcciones de correo, instituciones, etc.</p>
<p>El formato .doc no es amigo de la línea de comandos y previo a todo procesado, los ficheros .doc se convirtieron a texto plano .txt usando la macro de Danny Brewer para convertir en <em>batch</em> documentos de un formato a otro.</p>
<p><em>Actualización 7 Oct 2018: posiblemente el paquete pandoc sea una buena alternativa a esta macro</em></p>
<p>Si el formulario se rellenó siguiendo las instrucciones, el archivo .txt contendría unas determinadas líneas con la información bien localizada. El siguiente paso es aplicarle el <em>script</em> detallado más abajo para extraer los datos que necesitamos de esos 200 ficheros de tipo txt. Mucha gente tiene problemas para seguir unas instrucciones paso a paso, quizás porque dichas instrucciones son ambiguas o quizás gusta de romper las normas cuando esto no tiene realmente consecuencias sin descartar que simplemente dicha persona sea un poco faltusca. Aproximadamente el 25 % de los formularios recibidos necesitaron de alguna correción manual.</p>
<p>El script usa <em>sed</em>, <em>awk</em>, <em>head</em>, <em>tail</em>,… comandos estándar en distribuciones GNU-linux, y está dividido en cuatro partes:</p>
<ol>
<li>La primera parte crea el archivo TITLES.CSV que da correspondencia entre títulos y un numero identificativo que queda grabado en el fichero <em>lista</em>.</li>
<li>La segunda parte crea AUTHORS.CSV y en este caso da correspondencia entre autores y el número de abstract de <em>lista</em>.</li>
<li>La tercera parte es la más difícil. Extrae uno a uno todos los autores y le da correspondencia con el abstract que presentan. La dificultad reside en el número de autores variable para cada abstract y su composición que puede ser Nombre + 2 apellidos o +1 apellido, 2 nombres un apellido, 2 nombres + 2 apellidos etc. El script 3 recoge casi toda la casuística pero contra los John Smith III Jr., el nexo “der” o los apellidos de alto abolengo unidos por “de”, el script fallará miserablemente. Se recomienda no enmendar este error manualmente o incluso empeorarlo, si es posible, con algún juego de palabras. La función de este tercer script es generar el fichero INDEX.CSV con filas de Apellido, Nombre de tal forma que contiene todos los autores y todos los abstracts correspondientes en los que Apellido, Nombre aparece como autor.</li>
<li>La cuarta parte del script relaciona autores y títulos.</li>
</ol>
<figure class="highlight"><pre><code class="language-bash" data-lang="bash"><span class="c">#!/bin/bash</span>
<span class="c"># Script para el ImeboronXIII que extrae la informacion de los "Abstracts" en</span>
<span class="c"># formato .doc y crea listados .csv's mucho más útiles ;)</span>
<span class="c"># Este script come archivos de texto plano, por ejemplo tipo .txt. Para convertir en batch los .doc en </span>
<span class="c"># ficheros .txt se puede utilizar la macro de</span>
<span class="c"># Danny Brewer(2003) modified by Dan Horwood, 05/2006, to support new OpenDocument files.. All rights reserved.</span>
<span class="c"># </span>
<span class="c"># Anyone may run this program. Modification and Distribution of this program are licensed by the author subject to the terms of the Gnu Lesser General Public License.</span>
<span class="c"># You can find the license text here: http://www.gnu.org/licenses/lgpl.html</span>
<span class="c">#</span>
<span class="c">#</span>
<span class="c"># Renombra todos los archivos .txt quitando espacios.</span>
rename <span class="s1">'s/ //g'</span> <span class="k">*</span>txt
<span class="c">#</span>
<span class="c">#...............script1.........................</span>
<span class="c">#</span>
<span class="c">#</span>
<span class="c">#se crea el archivo "lista" y se obliga a introducir el número de archivos que hay.</span>
<span class="nv">ARCHIVOS</span><span class="o">=</span><span class="sb">`</span><span class="nb">ls</span> <span class="k">*</span>txt <span class="nt">-1</span> <span class="o">></span> lista<span class="sb">`</span>
<span class="nb">nl </span>lista
<span class="nb">echo</span> <span class="s2">"numero de archivos?"</span>
<span class="nb">read </span>NUMARCHIVOS
<span class="c">#</span>
<span class="c"># rutina para la creacion de correspondencia entre numero de poster/presentacion..etc y su título</span>
<span class="nv">NUM</span><span class="o">=</span>1
<span class="nb">rm</span> <span class="nt">-f</span> TITLES.csv
<span class="k">while</span> <span class="o">[</span> <span class="nv">$NUM</span> <span class="nt">-le</span> <span class="nv">$NUMARCHIVOS</span> <span class="o">]</span><span class="p">;</span> <span class="k">do
</span><span class="nv">ARCHIVOTXT</span><span class="o">=</span><span class="sb">`</span><span class="nb">head</span> -<span class="nv">$NUM</span> lista | <span class="nb">tail</span> <span class="nt">-1</span><span class="sb">`</span>
<span class="nv">TITLE</span><span class="o">=</span><span class="sb">`</span><span class="nb">head</span> <span class="nt">-1</span> <span class="nv">$ARCHIVOTXT</span> | <span class="nb">tail</span> <span class="nt">-1</span><span class="sb">`</span>
<span class="nb">echo</span> <span class="s2">"P"</span><span class="nv">$NUM</span><span class="s2">"% "</span><span class="nv">$TITLE</span> <span class="o">>></span> TITLES.csv
<span class="nb">let </span><span class="nv">NUM</span><span class="o">=</span><span class="nv">$NUM</span>+1
<span class="k">done</span>
<span class="c">#</span>
<span class="c">#...............script2.........................</span>
<span class="c">#</span>
<span class="c">#</span>
<span class="c"># rutina para la creacion de correspondencia entre numero de poster/presentacion..etc y sus autores.</span>
<span class="nv">NUM</span><span class="o">=</span>1
<span class="nb">rm</span> <span class="nt">-f</span> AUTHORS.csv
<span class="nb">rm</span> <span class="nt">-f</span> O-names.csv
<span class="c">#</span>
<span class="k">while</span> <span class="o">[</span> <span class="nv">$NUM</span> <span class="nt">-le</span> <span class="nv">$NUMARCHIVOS</span> <span class="o">]</span><span class="p">;</span> <span class="k">do
</span><span class="nv">ARCHIVOTXT</span><span class="o">=</span><span class="sb">`</span><span class="nb">head</span> -<span class="nv">$NUM</span> lista | <span class="nb">tail</span> <span class="nt">-1</span><span class="sb">`</span>
<span class="nv">NAMES</span><span class="o">=</span><span class="sb">`</span><span class="nb">head</span> <span class="nt">-3</span> <span class="nv">$ARCHIVOTXT</span> | <span class="nb">tail</span> <span class="nt">-1</span><span class="sb">`</span>
<span class="c">#</span>
<span class="nb">echo</span> <span class="s2">"P"</span><span class="nv">$NUM</span><span class="s2">"@ "</span><span class="nv">$NAMES</span> <span class="o">>></span> O-names.csv
<span class="nb">let </span><span class="nv">NUM</span><span class="o">=</span><span class="nv">$NUM</span>+1
<span class="k">done</span>
<span class="c">#</span>
<span class="c"># Quitamos con sed el típico 'and' del último y penúltimo autor. Cambiamos comas por %. Añadimos % al final de linea</span>
<span class="c"># y quitamos puntos.</span>
<span class="c">#</span>
<span class="nb">sed</span> <span class="s1">'s/ and /% /g'</span> O-names.csv <span class="o">></span> 1-names.csv
<span class="nb">sed</span> <span class="s1">'s/, /% /g'</span> 1-names.csv <span class="o">></span> 2-names.csv
<span class="nb">sed</span> <span class="s1">'s/$/%/g'</span> 2-names.csv <span class="o">></span> 3-names.csv
<span class="nb">sed</span> <span class="s1">'s/\.//g'</span> 3-names.csv | <span class="nb">sed</span> <span class="s1">'s/,//g'</span> | <span class="nb">sed</span> <span class="s1">'s/ % /% /g'</span> <span class="o">></span> 4-names.csv
<span class="c">#Falta añadir un sed que ponga puntos en las abreviaturas de los segundos nombres.</span>
<span class="nb">rm </span>O-names.csv
<span class="nb">rm </span>1-names.csv
<span class="nb">rm </span>2-names.csv
<span class="nb">rm </span>3-names.csv
<span class="nb">mv </span>4-names.csv AUTHORS.csv
<span class="c">#</span>
<span class="c">#</span>
<span class="c">#...............script3.........................</span>
<span class="c">#</span>
<span class="c">#</span>
<span class="c"># </span>
<span class="c"># el awk: la joya.</span>
<span class="nb">rm</span> <span class="nt">-f</span> INDEX.csv
<span class="nb">awk</span> <span class="s1">'{ for (i = NF; i > 2; i--)
if ($i ~ /%/ && $(i-2) !~ /%/ && $(i-2) !~ /@/) print($1" "$i", "$(i-2)" "$(i-1))}
{ for (i = NF; i > 2; i--)
if ($i ~ /%/ && $(i-2) !~ /%/ && $(i-2) ~ /@/) print($1" "$i", "$(i-1))}
{ for (i = NF; i > 2; i--)
if ($i ~ /%/ && $(i-2) ~ /%/) print($1" "$i", "$(i-1)) }'</span> AUTHORS.csv | <span class="nb">sed</span> <span class="s1">'s/@/,/g'</span> | <span class="nb">sed</span> <span class="s1">'s/%//g'</span> <span class="o">></span> INDEX.csv
<span class="c">#</span>
<span class="c">#</span>
<span class="c">#...............script4.........................</span>
<span class="c">#</span>
<span class="c">#</span>
<span class="c"># </span>
<span class="c"># union de Titles y Authors para dar un csv sin número</span>
<span class="nb">paste</span> <span class="nt">--delimiters</span><span class="o">=</span><span class="s2">"%"</span> TITLES.csv AUTHORS.csv | <span class="nb">sed</span> <span class="s1">'s/@/%/g'</span> <span class="o">></span> TA.csv
</code></pre></figure>
Polyanionic Carbosilane and Carbosiloxane Metallodendrimers2009-02-16T14:52:00+00:00https://www.emiliojuarez.es/2009/02/16/polyanionic-carbosilane-and-carbosiloxane<h3 id="article-polyanionic-carbosilane-and-carbosiloxane-metallodendrimers-based-on-cobaltabisdicarbollide-derivatives">Article: <a href="http://dx.doi.org/10.1016/j.jorganchem.2008.12.022">Polyanionic Carbosilane and Carbosiloxane Metallodendrimers Based on Cobaltabisdicarbollide Derivatives</a></h3>
<p>Carbosilane and carbosiloxane metallodendrimers that contain one, four, and eight peripheral cobaltabisdicarbollide derivatives have been synthesized using regiospecific hydrosilylation of vinyl-terminated dendrimers with Cs[1,1′-μ-SiMeH-3,3′-Co(1,2-C<sub>2</sub>B<sub>9</sub>H<sub>10</sub>)<sub>2</sub>]</p>
<table>
<thead>
<tr>
<th style="text-align: center"><img src="/imgs/m1lnzvG5i71rsb0g7o2_540.png" alt="" /></th>
</tr>
</thead>
<tbody>
<tr>
<td style="text-align: center"><em>3rd Generation Carbosilane Metallodendrimer</em></td>
</tr>
</tbody>
</table>
<table>
<thead>
<tr>
<th style="text-align: center"><img src="/imgs/m1lnzvG5i71rsb0g7o1_640.png" alt="" /></th>
</tr>
</thead>
<tbody>
<tr>
<td style="text-align: center"><em>1st Generation Carbosiloxane Metallodendrimer</em></td>
</tr>
</tbody>
</table>
<h4 id="notes">Notes:</h4>
<ol>
<li>Skeletal ciclocarbosiloxane/carbosilane dendrimers is geometry optimized with PM6 semiempirical method <a href="http://openmopac.net/index.html">Mopac2007</a>.</li>
<li>Cobalbisdicarbollide anions are apart optimized with DFT methods B3LYP/6-311G(d,p) <a href="http://www.gaussian.com/">Gaussian03</a></li>
<li>Povray file is generated with <a href="http://gabedit.sourceforge.net/home.html">Gabedit</a></li>
</ol>
Utilidades - Calculadora de pesos moleculares2009-02-16T08:35:10+00:00https://www.emiliojuarez.es/2009/02/16/utilidades2<p>Fuente original del código java de esta calculadora: <a href="http://www.humboldt1.com/%7Emedusa/page/molecalc/">aquí</a></p>
<p>Pesos atómicos usados: Pure Appl. Chem., 78, 2051-2066 (2006)</p>
<p>ejemplo: Cu(CH2H3O2)2H2O</p>
<script language="javascript">
// Masses come from http://www.chem.qmul.ac.uk/iupac/AtWt/
// "based on the 2005 table at Pure Appl. Chem., 78, 2051-2066 (2006) // with 2007 changes to the values for lutetium, molybdenum, nickel, ytterbium and zinc"
// Feel free to keep me updated with new values!
atom=new Array();
atom["H"]= 1.00794;
atom["He"]= 4.002602;
atom["Li"]= 6.941;
atom["Be"]= 9.012182;
atom["B"]= 10.811;
atom["C"]= 12.0107;
atom["N"]= 14.0067;
atom["O"]= 15.9994;
atom["F"]= 18.9984032;
atom["Ne"]= 20.1797;
atom["Na"]= 22.98976928;
atom["Mg"]= 24.305;
atom["Al"]= 26.9815386;
atom["Si"]= 28.0855;
atom["P"]= 30.973762;
atom["S"]= 32.065;
atom["Cl"]= 35.453;
atom["Ar"]= 39.948;
atom["K"]= 39.0983;
atom["Ca"]= 40.078;
atom["Sc"]= 44.955912;
atom["Ti"]= 47.867;
atom["V"]= 50.9415;
atom["Cr"]= 51.9961;
atom["Mn"]= 54.938045;
atom["Fe"]= 55.845;
atom["Co"]= 58.933195;
atom["Ni"]= 58.6934;
atom["Cu"]= 63.546;
atom["Zn"]= 65.38;
atom["Ga"]= 69.723;
atom["Ge"]= 72.64;
atom["As"]= 74.9216;
atom["Se"]= 78.96;
atom["Br"]= 79.904;
atom["Kr"]= 83.798;
atom["Rb"]= 85.4678;
atom["Sr"]= 87.62;
atom["Y"]= 88.90585;
atom["Zr"]= 91.224;
atom["Nb"]= 92.90638;
atom["Mo"]= 95.96;
atom["Tc"]= 98;
atom["Ru"]= 101.07;
atom["Rh"]= 102.9055;
atom["Pd"]= 106.42;
atom["Ag"]= 107.8682;
atom["Cd"]= 112.411;
atom["In"]= 114.818;
atom["Sn"]= 118.71;
atom["Sb"]= 121.76;
atom["Te"]= 127.6;
atom["I"]= 126.90447;
atom["Xe"]= 131.293;
atom["Cs"]= 132.9054519;
atom["Ba"]= 137.327;
atom["La"]= 138.90547;
atom["Ce"]= 140.116;
atom["Pr"]= 140.90765;
atom["Nd"]= 144.242;
atom["Pm"]= 145;
atom["Sm"]= 150.36;
atom["Eu"]= 151.964;
atom["Gd"]= 157.25;
atom["Tb"]= 158.92535;
atom["Dy"]= 162.5;
atom["Ho"]= 164.93032;
atom["Er"]= 167.259;
atom["Tm"]= 168.93421;
atom["Yb"]= 173.054;
atom["Lu"]= 174.9668;
atom["Hf"]= 178.49;
atom["Ta"]= 180.94788;
atom["W"]= 183.84;
atom["Re"]= 186.207;
atom["Os"]= 190.23;
atom["Ir"]= 192.217;
atom["Pt"]= 195.084;
atom["Au"]= 196.966569;
atom["Hg"]= 200.59;
atom["Tl"]= 204.3833;
atom["Pb"]= 207.2;
atom["Bi"]= 208.9804;
atom["Po"]= 209;
atom["At"]= 210;
atom["Rn"]= 222;
atom["Fr"]= 223;
atom["Ra"]= 226;
atom["Ac"]= 227;
atom["Th"]= 232.03806;
atom["Pa"]= 231.03588;
atom["U"]= 238.02891;
atom["Np"]= 237;
atom["Pu"]= 244;
atom["Am"]= 243;
atom["Cm"]= 247;
atom["Bk"]= 247;
atom["Cf"]= 251;
atom["Es"]= 252;
atom["Fm"]= 257;
atom["Md"]= 258;
atom["No"]= 259;
atom["Lr"]= 262;
atom["Rf"]= 267;
atom["Db"]= 268;
atom["Sg"]= 271;
atom["Bh"]= 272;
atom["Hs"]= 270;
atom["Mt"]= 276;
atom["Ds"]= 281;
atom["Rg"]= 280;
atom["Uub"]= 285;
atom["Uut"]= 284;
atom["Uuq"]= 289;
atom["Uup"]= 288;
atom["Uuh"]= 293;
atom["Uuo"]= 294;
uppercase="ABCDEFGHIJKLMNOPQRSTUVWXYZ";
lowercase="abcdefghijklmnopqrstuvwxyz";
number="0123456789.";
function calculate(formula) {
percision=document.forms[0].elements[1].value;
total=new Array(); level=0; total[0]=0; i=0; mass=0; name='';
elmass=new Array();
for (i=0; i<elmass.length;i++) {
elmass[i]=null;
}
elmass[0]=new Array();
for (i=0; i<elmass[0].length;i++) {
elmass[0][i]=0;
} i=0;
while (formula.charAt(i)!="") {
if ((uppercase+lowercase+number+"()").indexOf(formula.charAt(i))==-1) i++;
while (formula.charAt(i)=="(") {
level++;
i++;
total[level]=0;
elmass[level]=new Array();
for (h=0; i<elmass[level].length;h++) {
elmass[level][i]=0;
} }
if (formula.charAt(i)==")") {
mass=total[level];
name='';
level--;
}
else if (uppercase.indexOf(formula.charAt(i))!=-1) {
name=formula.charAt(i);
while (lowercase.indexOf(formula.charAt(i+1))!=-1 && formula.charAt(i+1)!="") name+=formula.charAt(++i);
mass=atom[name];
// massStr=mass+"";
// if (massStr.indexOf(".")!=-1)
// masspercis=(massStr.substring(massStr.indexOf(".")+1,massStr.length)).length;
// else // masspercis=0;
// percision=(percision==8 || percision>masspercis)?masspercis:percision;
}
var amount="";
while (number.indexOf(formula.charAt(i+1))!=-1 && formula.charAt(i+1)!="") amount+=formula.charAt(++i);
if (amount=="") amount="1";
total[level]+=mass*parseFloat(amount);
if (name=="") {
for (ele in elmass[level+1]) {
totalnumber=parseFloat(elmass[level+1][ele])*amount
if (elmass[level][ele]==null) elmass[level][ele]=totalnumber;
else
elmass[level][ele]=totalnumber+parseFloat(elmass[level][ele]);
}
}
else {
if (elmass[level][name]==null) elmass[level][name]=amount;
else elmass[level][name]=parseFloat(elmass[level][name])+parseFloat(amount);
}
i++;
}
weight=rounded(total[0],percision);
previous=document.forms[1].elements[0].value;
document.forms[1].elements[0].value=document.forms[0].elements[0].value+":"+newline();
for (ele in elmass[0]) {
eltotal=eval(elmass[0][ele]*atom[ele]);
document.forms[1].elements[0].value+=elmass[0][ele]+" "+ele+" * "+atom[ele]+" = "+rounded(eltotal,percision)+" ("+rounded(eltotal/total[0]*100,percision)+"% of mass)"+newline();
}
document.forms[1].elements[0].value+= "Total:"+weight+" g/mol"+newline();
document.forms[1].elements[0].value+="------------------------------------------------------------"+newline()+previous;
document.forms[0].elements[0].value='';
document.forms[0].elements[0].focus();
}
function newline() {
return (navigator.appName.substring(0,9)=="Microsoft")?'\r':'\n';
}
function rounded(number,init_percision)
{
var rounded=Math.round(number*Math.pow(10,init_percision))/Math.pow(10,init_percision);
var numStr=rounded+"";
var percis=(numStr.substring(numStr.indexOf(".")+1,numStr.length)).length;
if (numStr.indexOf(".")!=-1){
var extrazeros=(init_percision-percis<0)?0:init_percision-percis;
for (var i=0;i<extrazeros;i++){
rounded=rounded+"0";
}
}
return rounded;
}
function printpage() {
printwindow= window.open('','','menubar=yes,toolbar=yes,location=yes,directories=yes,status=yes,scrollbars=yes,resizeable=yes,copyhistory=no');
printwindow.document.clear();
printwindow.document.writeln("<html><head><title>Molecular Weight Results</title></head><body><pre><tt><code><kbd>");
printwindow.document.writeln(document.forms[1].elements[0].value);
printwindow.document.writeln("</kbd></code></tt></pre></body></html>");
printwindow.document.close();
}
</script>
<form action="javascript:" onsubmit="calculate(document.forms[0].elements[0].value)"><input size="35" type="text" /> Decimals?
<input size="2" value="3" type="text" /> <input value="Calculate" onclick="calculate(document.forms[0].elements[0].value)" type="button" />
<input onclick="document.forms[1].elements[0].value=''" value="Clear" type="button" /></form>
<form>
<textarea cols="60" rows="20"></textarea><br />
</form>
Utilidades - Conversión de unidades de energía2009-02-16T08:35:10+00:00https://www.emiliojuarez.es/2009/02/16/utilidades<p>Fuente original del código: <a href="http://www.colby.edu/chemistry/PChem/Hartree.html">aquí</a></p>
<script language="JavaScript">
<!--HIDE FROM OTHER BROWSERS
//DEFINE METHODS
function constants(conv) {
var numE = 7;
conv[0] = 1.000 ;
// eV
conv[1] = 2.7211399E+01 ;
// kJ/mol
conv[2] = 2.6255002E+03 ;
// kcal/mol
conv[3] = conv[2]/4.184 ;
// cm-1
conv[4] = 2.1947463E+05 ;
// V
conv[5] = 2.6255002E+06/96484.6 ;
// K
conv[6] =3.1577709E+05 ;
// Boltzman
conv[7] = -conv[6] ;
return numE;
}
function displayInfo(form,field) {
// find field index
for (var i=0; i<=nfields; i++) {
if ( form.elements[i].name == field ) {
idx = i ;
break;
}
}
// find number of characters in input string for significant figure functions
nchars = form.elements[idx].value.length +1 ;
// calculate the base energy in Hartrees
if ( idx != 7) {
energy = form.elements[idx].value/conv[idx];
} else {
energy = Math.log(form.elements[idx].value)*298.15/conv[idx];
}
// convert to other units
for (var i=0; i<=nfields; i++) {
if ( i != idx ) {
if ( i != 7) {
form.elements[i].value = trunc(energy*conv[i],nchars) ;
} else {
form.elements[i].value = trunc(Math.exp(energy*conv[i]/298.15),4) ;
}
}
}
boltzman()
}
function boltzman() {
// calculate boltzman fractions and voltage for general conditions
var T = document.Boltzman.T.value ;
var gj = document.Boltzman.gj.value ;
var gi = document.Boltzman.gi.value ;
var z= document.Boltzman.z.value ; var r = Math.exp(energy*conv[7]/T)*gj/gi ;
document.Boltzman.flow.value = trunc(1/(r+1)*100.0,3) ;
var fup = trunc(r/(r+1)*100.0,3) ;
if ( fup > 1e-20 ) {
document.Boltzman.fup.value = fup } else {
document.Boltzman.fup.value = 0 }
// Put in diagram poulations
var all = "-oooooooooo" ;
var molecules = Math.floor(r/(r+1)*10.0+0.5) ;
document.Boltzman.up.value = all.substring(0,molecules+1) + "-" ;
document.Boltzman.low.value = all.substring(0,11-molecules) + "-" ;
// Voltage for z != 1
document.Boltzman.V.value = trunc(energy*conv[5]/z,nchars) ;
}
// Significant figure functions
function ord(x) {
return Math.floor(Math.log(Math.abs(x+1e-35))/2.303)
}
// Truncate to n sign. figures
function trunc(x,n) {
return Math.floor(x*Math.pow(10,-ord(x)+n-1)+.5)/Math.pow(10,-ord(x)+n-1)
}
// MAIN variable declarations
var energy = 0.000;
var nchars = 0;
var conv = new Array();
var nfields = constants(conv);
// STOP HIDING FROM OTHER BROWSERS -->
</script>
<h3 id="energy-units-converter">Energy Units Converter</h3>
<p>Enter your energy value in the box with the appropriate units, then
press “tab”
or click outside of the input box.</p>
<p></p>
<form name="Hartree" method="post"><input name="H" value="0" onchange="displayInfo(this.form,this.name);" type="text" />Hartrees<br />
<input name="eV" value="0" onchange="displayInfo(this.form,this.name);" type="text" />eV<br />
<input name="kJ/mol" value="0" onchange="displayInfo(this.form,this.name);" type="text" />kJ/mol<br />
<input name="kcal/mol" value="0" onchange="displayInfo(this.form,this.name);" type="text" />kcal/mol<br />
<input name="cm-1" value="0" onchange="displayInfo(this.form,this.name);" type="text" />cm<sup>-1</sup><br />
<input name="V" value="0" onchange="displayInfo(this.form,this.name);" type="text" />V
for 1e<sup>-</sup> transfer<br />
<input name="K" value="0" onchange="displayInfo(this.form,this.name);" type="text" />K
(equivalent temperature)<br />
<input name="B" value="1" onchange="displayInfo(this.form,this.name);" type="text" />Boltzman
population ratio at 298.15K
</form>