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The Sierra de Zongolica is a biogeographic region with ecosystems and species of nearctic and neotropical affinity in the state of Veracruz, Mexico. However, no studies have been conducted on populations of the red brocket deer (Mazama temama Erxleben 1777) in this region. Such type of studies is essential to propose actions for sustainable management of the species and the habitat by the rural communities. The objective of this study was to describe the populational attributes of M. temama (distribution, population abundance, and patterns of activity) in the Sierra de Zongolica. Information was gathered through interviews, spoor detection and camera trapping from September 2014 to May 2015. To identify the sites where the deer is present, 76 inhabitants of four municipalities of the Sierra de Zongolica were interviewed. In the localities described with presence of the deer, 20 walking trails 300 m long by 1 m wide were identified. Six of the trails were in primary vegetation (1.8 km), 10 in secondary vegetation (3 km), and four in the area of cultivation (1.2 km) where 54 spoors were recorded (45 hoofprints and nine droppings), equivalent to nine signs of deer per km. The population of M. temama was higher in the farming area than in primary or secondary vegetation. In the 43 stations of camera traps, 71 independent images of M. temama were obtained. Of these images, 79 % were between 18:00 and 05:00 h, indicating a pattern of crepuscular and nocturnal activity. This species had a relative abundance index of 2.5 brockets per km2 in the Sierra de Zongolica, suggesting a population susceptible to management under the system of Management Units for Conservation and Sustainable Use of Wildlife (in Mexico, UMAs).

La ponencia aborda la transformación lote a lote en el área urbana de Bogotá realizando un análisis espacial a escala de ciudad entre el 2008 y 2018. Este ejercicio se realiza con el fin de visibilizar un proceso al cual no se le ha prestado la suficiente atención en razón de las características particulares de su proceder. Para ello se procesa información geográfica a nivel predial y se realiza una autocorrelación espacial teniendo en cuenta la variable de área de suelo urbano modificado bajo esta dinámica. Los resultados evidencian la dimensión de este tipo de transformación y las distintas variaciones que presenta. Finalmente, el artículo realiza reflexiones en dos vías: por un lado, propone la necesidad de realizar aproximaciones locales desde la morfología incluyendo variables físicas, sociales, económicas y culturales; y por otro lado plantea un cambio en los abordajes disciplinares y profesionales frente a la intervención de la ciudad construida. The presentation tackles the transformation plot by plot in the urban area of Bogotá, carrying out a spatial analysis on an urban scale between 2008 and 2018. This exercise is done in order to make visible a process that has not been enough attention because of the particular characteristics of its procedure. To do this, geographic information is processed at plot level and a spatial autocorrelation is carried out considering the variable of urban land area modified under this dynamic. The results show the dimension of this type of transformation and the different variations it presents. Finally, the article makes reflections in two ways: on the one hand, it proposes the need to make local approaches from morphology, including physical, social, economic and cultural variables; and from the other hand, it demands a change in disciplinary and professional approaches to the intervention of the built city.

Wastewater surveillance represents an alternative approach for the diagnosis and early detection of infectious agents of public health importance. This study aimed to evaluate SARS-CoV-2 and other quality markers in oxidation lagoons, estuarine areas and seawater at Guayas and Santa Elena in Ecuador. Sample collections were conducted twice at 42 coastal sites and 2 oxidation lagoons during dry and rainy seasons (2020-2021). Physico-chemical and microbiological parameters were evaluated to determine organic pollution. Quantitative reverse transcription PCR was conducted to detect SARS-CoV-2. Results showed high levels of Escherichia coli and low dissolved oxygen concentrations. SARS-CoV-2 was detected in sea-waters and estuaries with salinity levels between 34.2-36.4 PSU and 28.8 °C-31.3 °C. High amounts of fecal coliforms were detected and correlated with the SARS-CoV-2 shedding. We recommend to decentralized autonomous governments in developing countries such as Ecuador to implement corrective actions and establish medium-term mechanisms to minimize a potential contamination route.HIGHLIGHTSSARS-CoV-2 RNA was detected in estuaries, bays and the wastewater treatment systems in Playas and Santa Elena.High levels of fecal coliforms were detected along shorelines.Water quality parameters revealed a negative impact on the beaches studied associated with human activities.

Agradecimentos: The authors are grateful for the use of the analytical instrumentation facility at the Institute of Chemistry - the University of Campinas, which is supported by the State of Paulo. This work was carried out with the support of the CAPES (PNPD: 20131773/Grant: 33003017034P8), the Brazilian National Council for Scientific and Technological Development - CNPq (Grant: 436164/2018-3), and of São Paulo Research Foundation - FAPESP (Grant: 2010/05394-9, 2013/07296-2, 2016/23891-6, 2017/26105-4 and 2020/11815-9). Simulations were performed at SDumont-Sistema de Computação. Santos Dumont (LNCC), and CCJDR-UNICAMP- Centro de Computação John David Rogers Abstract: The sol-gel method is one of the most used methods due to its outstanding capacity to obtain alkaline-earth phosphosilicate bioactive glass with high bioactivity. This efficient synthesis method involves several stages constituted by intermediate chemical reactions, which are governed by mechanisms and kinetic parameters that lead to the formation of the precursor gel of the vitreous matrix. Although the sol-gel method has been widely used for the preparation of materials, some steps are still not completely understood and that affect the final properties of the synthesized materials. For instance, the hydrolysis reaction of triethyl phosphate (TEP) which, similarly to tetraethyl orthosilicate (TEOS), is assumed to be complete in the stage of formation of the precursor gel of the glass matrix. Furthermore, the SN2-type mechanism for the hydrolysis of TEP is widely assumed. However, the absence of studies that support these presumptions fully justifies the use of theoretical methods to gain information about the hydrolysis of TEP within the sol-gel synthesis of 58S bioactive glass. Density functional theory (DFT) and molecular dynamics (MD) simulations were used to study the reaction mechanisms and kinetic behavior of TEP hydrolysis. Our results show that the TEP hydrolysis reaction is very slow in its three stages, occurring not only via the SN(2 )mechanism with configuration inversion (SN2-I), as is commonly reported in the literature, but also via SN(2 )with configuration retention (SN2-R). Furthermore, it was found that the hydrolysis reaction via SN2-I occurs with faster kinetics than SN2-R. This behavior was observed for the three stages of TEP hydrolysis, both in protonated and non-protonated solutions. Based on our findings on the mechanisms and kinetics of triethyl phosphate hydrolysis reactions, a simple chemical model for the formation of calcium pyrophosphate crystalline domains in 58S sol-gel bioactive glass was proposed. In our model, TEOS undergoes rapid hydrolysis, followed by immediate condensation leading to the formation of three-dimensional silica gels, that permeate non-hydrolyzed TEP molecules due to their slow kinetic rate. This mismatch between the reactions of precursor alkoxides in acidic medium, results in a strong tendency in the formation of a glassy microstructure with low structural homogeneity characterized by crystalline domains of calcium pyrophosphate permeated by a silica-rich glass matrix COORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL DE NÍVEL SUPERIOR - CAPES CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQ FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESP Fechado

Agradecimentos: The authors thank The São Paulo Research Foundation (FAPESP) for financial support (#2013/07296-2, #2017/11986-5, #2016/23891-6, #2017/26105-4) and Shell and the strategic importance of the support given by ANP (Brazilian National Oil, Natural Gas and Biofuels Agency) through the R&D levy regulation. KNS and GVS thank Brazilian Council for Scientific and Technological Development (CNPq) for the scholarship (#141097/2018-3 and #142453/2018-8, respectively). MASM and ES thank Brazilian Council for Scientific and Technological Development (CNPq) for research grant #305792/2020-2 and financial support 430426/2018-6. We kindly thank Prof. J. M. Feliu for providing the single crystals employed in this work. This work used computational resources of the "Centro Nacional de Processamento de Alto Desempenho em São Paulo" (CENAPAD-SP), "Centro de Computação John David Rogers" (CCJDR-UNICAMP), and the SDumont (LNCC) Abstract: Nitrate and nitrite reduction reactions (NO3RR and NO2RR, respectively) are important processes in water treatment as well as model processes in surface science. The sluggish kinetics observed for NO3RR on Pt electrodes is usually explained by the difficulty in removing NOad. However, NO2RR shares this same intermediate and depicts higher activity under the same experimental conditions. Herein, we employed the site block strategy to show that the nitrate requires contiguous Pt sites to be converted into nitrite and then to NOad. Both NO3RR and NO2RR were studied on Pt(111) and Pt(111) modified with cyanide ions (Pt(111)-CN). While NO2RR depicted lower activity on Pt(111)-CN than on Pt(111), NO3RR was completely inhibited. Regardless of the presence of cyanide, the DFT-based analysis revealed that both NO3 and NO2 adsorption could occur on the bidentate form. However, after this step, extra contiguous sites should be provided to ensure NO3ad proceeds with the reduction reaction, which are not available on Pt(111)-CN. These results bring experimental evidence that nitrate to nitrite conversion is an important bottleneck in NO3RR, and the presence of NOad (produced as intermediate during the NO3RR) does not favor this step once NOad also limits the adsorption site size FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESP CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQ Fechado

Resumen Este texto aborda la transformación lote a lote ejecutada en el área urbana de Bogotá, mediante un análisis espacial de su impacto y distribución a escala de ciudad entre 2008 y 2018. Este ejercicio se hace con el fin de visibilizar un proceso al cual no se le ha prestado la suficiente atención, en razón de las características particulares de su proceder. Para ello se procesa información geográfica a nivel predial y se realiza una autocorrelación espacial, en la que se tiene en cuenta la variable de área de suelo urbano modificado bajo esta dinámica, en relación con su localización. Los resultados evidencian la dimensión de este tipo de transformación y las distintas variaciones que presenta. Finalmente, el artículo aporta reflexiones en dos vías: por un lado, propone la necesidad de realizar aproximaciones locales desde la morfología, lo que incluye variables físicas, sociales, económicas y culturales; y por otro, plantea un cambio en los abordajes disciplinares y profesionales frente a la intervención de la ciudad construida. Abstract The text tackles the transformation plot by plot in the urban area of Bogotá, carrying out an analysis of the impact and its spatial distribution on an urban scale between 2008 and 2018. This exercise is done in order to make visible a process that has not been given enough attention because of the particular characteristics of its procedure. To do this, geographic information is processed at plot level and a spatial autocorrelation is carried out considering the variable of urban land area modified under this dynamic in relation to its location in the city. The results show the dimension of this type of transformation and the different variations it presents. Finally, the article makes reflections in two ways: on the one hand, it proposes the need to make local approaches from morphology, including physical, social, economic and cultural variables; and from the other hand, it demands a change in disciplinary and professional approaches to the intervention of the built city. Resumo O texto aborda a transformação lote por lote, na área urbana de Bogotá, realizando uma análise do seu impacto e distribuição espacial na escala da cidade, entre 2008 e 2018. Este exercício é realizado para tornar visível um processo que não recebe atenção suficiente, devido às características particulares de seu proceder. Para isso, se processa a informação geográfica no nível do lote e é realizada uma autocorrelação espacial, levando em consideração a variável de área do solo urbano modificada nessa dinâmica em relação à sua localização na cidade. Os resultados mostram a dimensão desse tipo de transformação e as diferentes variações que apresenta localmente. Finalmente, o artigo faz reflexões de duas maneiras: por um lado, propõe a necessidade de realizar abordagens locais da morfologia, incluindo variáveis físicas, sociais, econômicas e culturais; por outro lado, demanda una mudança nas abordagens disciplinares e profissionais para a intervenção da cidade construída.

INTRODUCCION: El quiste oseo aneurismatico es una neoplasia benigna que aparece con mayor frecuencia en la segunda decada de vida. Clinicamente se presenta como una masa que produce dolor y deformidad de la extremidad afectada; radiologicamente se caracteriza por lesiones liticas con tabicaciones internas y abombamiento de la cortical. Se presenta un caso donde se realizo un aloinjerto estructural para el tratamiento de esta patologia.CASO CLINICO: Paciente de sexo masculino, de 18 anos de edad; con historia de 5 meses de evolucion de dolor e impotencia funcional de extremidad inferior derecha; al examen fisico se evidencio masa de 15 x 6 cm en tobillo derecho. La radiografia simple demostro una lesion litica de tercio distal de perone con adelgazamiento e insuflacion de la cortical. El examen histopatologico fue positivo para celulas gigantes de tipo osteoclasto, cambios simplasticos, estroma miofibroblastico y extravasacion eritrocitaria; datos compatibles con quiste oseo aneurismatico. EVOLUCION: Se realizo la reseccion en bloque de la masa tumoral del perone, para la reconstruccion se utilizo un aloinjerto estructural mas estabilizacion con placa de compresion dinamica y tornillo transindesmal; se realizo ademas una reconstruccion ligamentaria utilizando la tecnica de Watson Jones. El paciente tuvo una evolucion favorable, a los 16 meses del procedimiento se observo consolidacion completa, ademas de una funcion articular conservada; no se evidencio recidiva en los 5 anos posteriores de control.CONCLUSION: El quiste oseo aneurismatico es una patologia benigna que siendo tratada en etapas iniciales, conlleva un mejor pronostico y requiere de la realizacion de procedimientos quirurgicos menos complejos. En pacientes con tumores de gran tamano no es posible la realizacion de tratamientos convencionales; siendo la reseccion en bloque mas la colocacion de aloinjerto y estabilizacion ligamentaria, una alternativa terapeutica valida que permita preservar la extremidad. ABSTRACT BACKGROUND: Aneurysmal bone cyst is a benign neoplasm that presents more frequently in the second decade of life. Clinically It manifests as a mass that causes pain and deformity of the affected limb; radiologically, it is characterized by lytic lesions with internal septations and bulging of the cortex. A case is presented where a structural allograft was performed for the treatment of this pathology. CASE REPORT: 18 year-old male patient, with 5 month history of pain and functional impotence of right lower extremity; physical examination revealed a 15 x 6 cm mass in right ankle. X-ray showed a lytic lesion in the distal third of the fibula, with thinning an insufflation of bone cortex. The histopathological report was positive for giant cells (osteoclast-like cells), symplastic changes, myofibroblastic stroma and erythrocyte extravasation; data compatible with aneurysmal bone cyst.EVOLUTION: An en-bloc resection of the fibular tumor was performed, for the reconstruction a structural allograft plus stabilization with dynamic compression plate and transindesmal screw was used; a ligament reconstruction was also performed using the Watson Jones technique. The patient had a favorable evolution, at 16 months complete consolidation in addition to a preserved joint function was observed; there was no recurrence in the 5 years after control.CONCLUSION: The aneurysmal bone cyst is a benign condition that if treated in initial stages, has a better prognosis and requires less complex surgical procedures. In patients with large tumors, conventional treatment is not possible; en bloc resection plus allograft placement and ligament stabilization, is a valid therapeutic alternative to save the limb.

Agradecimentos: The authors are grateful to the Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP- Centro de Desenvolvimento de Materiais Funcionais: 2013/07296-2; FAPESP 2018/22770-6; FAPESP 2016/23891-6; FAPESP 2017/26105-4). J.A. acknowledges Universitat Jaume I for project, UJI-B2019-30, and Ministerio de Ciencia, Innovación y Universidades (Spain) project PGC2018-094417-B-I00 for supporting this research financially. This work used computational resources of the "Centro Nacional de Processamento de Alto Desempenho em São Paulo" (CENAPAD-SP), "Centro de Computação John David Rogers" (CCJDR-UNICAMP), and the CENAPAD-RJ (SDumont) Abstract: Alloying metals that are not miscible at the solid bulk phase attracted great interest in the scientific community due to their distinctive electronic, optical, catalytic, and magnetic properties compared to pure metals. However, an in-depth understanding of the processes involved in forming these alloy materials is somewhat limited, especially at the atomic level. Density functional theory (DFT) calculations have been carried out to rationalize the formation of an Ag-Bi interface as a critical stage to the partial miscibility observed in recent experiments. Appropriate models of Ag-Bi nanostructures have been selected to determine the structural, electronic properties, and energetic changes along with the formation of nanoalloys. The calculated values of the segregation energy indicate that the interface plays a crucial role in stabilizing the Ag-doped with Bi atoms. The migration process of the Bi atoms from the Ag surface to the Ag bulk is favored. This process, which is difficult to occur on a clean surface due to the high density of the Ag cubic phase, has been revealed theoretically and confirmed experimentally. However, on clean Bi surfaces, the insertion of Ag atoms is probabilistically more favorable with concomitant structural changes of the cell parameters to form Ag-Bi bonds since the Bi surfaces are less compact and low symmetry FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESP Fechado

En el presente trabajo se propone por primera vez un modelo de crecimiento para el erizo de mar Arbacia lixula (Linnaeus, 1758). Se marcaron un total de 1900 individuos con calceína en cuatro localidades de Tenerife y se recapturaron 1638 ejemplares después de un año, de los cuales 32 estuvieron marcados. Posteriormente se midió el incremento de la demi-pirámide de la linterna de Aristóteles bajo luz ultravioleta. Ésto permitió conocer el aumento del tamaño del caparazón durante ese periodo. Con el objetivo de estimar qué modelo de crecimiento se ajustaba mejor a los datos se aplicaron diferentes modelos, siendo el modelo Logístico DosisRespuesta el que mejor explicó el crecimiento de A. lixula. Esta especie crece muy rápido los dos primeros años de vida, a partir de los cuales reduce drásticamente su crecimiento. Se estudió la estructura poblacional y de edad de los individuos, obteniendo que las poblaciones estudiadas estuvieron compuestas principalmente por ejemplares adultos, con unas tallas comprendidas entre 40 y 50 mm, entre los 2 y 5 años de edad. A pesar de que la presencia de individuos juveniles fue muy baja en ambos años, creemos que el rápido crecimiento observado en sus individuos está favoreciendo claramente su expansión en las zonas someras de las islas Canarias. ABSTRACT. In the present paper a growth model for the sea urchin Arbacia lixula is proposed for the first time. A total of 1900 individuals were tagged with calcein, in four localities of Tenerife. After one year, a total of 1638 specimens were recaptured, of which 32 were tagged. Later, the increase in the demi-pyramid of Aristotle's lantern was measured under UV light. This allows to know the test size increase during that period. In order to estimate which growth model best fitted the data, different models were applied, being the Logistic Dose-Response model the one that best explained the A. lixula growth. This species grows very fast during the first two years of life, from which it drastically reduces its growth. The population structure and age of individuals were studied, resulting that the populations were composed mainly by adult specimens with a size between 40 and 50 mm and an age between 2 and 5 years old. Although the presence of juvenile individuals was very low in both years, we believe that the rapid growth observed is clearly favoring the expansion of this sea urchin in the shallow areas of the Canary Islands.

RESUMEN Antecedentes: El jacinto de agua (Eichhornia crassipes) es una de las plantas con mejor reproducción y adaptabilidad a ambientes contaminados, los estudios han demostrado que el lirio de agua es un colector de metales pesados en el agua; aprovechando su rápido crecimiento y facilidad de recolección. Objetivo: Evaluar la eliminación de plomo (Pb) utilizando el lirio de agua como bioacumulador en un proceso de biorremediación. Metodología: Se realizaron análisis para la caracterización del lirio de agua y el agua. Se recolectó lirio de agua, el requisito fue a veces un período de pre-adaptación, posteriormente, se colocó en diferentes pruebas con el agua recolectada de una laguna de oxidación y el plomo como contaminante. La duración de los ensayos fue de 15 días, en los cuales el lirio de agua estuvo en contacto directo con el agua contaminada, durante todo este período se monitoreó el comportamiento del lirio. Resultados: el agua de la llave no presentó plomo, el agua de la laguna tuvo una concentración de 0.025 mg/L, agua control con plomo tuvo una concentración de 3.14 mg/L de plomo, teniendo una remoción final del 13.05 % en el agua en las muestras de bioacumulación. El lirio ya contenía un valor significativo de plomo al iniciar el ensayo de 0.127 mg/kg, con la adición de plomo en el inicio del experimento nos da un valor de 0.169 mg/kg, obteniendo un valor final del experimento de 0.284 mg/Kg, lo que indica un incremento en el contenido de plomo del 91.84% en 15 días; por lo que se confirma el poder de bioabsorción de metales para esta planta con la capacidad para absorber es de más de 90 veces su peso en agua. ABSTRACT Background: Water hyacinth (Eichhornia crassipes) is one of the plants with better reproduction and adaptability to polluted environments, studies have shown that water lily is a collector of heavy metals in the water; taking advantage of its fast growth and ease of collection. Objective: To evaluate the elimination of lead (Pb) using the water lily as a bioaccumulator in a bioremediation process. Methodology: Analyzes were performed for the characterization of water lily and water. Water lily was collected, the requirement was sometimes a period of pre-adaptation, subsequently, it was placed in different tests with the water collected from an oxidation lagoon and lead as a contaminant. The duration of the trials was 15 days, in which the water lily was in direct contact with the contaminated water, during this period the behavior of the lily was monitored. Results: the tap water does not have lead, the lagoon water had a concentration of 0.025 mg/L lead, and control water had a concentration of 3.14 mg/L lead, having a final removal of 13.05% in the water in bioaccumulation samples. The lily already contained a significant value of lead at the start of the 0.127 mg/kg test, with the addition of lead at the beginning of the experiment it gives us a value of 0.169 mg/kg, obtaining a value end of the experiment of 0.284 mg/kg which indicates a 91.84% increase in lead content in 15 day; which confirms the bioabsorption power of metals for this plant with the capacity to absorb more than 90 times its weight in water., {"references":["González-Alonso S, Esteban-Hernández J, Valcárcel-Rivera Y, et al. Contaminación del agua en fuentes cercanas a campos petrolíferos de Bolivia. Rev Panam Salud Pública. 2010, 28(4):235-43.","Mancilla-Villa, O, Ortega-Escobar, H., Ramírez- Ayala C, Uscanga-Mortera E, Ramos-Bello, R. et al. Metales pesados totales y arsénico en el agua para riego de Puebla y Veracruz, México. Rev. Int. Contam. Ambie. 2012, 28 (1):39-48.","Delgadillo-López A, González-Ramírez C, Prieto-García F, et al. Fitorremediación: una alternativa para eliminar la contaminación. Tropical and Subtropical Agroecosystems. 2011, 14:597- 612.","Camón, C., Ponce-de León, C., Cram, S., Sommer, I., Hernández, M., Vanegas, C. Potential use of water hyacinth (Eichhornia crassipes) in Xochimilco for metal phytoremediation. Agrociencia. 2012, 6(46):609-620.","NOM-001-SEMARNAT-1996. Que establece los límites máximos permisibles de contaminantes en las descargas de aguas residuales en aguas y bienes nacionales. \tDisponible \ten: http://biblioteca.semarnat.gob.mx/j anium/Document os/Ciga/agenda/DOFsr/60197.pdf citado 10 diciembre de 2019.","NMX-AA-003-1980 Aguas Residuales. Muestreo. Disponible en: https://www.gob.mx/cms/uploads/attachment/file/1 66762/NMX-AA-003-1980.pdf \tcitado 02 de diciembre de 2019.","NMX-AA-008-SCFI-2000 Análisis de agua - Determinación del pH - Método de prueba. Disponible en: https://agua.org.mx/wp-content/uploads/2011/01/nmx-aa-008-scfi-2000.pdf citado 02 de diciembre de 2019.","NMX-AA-051-SCFI-2016 Análisis de Agua.-Medición de metales por absorción atómica en aguas naturales, potables, residuales y residuales tratadas método de prueba. Disponible en: https://agua.org.mx/biblioteca/nmx-aa-051-scfi- 2001 -analisis-de-agua-determinacion-de- metales-por-absorcion-atomica-en-aguas- naturales-potables-residuales-y-residuales- tratadas-metodo-de-prueba/ citado el: 1 de diciembre de 2019.","NMX-AA-030/1-SCFI-2012 Análisis de Agua - Medición de la demanda química de oxígeno en aguas naturales, residuales y residuales tratadas. - método de prueba - parte 1 Método de reflujo abierto. Disponible en: https://www.gob.mx/cms/uploads/attachment/file /166774/NMX-AA-030-1 -SCFI-2012.pdf. citado 03 diciembre de 2019.","NMX-AA-034-SCFI-2015 Análisis de Agua - Medición de sólidos y sales disueltas en aguas naturales, residuales y residuales tratadas- método de prueba. Disponible en : https://www.gob.mx/cms/uploads/attachment/file /166146/nmx-aa-034-scfi-2015.pdf citado el 03 de diciembre de 2019.","Rzedowski GC y Rzedowski J. Manual de Malezas de la Región de Salvatierra, Guanajuato. Flora del Bajío y de Regiones Adyacentes. Instituto de Ecología-Centro Regional del Bajío. Consejo Nacional de Ciencia y Tecnología y Comisión Nacional para el Conocimiento y Uso de la Biodiversidad. Pátzcuaro, Michoacán, México. Disponible en: http://www1.inecol.edu.mx/publicaciones/resumeness/FLOBA/ConvolvulaceaeI151.pdf. Citado 04 de diciembre de 2019.","Correll DS y Johnston MC. Manual of the vascular plants of Texas. Texas Research Foundation. Renner, Texas. 1970 https://www.cabdirect.org/cabdirect/abstract/19729 703762. Citado 05 de diciembre de 2019.","Novelo A y Ramos L. Pontederiaceae. Flora del Bajío y de regiones adyacentes. Instituto de Ecología-Centro Regional del Bajío. Consejo Nacional \tde \tDisponible \ten: http://www1.inecol.edu.mx/publicaciones/resumeness/FLOBA/Saxifragaceae128.pdf citado: 05 de diciembre de 2019","Miranda MG y Lot A. El lirio acuático, ¿Una planta nativa de México? Ciencias 1999, 53:50- 54. \t[En \tlínea] https://www.revistaciencias.unam.mx/es/106- revistas/revista-ciencias-53/928-el-lirio-acuatico- iuna-planta-nativa-de-mexico-.html. Citado 05 de diciembre de 2019.","Lissy PNA y Madhu G. Removal of heavy metals from waste water using water hyacinth ACEEE Int. J. on Transportation and Urban Development, 2011.\t01(01): 47-51 01 DOI: 01.IJTUD.01.01.39 \tDisponible \ten: https://es.scribd.com/document/162434445/Remova l-of-Heavy-Metals-from-W aste-W ater-UsingW ater- Hyacinth citado 06 de diciembre de 2019","Paredes J, Ñique M. Optimización de la fitorremediación de mercurio en humedales de flujo continuo empleando Eichhornia crassipes \"jacinto de agua\" Investigación y Amazonía 2015, 5 (2): 44­49","Galadima LG, Wasagu RSU, Lawal M, et al. Biosorption Activity of Nymphaea lotus (Water Lily). The International Journal of Engineering and Science (JES). 2015, 3 (4): 2319 - 1813.","Romero-Hernández JA, Amaya-Chávez A, Balderas-Hernández, P., et al. Tolerance and hyperaccumulation of a mixture of heavy metals (Cu, Pb, Hg, and Zn) by four aquatic macrophytes, \tInternational\tJournal of Phytoremediation, 2015, 19 (3): 239-245.","Palta-Prado GHP, Morales-Velasco SM, Fitodepuración de aguas residuales domesticas con peceas: Brachiaria mutica, Pennisetum purpureum y Panicum maximun en el municipio de Popayán, Cauca. Biotecnología en el Sector Agropecuario y Agroindustrial. 2013, 11 (2): 57-65."]}

BACKGROUND: Bone giant cell tumor (GCT) is one of the least frequent, most controversial and least predictable tumors in its behavior. We present a case of GCT in the lower limb, which implied the distal femur. The diagnosis required a previous biopsy before proceeding with its en bloc resection, and treatment based on bone allograft. CASE REPORT: Male patient of 43 years of age, mestizo, with no relevant personal or family history. He went to the oncology orthopedics outpatient clinic for presenting a hard and painful mass with gradual increase in size at the level of the right knee, deformity, functional limitation and crepitus in that region, which is why he attends his assessment. EVOLUTION: The patient underwent a lesion biopsy at the level of the distal femur with a pathological anatomy report of giant cell tumor. Bone resection was performed at the tumor level and treatment was performed by allografting the bone structural allograft. A 2-year follow-up was performed and a score of 14/15 according to the Makin scale was obtained as functional results. Osteointegration of the graft to autogenous bone was also evidenced. Excellently at 15 months. We did not find infection, graft resorption or fatigue of the material. CONCLUSIONS: Limb preservation surgery represented by structural allografts is a favorable technique with adequate functionality and osteoingration, increasing the life expectancy of our patients and future revision possibilities. Avoiding amputations, arthrodesis or tumor prosthesis whose cost benefit with the subsequent years end up being high and deteriorating the quality of life in the patient.

INTRODUCCION: La braquimetatarsia es una enfermedad poco conocida e infrecuente, consiste en el acortamiento de uno o mas metatarsianos, generalmente congenita. Existen diversos tipos de tratamiento. El objetivo de este estudio es describir los resultados en el tratamiento mediante elongacion osea progresiva utilizando mini fijador externo. METODOS: Se trata de un estudio descriptivo observacional, incluyeron siete pacientes en el periodo, entre enero 2009 a diciembre 2015, edad comprendida entre 13 y 53 anos. Se realizo elongacion por callotaxis con minifijador externo y seguimiento a los pacientes con controles clinicos y radiologicos durante un ano. RESULTADOS: Los pacientes fueron de sexo femenino, presentaron afeccion de cuarto metatarsiano. Tiempo de alargamiento promedio de seis semanas, longitud promedio de alargamiento de 17 mm (15 a 20 mm). El fijador externo fue retirado despues de observar la consolidacion osea del segmento elongado con una radiografia del pie en tres proyecciones. Se observo que los pacientes consultaron por deformidad estetica, dolor al utilizar calzado debido a la deformidad de dedos adyacentes que acompanaba a su braquimetatarsia con metatarsalgia debida hiperqueratosis plantar y alteracion en la parabola metatarsal. CONCLUSIONES: El alargamiento oseo mediante distraccion progresiva, es una buena opcion para el tratamiento con resultados satisfactorios. Se recomienda realizar tratamiento quirurgico para corregir la deformidad y debe ser realizado despues que cierren los cartilagos de crecimiento en el pie. ABSTRACTBACKGROUND: The brachymetatarsia is a little known and infrequent disease It consists of shortening of one or more metatarsals, usually of congenital origin. There are several types of treatments; The goal of this study is to describe the results in the treatment with progressive bone elongation using external mini-fixator. METHODS: This is an observational descriptive study, which includes seven patients during the period of January 2009 and December 2015, aged between 13 and 53 years. All of them underwent lengthening through callotaxis with external mini-fixator, after the treatment, followed up for one year with clinical and radiographic controls. RESULTS: The patients female and presented shortening of the fourth metatarsal. Lengthning average time six weeks, length average of 17 mm (from 15 to 20 mm). The external fixator was retreated after observing the bone healed of the section lenghtening with a radiograph of foot in three projections. Patients consulted for aesthetic deformity, pain for using footwear due to the anormality of the adjacent toes and pain for the hyperqueratosis and alteration in the metatarsal parabole. CONCLUSIONS: The bone lengthening through the progressive distraction is a good option to treat with satisfactory results. It is advisable surgical treatment to correct the deformity and the operation is realized after the growth cartilages in the foot are closed and it should be done after the growth cartilages in the foot are closed.

Para rehabilitar terrenos degradados en zonas áridas, es necesario superar limitaciones bióticas y abióticas con metodologías de bajo costo que permitan lograr reforestaciones exitosas. Este trabajo abordo cómo mejorar el crecimiento y supervivencia de plantas, y mitigar las condiciones de temperatura y herbivoría en la reforestación de terrenos degradados. Fueron construidos refugios protectores reutilizando desechos de poda y envases plásticos. Durante un año, 264 plantas de palo verde (Parkinsonia microphylla) fueron sometidas a tratamientos diferenciales de protección contra herbívoros (sin protección, y con protección por refugios de ramas, PET o ambos), y se monitoreó su supervivencia y altura. La supervivencia de plantas con el uso de refugios protectores fue mayor que la de las plantas sin protección (34.9-56.7 vs. 1.8%, χ2 = 63.5; p < 0.0001); asimismo, las alturas de las plantas protegidas fueron mayores. El uso de refugios es una alternativa efectiva, para la reforestación de terrenos degradados.

Agradecimentos: The authors thank CAPES (Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior)-finance code 1-PNPD program, CNPq (Conselho Nacional de Desenvolvimento Cientifico e Tecnologico) (Grant No. 150949/2018-9), and FAPESP (Fundacao de Amparo a Pesquisa do Estado de Sao Paulo) (Grant Nos. 2014/19142-2, 2013/07296-2, and 2016/23891-6) for financial support from Brazil. This work used computational resources of the "Centro Nacional de Processamento de Alto Desempenho em Sao Paulo" (CENAPAD-SP), "Centro de Computacao John David Rogers" (CCJDR-UNICAMP), and the CENAPAD-RJ (SDumont). The authors thank Enio Longo for design contributions. J.A. acknowledges Generalitat Valenciana for PrometeoII/2014/022, ACOMP/2015/1202, Ministerio de Economia y Competitividad, project CTQ2015-65207-P, and Universitat Jaume I, Spain (Project No. UJI-B2016-25). The authors are very grateful to Professor Dr. Gladys Minguez Vega, Professor Dr. Eloisa Cordoncillo, Professor Dr. Hector Beltran Mir, Veronica Puerto-Belda, and the "Servei Central d'Instrumentacio Cientifica (SCIC)" of the University Jaume I for the use of the femtosecond laser equipment and scientific discussion of obtained results Abstract: Structural and electronic changes induced by laser irradiation are currently of interest owing to the possibility to tune the mechanical, optical, and transport properties of the irradiated materials. In this work, we investigate the effects of laser irradiation on indium phosphide, InP, by modifying the electronic temperature, T e, of the system within the density functional theory framework and performing molecular dynamics simulations to prove that the laser irradiation also provokes a local thermalization effect. We found that the process can be described by a two-stage mechanism. First, at low T e values (0-1.0 eV), the laser energy induces electronic transitions, while the InP lattice remains undisturbed and cool. In the second stage (with T e in the range of 1.0-4.0 eV), both electron-electron scattering and electron-phonon coupling processes are triggered, increasing the energy of the lattice so as to provoke a Coulomb explosion, which changes some physical chemical properties of InP. The close agreement between the simulations helps explain the formation of metallic In as it is observed in the transmission electron microscopy images CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQ COORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL DE NÍVEL SUPERIOR - CAPES FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESP Fechado

Agradecimentos: The authors thank the National Center for High Performance Computing in Sao Paulo (CENAPAD-SP), SDMONT at LLCC and the CCJDR-UNICAMP for providing the computational resources for this project. The following agencies contributed funds for this research: Coordenacao de Aperfeicoamento de pessoal de nivel superior-Brasil (CAPES)-Finance code 001, PNPD Program, FINEP, FAPESP (2013/07296-2, 2016/23891-6), CNPq (150205/2017-1, EZDS, 304073/2015-6), UFGD, Generalitat Valenciana for Prometeo II/2014/022, ACOMP/2015/1202, Ministerio de Economia y Competitividad, project CTQ2015-65207-P, and Universitat Jaume I project No. UJI-B2016-25. The authors also thank Enio Longo for design contributions Abstract: A complementary combination of long-time atomistic molecular dynamics simulations and real-time transmission electron microscopy (TEM) images has been utilized for unraveling, at an atomic resolution, the nature of the sintering process of Ag nanoparticles (NPs) induced on the surface of an alpha-Ag2WO4 crystal for the first time, under the exposure of a TEM electron beam (EB). Temporal evolution of calculated and experimental results highlights the role of the lattice plane matching and the stacking faults along the disorder-to-order transitions of the oriented attachment process. This phenomenon is considered as an example of surface plasmon resonances (SPRs), in which the EB has two effects: first, it provokes the formation of the Ag NPs that, due to the electron irradiation, become SPR electric dipoles, and, second, these Ag NPs undergo sintering processes that are controlled by dipole-dipole interactions forming larger clusters. The predictive power of the simulation model was verified experimentally, paving the way for quantitative predictions of the events involved in the Ag NP sintering process. These findings reveal the atomic-scale dynamics, which helps advance the general understanding and provides further support and reliability of the conclusions of this study COORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL DE NÍVEL SUPERIOR - CAPES CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQ FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESP FINANCIADORA DE ESTUDOS E PROJETOS - FINEP Fechado

Se resuelven las ecuaciones de onda que describen el acoplamiento cuasi-generado que presentan dos haces en un material fotorrefractivo para registros de alta frecuencia. Las ecuaciones de acoplamiento cuasi-generado de dos haces en un material fotorrefractivo dependen del coeficiente de acoplamiento, el tiempo de respuesta del medio, la frecuencia de los dos haces de entrada, el coeficiente de absorción y la relación de las intensidades a la entrada. A su vez, el tiempo de respuesta del medio está en función de la relación de concentración de impurezas, es decir, la relación entre la densidad del número de impurezas aceptoras (NA) y la densidad del número de impurezas donadoras (ND); del campo de difusión, campo de drift o arrastre y campo de saturación. Un análisis teórico detallado del efecto de estos parámetros (razón de concentración, diferencia de frecuencia de oscilación, constante de acoplamiento, etc) en la ganancia se muestra en este trabajo.Palabras clave: acoplamiento, cuasi-generado, dos haces, material fotorrefractivo

Agradecimentos: The simulations were performed at the Sistema de Computação Petaflopica SDUMONT-SINAPAD-LNCC, the National Center for High Performance Computing in São Paulo (CENAPAD) and at the CCJDR-UNICAMP. We acknowledge support from FAPESP (2017/07240-8; 2013/26671-9, 2013/07296-2, 2015/19709-5). Partial support was provided by Capes and CNPq. J.A. acknowledges the financial support of agen-cies: Generalitat Valenciana for PrometeoII/2014/022, Prometeo/2016/079, ACOMP/2014/270, ACOMP/2015/1202, Ministerio de Economiay Competitividad, project CTQ2015–65207-P Abstract: The formation of Ag nanoparticles is currently a topic subject to a great deal of research because they are excellent materials with many technological applications. Recently, the formation of Ag nanoparticles on -Ag2WO4 semiconductors induced by electron irradiation has been reported, but the mechanism underlying the transformations remains elusive. The aim of this article is to describe the mechanisms of electron beam irradiation on -Ag2WO4 and its transformation to form Ag nanoparticles in vacuum conditions. To this end, a combined study involving experiments and multiscale computational approaches (density functional theory calculations and molecular dynamics simulations) is presented. With the increasing interplay between experimental and computational approaches at multiple length scales, we will also discuss how these combined data can be used to provide a deep insight into the rationalization of electron beam-induced transformations. This phenomenon is likely to be promoted by electron charge redistribution in these materials due to electronic excitations combined with the formation of silver vacancies under electron beam irradiation. As this mechanism should be relevant to other Ag-based materials, our results provide pointers for the further development and optimization of electron beam-mediated engineering of the atomic structure and electronic properties at the atomic resolution FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESP COORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL DE NÍVEL SUPERIOR - CAPES CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQ Fechado

Agradecimentos: The simulations were performed at the National Center for High Performance Computing in Sao Paulo (CENAPAD) and at the CCJDR-UNICAMP. We acknowledge support from FAPESP (2013/07296-2, 2015/19709-5). Partial support was provided by Capes and CNPq. J.A. acknowledges Generalitat Valenciana for Prometeo II/2014/022, ACOMP/2014/270, and ACOMP/2015/1202, Ministerio de Economia y Competitividad (Spain) project CTQ2015-65207-P, Programa de Cooperacion Cientifica con Iberoamerica (Brasil) of Ministerio de Educacion (Spanish Brazilian program PHBP14-00020), and Ministerio de Economia y Competitividad, "Salvador Madariaga" program, PRX15/00261, for financially supporting this research Abstract: Motivated by recent transmission electron microscopy (TEM) experiments on alpha-Ag2WO4, the coalescence process of Ag nanoparticles (NPs) is investigated using molecular dynamics (MD) simulations. These Ag NPs are formed by irradiation of alpha-Ag2WO4 crystals by electrons from a TEM gun. This behavior can be considered as a clear example of surface plasmon resonance (SPR), in which Ag NP coalescence processes are controlled by dipole-dipole interaction forming larger clusters. The interactions between Ag NPs along the coalescence processes are studied using MD simulations with embedded atom method (EAM) effective potentials for Ag. With these choices of methods, coalescence is studied by addressing different scenarios for the interacting NPs, which all could possibly occur in experiments FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESP COORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL DE NÍVEL SUPERIOR - CAPES CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQ Fechado

Agradecimentos: The simulations were performed at the National Center for High Performance Computing in São Paulo (CENA-PAD) and at the CCJDR-UNICAMP. We acknowledge support from FAPESP (2013/07296-2, 2015/19709-5 projects). EZdS acknowledges support from CNPq (Grant 304073/2015-6) and BFZ thanks to CNPq for the Ph.D. Grant Abstract: Periodic density functional theory calculations were carried out to study the energetic and electronic properties of group 10 and 11 transition metal linear atomic chains (LACs) supported on the NiAl (110) surface. The only crystallographic direction that produces an effective LAC is with the metal atoms along the [001] direction. In other directions, the atoms adsorbed on stable adsorption sites are separated by large distances reducing the metal-metal interactions and consequently, preventing the formation of chemical bonding. The growth process of adding atoms, one by one, in the effective LACs is energetically favorable by increasing the number of metal atoms, for all tested transition metals. The Pt LACs experience the strongest interaction between the metals within the LAC and the weakest interaction between the LAC and the support resulting in an outstanding behavior with respect to the other transition metals FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESP CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQ Fechado

RESUMEN Este trabajo pretende profundizar en una temática que dí­a a dí­a ha ido cobrando interés en el ámbito educativo, situando su contenido, motivación y autorregulación, en una de las materias del currí­culo escolar más desprovista de investigación y reflexión teórica respecto a cómo aprenden los estudiantes; nos referimos a la actividad fí­sica realizada al interior de la escuela (educación fí­sica). El aprendizaje autorregulado ocurre cuando el estudiante activa y mantiene conductas sistemáticamente orientadas hacia la consecución de objetivos; en este sentido, la adquisición de conocimientos, incluidos los conocimientos prácticos como lo son aquellos referidos al ejercicio fí­sico y al deporte, implica actividades dirigidas por metas, que los estudiantes son capaces de poner en marcha, mantener y modificar. Palabras clave: Motivación, autorregulación, actividad fí­sica. ABSTRACT The aim of this article is to explore an issue that has been growing interest within the scope of education day after day, placing its content, motivation and self-regulation, into one of the areas in the school curriculum lacking research and theoretical reflection on how students learn; the author refers to the physical activity carried out within the school (Physical Education). Self-regulated learning takes place when students actively and systematically maintain behaviours aimed towards the achievement of objectives. Likewise, the acquisition of knowledge, including practical skills, such as those relating to physical exercise and sport, involves goal-directed activities, which students are able to implement, maintain and modify. Key Words: Motivation, self-regulation, physical activity.

Remodeling of crista junctions (CJs) is observed in numerous human disorders and during apoptosis. The functional interplay of OPA1 and MIC60, two key players in this context, is unclear. We show that OPA1 modulates cristae morphology but is dispensable for CJ formation. MIC60 is strongly enriched at CJs, whereas OPA1 is distributed evenly across the inner membrane. MIC60 levels are increased in OPA1-/- cells which show increased cellular resistance to apoptosis induction. Endogenous OPA1 and MIC60 show a physical interaction. Overall, we suggest that the regulation of CJ remodeling during apoptosis is mediated via an interplay between OPA1 and MIC60.

Agradecimentos: The authors are grateful to Generalitat Valenciana (Spain) for PrometeoII/2014/022 and ACOMP/2014/270 projects, Ministerio de Economia y Competitividad (Spain), CTQ2012-36253-C03-02, and to the Spanish Brazilian Program (PHBP14-00020), CAPES (203038 009607/2013-56 088/2013), INCTMN (2008/57872-1), FAPESP (2013/07296-2; 2012/14468-1; 2010/16970-0) and CNPq (147001/2013-7; 573636/2008-7) for financially supporting this research. Most of the calculations were performed using IFGW-UNICAMP computer facilities and the National Center for High Performance Computing in São Paulo (CENAPAD-SP) Abstract: Exploiting the plasmonic behavior of Ag nanoparticles grown on a-Ag2WO4 is a widely employed strategy to produce efficient photocatalysts, ozone sensors, and bactericides. However, a description of the atomic and electronic structure of the semiconductor sites irradiated by electrons is still not available. Such a description is of great importance to understand the mechanisms underlying these physical processes and to improve the design of silver nanoparticles to enhance their activities. Motivated by this, we studied the growth of silver nanoparticles to investigate this novel class of phenomena using both transmission electron microscopy and field emission scanning electron microscopy. A theoretical framework based on density functional theory calculations (DFT), together with experimental analysis and measurements, were developed to examine the changes in the local geometrical and electronic structure of the materials. The physical principles for the formation of Ag nanoparticles on a-Ag2WO4 by electron beam irradiation are described. Quantum mechanical calculations based on DFT show that the (001) of a-Ag2WO4 displays Ag atoms with different coordination numbers. Some of them are able to diffuse out of the surface with a very low energy barrier (less than 0.1 eV), thus, initiating the growth of metallic Ag nanostructures and leaving Ag vacancies in the bulk material. These processes increase the structural disorder of a-Ag2WO4 as well as its electrical resistance as observed in the experimental measurements COORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL DE NÍVEL SUPERIOR - CAPES FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESP CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQ Aberto

Agradecimentos: The authors are grateful to Prometeo/2009/053 (GeneralitatValenciana), Ministerio de Economia y Competitividad (Spain), CTQ2012-36253-C03-02, Spanish Brazilian program (PHB2009-0065-PC), FAPESP (Project 2013/07296-2) (Project 2012/14468-1) (Project 2010/16970-0), grant (2013/02032-7), CAPES and CNPq (Project 573636/2008-7, Grant 150753/2013-6) and CAPES (Project 088/2013) for financially supporting this research. Most of the calculations were performed using IFGW-UNICAMP computer facilities and the National Center for High Performance Computing in São Paulo (CENAPAD-SP). We also acknowledge the Servei Informática, Universitat Jaume I, for the generous allotment of computer time Abstract: Why and how Ag is formed when electron beam irradiation takes place on alpha-Ag2WO4 in a vacuum transmission electron microscopy chamber? To find an answer, the atomic-scale mechanisms underlying the formation and growth of Ag on alpha-Ag2WO4 have been investigated by detailed in situ transmission electron microscopy (TEM) and field emission scanning electron microscopy (FE-SEM) studies, density functional theory based calculations and ab initio molecular dynamics simulations. The growth process at different times, chemical composition, size distribution and element distribution were analyzed in depth at the nanoscale level using FE-SEM, operated at different voltages (5, 10, 15, and 20 kV), and TEM with energy dispersive spectroscopy (EDS) characterization. The size of Ag nanoparticles covers a wide range of values. Most of the Ag particles are in the 20-40 nm range. The nucleation and formation of Ag on alpha-Ag2WO4 is a result of structural and electronic changes in the AgOx (x = 2,4, 6, and 7) clusters used as constituent building blocks of this material, consistent with metallic Ag formation. First principle calculations point out that Ag-3 and Ag-4-fold coordinated centers, located in the sub-surface of the (100) surface, are the most energetically favorable to undergo the diffusion process to form metallic Ag. Ab initio molecular dynamics simulations and the nudged elastic band (NEB) method were used to investigate the minimum energy pathways of these Ag atoms from positions in the first slab layer to outward sites on the (100) surface of alpha-Ag2WO4. The results point out that the injection of electrons decreases the activation barrier for this diffusion step and this unusual behavior results from the presence of a lower energy barrier process FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESP CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQ COORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL DE NÍVEL SUPERIOR - CAPES Aberto

Mitochondrial membrane architecture is important for organelle function. Alterations thereof are linked to a number of human disorders including diabetes and cardiomyopathy. The MICOS complex was recently reported to be a central player determining cristae structure and formation of crista junctions. Here we investigated the functional role of MIC26, a lipoprotein formerly termed APOO. Its levels are increased in diabetic heart tissue and in blood plasma of patients suffering from acute coronary syndrome. We demonstrate that human MIC26 exists in three distinct forms: (1) a glycosylated and secreted 55kDa protein, (2) an ER/Golgi-resident form thereof, and (3) a non-glycosylated 22kDa mitochondrial protein. The latter isoform spans the mitochondrial inner membrane and physically interacts with several MICOS complex subunits such as MIC60, MIC27, and MIC10. We further demonstrate that MIC26 and MIC27, a homologous protein formerly termed APOOL, regulate their levels in an antagonistic manner. Both proteins are positively correlated with the levels of MIC10 as well as tafazzin, an enzyme required for cardiolipin remodeling. Overexpression of MIC26 induced fragmentation of mitochondria, promoted ROS formation and resulted in impaired mitochondrial respiration. Downregulation of MIC26 induced a decrease in mitochondrial oxygen consumption, whereas mitochondrial network morphology and ROS levels remained unaffected. MIC26 depletion led to alterations in mitochondrial ultrastructure and caused a significant reduction in the number of crista junctions. In summary, we show that the human apolipoprotein MIC26 is a bona fide subunit of the MICOS complex and that MIC26 is linked to cardiolipin metabolism and promotes crista junction formation.

The molecular mechanisms determining mitochondrial architecture are largely unclear. The C-terminal domain of Fcj1 and the TOB complex are shown to interact. Both are important for determining cristae morphology. The results explain how crista junctions are positioned at the outer membrane, assigning novel functions to both Fcj1 and the TOB complex., Crista junctions (CJs) are tubular invaginations of the inner membrane of mitochondria that connect the inner boundary with the cristae membrane. These architectural elements are critical for mitochondrial function. The yeast inner membrane protein Fcj1, called mitofilin in mammals, was reported to be preferentially located at CJs and crucial for their formation. Here we investigate the functional roles of individual domains of Fcj1. The most conserved part of Fcj1, the C-terminal domain, is essential for Fcj1 function. In its absence, formation of CJ is strongly impaired and irregular, and stacked cristae are present. This domain interacts with full-length Fcj1, suggesting a role in oligomer formation. It also interacts with Tob55 of the translocase of outer membrane β-barrel proteins (TOB)/sorting and assembly machinery (SAM) complex, which is required for the insertion of β-barrel proteins into the outer membrane. The association of the TOB/SAM complex with contact sites depends on the presence of Fcj1. The biogenesis of β-barrel proteins is not significantly affected in the absence of Fcj1. However, down-regulation of the TOB/SAM complex leads to altered cristae morphology and a moderate reduction in the number of CJs. We propose that the C-terminal domain of Fcj1 is critical for the interaction of Fcj1 with the TOB/SAM complex and thereby for stabilizing CJs in close proximity to the outer membrane. These results assign novel functions to both the C-terminal domain of Fcj1 and the TOB/SAM complex.

solo para uso personal In this work, new coumarin based dyes for dye sensitized solar cells (DSSC) have been designed by introducing several substituent groups in different positions of the NKX-2311 structure. Two types of substitutions have been considered: the introduction of three electron-donating groups (–OH, –NH2, and –OCH3) and two different substituents with steric effect: –CH2–CH2–CH2– and –CH2–HC=CH–. The electronic absorption spectra (position and width of the first band and absorption threshold) and the position of the LUMO level related to the conduction band have been used as theoretical criteria to evaluate the efficiency of the new dyes. The introduction of a –NH2 group produces a redshift of the absorption maximum position and the absorption threshold, which could improve the cell efficiency. In contrast, the introduction of –CH2–CH2–CH2– does not modify significantly the electronic structure of NKX-2311, but it might prevent aggregation. Finally, –CH2– HC=CH– produces important changes both in the electronic spectrum and in the electronic structure of the dye, and it would be expected as an improvement of cell efficiency for these dyes. Ministerio de Ciencia e Innovación de España-MAT2008-4918 y CSD2008-0023

BackgroundParkinson's disease (PD) is an adult-onset movement disorder of largely unknown etiology. We have previously shown that loss-of-function mutations of the mitochondrial protein kinase PINK1 (PTEN induced putative kinase 1) cause the recessive PARK6 variant of PD.Methodology/principal findingsNow we generated a PINK1 deficient mouse and observed several novel phenotypes: A progressive reduction of weight and of locomotor activity selectively for spontaneous movements occurred at old age. As in PD, abnormal dopamine levels in the aged nigrostriatal projection accompanied the reduced movements. Possibly in line with the PARK6 syndrome but in contrast to sporadic PD, a reduced lifespan, dysfunction of brainstem and sympathetic nerves, visible aggregates of alpha-synuclein within Lewy bodies or nigrostriatal neurodegeneration were not present in aged PINK1-deficient mice. However, we demonstrate PINK1 mutant mice to exhibit a progressive reduction in mitochondrial preprotein import correlating with defects of core mitochondrial functions like ATP-generation and respiration. In contrast to the strong effect of PINK1 on mitochondrial dynamics in Drosophila melanogaster and in spite of reduced expression of fission factor Mtp18, we show reduced fission and increased aggregation of mitochondria only under stress in PINK1-deficient mouse neurons.ConclusionThus, aging Pink1(-/-) mice show increasing mitochondrial dysfunction resulting in impaired neural activity similar to PD, in absence of overt neuronal death.

Se realizaron dos experimentos con 65 cerdos cruzados (Landrace- Hampshire-Duroc) en crecimiento para determinar la disponibilidad biológica relativa (DBR) de lisina y treonina en trigo (Triticum aestivum). En el experimento 1 se utilizaron 35 cerdos (27.8±3.61 kg peso vivo inicial) distribuidos en siete tratamientos con cinco repeticiones (tres machos y dos hembras en cada uno). Los tratamientos (T) fueron: T1) dieta base, 67% trigo + 30% almidón + vitaminas y minerales, 0.27% lisina; T2) + 0.05% L-lisina-HCl; T3) + 0.10% L-lisina-HCl; T4) + 0.15% L-lisina-HCl; T5) 77% trigo, 0.31% lisina; T6) 87% trigo, 0.35% lisina; T7) 97% trigo, 0.39% lisina. En el experimento 2 se usaron 30 cerdos (25.1±2.04 kg peso vivo inicial) distribuidos en cinco tratamientos con seis repeticiones (3 machos y 3 hembras en cada uno). Los tratamientos fueron: T1) dieta base, 67% trigo + 30% almidón + 0.86% L-lisina- HCl+ vitaminas y minerales, 0.23% L-treonina; T2) + 0.06% Ltreonina; T3) + 0.12% L-treonina; T4) 82% trigo + 15% almidón + 0.85% L-lisina-HCl; T5) 97% trigo + 0.80% L-lisina-HCl. Las dietas del T2 al T4 en experimento 1 y T2 y T3 en experimento 2, se definieron como Referencia, mientras que las T5 al T7 en experimento 1, y T4 y T5 en experimento 2 como Problema. El incremento en el contenido de trigo en las dietas problema se hizo en cantidades suficientes para igualar el contenido de lisina (experimento 1) o treonina (experimento 2) de las dietas de referencia correspondientes. En ambos experimentos todas las dietas se formularon para proveer todos los nutrientes en las cantidades requeridas, excepto para lisina (experimento 1) y treonina (experimento 2). La ganancia diaria de peso (GDP) y conversión alimenticia (CA) mejoraron linealmente (p0.01) al aumentar el contenido de lisina (experimento 1) y treonina (experimento 2) en la dieta. La DBR para lisina fue 90.2 y 93.7% y para treonina fue 65.2 y 79.8%, cuando se utilizaron la GDP y la CA como criterios de respuesta. La GDP fue el mejor estimador de la DBR de lisina, mientras que la CA lo fue para la DBR de treonina.

Molecular-dynamics simulations of the (0001) surface Of Cr2O3 were carried out in the [300-2800 K] range of temperatures using a classical Pauling-type pair potential. The analysis of the structural data shows a strong surface relaxation in agreement with experiment. Both static and dynamic surface properties indicate that a surface melting process occurs well below the melting point, which is estimated to be about 2500 K, in excellent agreement with the experimental value of 2556 K. The diffusive properties of this disordered phase are described and it is found that the main mechanism for diffusion involves hopping of surface atoms. Comisión Interministerial de Ciencia y Tecnología MAT97- 0717 y PB95-1247

El objetivo de esta memoria se centra en la obtención de una metodología que permita simular las propiedades estructurales y dinámicas de distintos óxidos metálicos presentes en materiales usados como refractarios. El método de la dinámica molecu lar es el único que permite estudiar propiedades dinámicas dependientes de la temperatura. Sin embargo, su aplicación al campo de los óxidos metálicos ha sido ciertamente escasa.Por ello y en primer lugar se describirán en el Capítulo II las bases física y matemática del método y las herramientas técnicas necesarias para abordar los problemas implicados en este tipo de sistemas. Especialmente se insistirá en aquéllas que han sido implementadas en el programa SIMULA con el que se han llevado a cabo las simulaciones.El Capítulo III se centra en el estudio de dos óxidos como son el corindón y el óxido de cromo, los cuales aportan el carácter refractario de algunos materiales. También se describirán las estructuras del óxido de lantano, y los compuestos que resultan de su combinación con los anteriores: LaAlO3 y LaCrO3, cuyo papel es el especial importancia como soporte catalíticos en el primer caso, y como inhibidor de la corrosión en el segundo. Se discutirá la calidad de los potenciales disponibles y propondremos el uso de nuevos juegos de potenciales que permitan la simulación de las propiedades estructurales y dinámicas de los mismos. En el Capítulo IV se abordan propiamente algunos procesos superficiales que tienen lugar cuando el corindón y el Cr2O3 se someten a altas temperaturas. Se estudia entonces el proceso de difusión que sufre y el papel del óxido de lantano cuando se adiciona.Por último, el Capítulo V se ocupa de la simulación del óxido de aluminio en su estado fundido, cuyas propiedades estructurales se han medido muy recientemente, y por ello constituye un interesante reto en la aplicación de nuestros potenciales.

La química de los carbenos metálicos constituye un interesante campo de estudio dentro de la química organometálica debido a que estos compuestos exhiben unas propiedades especiales inherentes a la presencia formal de un doble enlace metal-carbono. La nat

Membrane architecture is crucially important for mitochondrial function and integrity. The MICOS complex is located at crista junctions and determines cristae membrane morphology and the formation of crista junctions. Here we provide data of the bona fide MICOS subunit MIC26 for determining cristae morphology. MiRNA-mediated downregulation of MIC26 results in higher protein levels of MIC27 and in lower levels of Mic10. Using a miRNA-resistant form to MIC26 we show that this effect is specific to MIC26. Our data further demonstrate that depletion of MIC26 primarily affects the level of the 22kDa mitochondrial isoform of MIC26 but not the amount of the secreted 55kDa isoform of MIC26. Depletion of MIC27, however, increases secretion of the latter isoform. Overexpression of a myc-tagged version of MIC26 resulted in altered cristae morphology with swollen and partly vesicular cristae-structures.

Orientador: Daniela Zanchet Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Química Resumo: A necessidade de um combustível ambientalmente amigável e não dependente do petróleo move a chamada "economia do hidrogênio". A produção de hidrogênio a partir da reforma de bio-óleo tem atraído a atenção por ter balanço de CO2 igual a zero. O bio-óleo é constituído majoritariamente de água, etanol e ácidos de cadeia curta, e por isso, o etanol e o ácido acético são utilizados como moléculas modelos para se estudar a reforma catalítica do bio-óleo. O uso de metais não nobres, como Ni e Co, suportados sobre óxidos com baixas taxas de acumulação de carbono como o CeO2 são amplamente investigados e apontados como opções viáveis. Catalisadores com diferentes teores de Ni e Co suportados em nanoestruturas de CeO2 foram caracterizados e testados frente as reações de reforma a vapor de etanol (RVE) e ácido acético (RVHAc). A variação no teor dos metais impregnados proporcionou a formação de duas populações de espécies, uma de menor tamanho e maior contato com o CeO2 e outra com características bulk. Para os catalisadores de Ni, a presença de uma espécie não estequiométrica (Nisup) resultou em menor formação de CH4 e de depósitos de coque, que são produtos indesejados; por outro lado, resultou em uma rápida desativação em condições reacionais abaixo de 300 0C pela oxidação dessas pequenas partículas que são altamente reativas. No caso dos catalisadores impregnados com Co, houve a formação de duas espécies distintas de óxido de cobalto (Co3+ e Co2+), sendo a segunda favorecida principalmente na amostra com menor teor de metal, que a exemplo do Ni, depositou menos carbono em condições reacionais e se desativou mais rapidamente. Realizando os mesmos testes reacionais com a adição de excesso de H2, onde a oxidação das partículas menores não ocorre, foi observado que os catalisadores com 10 e 1% de metal apresentaram conversão e distribuição de produtos similares, sugerindo que as partículas menores são as mais ativas e desempenham papel principal no mecanismo reacional Abstract: The need for an environmentally friendly fuel and not dependent on the oil moves the so-called hydrogen economy. The production of hydrogen from bio-oil reforming has attracted attention by having a CO2 balance equal to zero. The bio-oil consists mainly of water, ethanol and short chain fatty acids, and therefore, ethanol and acetic acid have been used as model molecules for studying the catalytic reforming of bio-oil. The use of non-noble metals such as Ni and Co supported on oxides with low carbon accumulation rates as CeO2 have been widely investigated and identified as viable options. Catalysts with different Ni content and Co supported on CeO2 nanostructures were characterized and tested against the ethanol steam reforming (RVE) and acetic acid (RVHAc) reactions. The variation in the content of impregnated metals provided the formation of two populations of species, a smaller size and greater contact with the CeO2 and another with bulk characteristics. For Ni catalysts, the presence of a non-stoichiometric species (Nisup) decreased the formation of CH4 and coke deposits, which are unwanted products. On the other hand, it resulted in a rapid deactivation under reaction conditions below 300 0C by the oxidation of these small particles which were highly reactive. In the case of impregnated catalysts Co, there was the formation of two distinct species of cobalt oxide (Co3+ and Co2+) and the second one favored mainly in the sample with a lower metal content. As in the case of Ni, these species deposited less carbon under reaction conditions and deactivated faster. When performing the same reaction tests with the addition of excess H2, in which the oxidation of smaller particles does not occur, it was observed that the catalysts with 10 and 1% metal showed similar conversion and distribution of products, showing that the smallest particles are the most active and play a major role in the reaction mechanism Doutorado Química Inorgânica Doutor em Química CNPQ 140532/2012-9 CAPES 001

Orientador: Rodrigo Antonio Cormanich Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Química Resumo: Esta tese de doutorado é apresentada em dois capítulos que tratam de estudos físico-químicos de efeitos estereoeletrônicos em diferentes polímeros halogenados. No primeiro capítulo é apresentado o estudo dos fluoroalcanos multivicinais, especificamente dos n-fluoroalcanos com relações all-syn e all-anti e com cadeias carbônicas com 4 a 10 átomos centrais. Para estas moléculas, as geometrias helicoidais são mais estáveis que as geometrias zigzag, seguindo a tendência observada anteriormente nos perfluoroalcanos. Este trabalho utiliza o particionamento de energia da teoria NBO para mostrar que, no caso destas moléculas, o principal fator de estabilização da geometria helicoidal consiste nas interações eletrostáticas atrativas entre os átomos de F e H. Mais especificamente, as interações eletrostáticas 1,5-F···H são as principais responsáveis pela estabilização da geometria helicoidal, embora todas as interações eletrostáticas entre os átomos de F e H estabilizem a geometria helicoidal, independentemente da distância. O segundo capítulo apresenta o estudo de três classes diferentes de polímeros, os percloroalcanos, os perclorosilanos e os perfluorosilanos. No entanto, devido às particularidades que surgiram no estudo dos percloroalcanos, estes se tornaram o objeto de estudo mais interessante deste capítulo. Assim como as demais moléculas halogenadas citadas até o momento, tanto os percloroalcanos como os perfluoro e perclorosilanos são preferencialmente helicoidais. Realizando o particionamento de energia destas moléculas através da teoria NBO, constatou-se que para os perfluoro e perclorosilanos é observado um comportamento muito parecido com o já visto na literatura para os perfluoroalcanos, que têm sua geometria helicoidal estabilizada por interações hiperconjugativas. No entanto, no caso dos percloroalcanos essa tendência é invertida, com estabilização da geometria helicoidal pelas interações de Lewis. Porém, o elevado impedimento estérico inerente a essa classe de moléculas fez com que a investigação das interações responsáveis pela estabilização helicoidal fosse surpreendentemente complexa, já que os resultados detalhados de NBO foram inconclusivos acerca de qual interação era a responsável pela estabilização da geometria helicoidal. Partiu-se para a análise de parâmetros geométricos e para o aprofundamento da análise dos resultados de NBO, e, por fim, para o particionamento de energia através da teoria QTAIM. Com todos esses resultados em mãos foi possível concluir que as interações estéricas são as responsáveis pela estabilização helicoidal dos percloroalcanos. Embora possa parecer intuitivo que em uma molécula com elevado impedimento estérico as interações estéricas sejam as responsáveis pelo governo da geometria preferencial, a obtenção de evidências objetivas e numéricas que suportassem uma hipótese consistente demandou o emprego conjunto das teorias NBO e QTAIM, além da análise de parâmetros geométricos dos percloroalcanos Abstract: The present PhD thesis reports physicochemical studies of stereoelectronic effects on several halogenated polymers. The study of multivicinal fluoroalkanes is presented in the first chapter, which is focused in n-fluoroalkanes with all-syn and all-anti relationships and 4 to 10 carbon atoms in the backbone. For these molecules, helicoidal geometries are more stable than zigzag geometries, following perfluoroalkanes behavior. Then, NBO energy partitioning was used to show that attractive electrostatic interactions between F and H atoms are the most important stabilizing effects for helicoidal geometry. In fact, 1,5-F···H interactions are the most intense stabilizing interactions among all, despite all electrostatic interactions between F and H atoms favor helicoidal geometries regardless of distance. The second chapter brings three different classes of halogenated polymers, perchloroalkanes, perchlorosilanes and perfluorosilanes, which were investigated about their geometries. As perchloroalkanes have proved themselves specially hard to understand, they are the main object of this chapter. All of these molecules prefer helicoidal geometries over zigzag geometries, as well as previously studied perfluoroalkanes. According to the NBO theory energy partitioning, perfluoro and perchloroalkanes behave like perfluoroalkanes and have their helicoidal geometry stabilized by hyperconjugation interactions. On the other hand, perchloroalkanes have the opposite trend while their helicoidal geometry is stabilized by Lewis energy. However, detailed NBO energy partitioning has failed to indicate the most important interaction for helicoidal stabilization because of the extremely intense steric repulsions between Cl atoms. Thus, geometrical parameters were analysed, NBO results were deeply investigated and QTAIM energy decomposition was performed. This investigation leads to the conclusion that sterical interactions are the most important interactions to stabilize helicoidal geometry in perchloroalkanes. Despite it may seem natural that sterical interactions would be the driving forces in highly strained molecules, it was challenging to obtain numerical and inequivocal evidences of which would be most important interaction in stabilizing helicoidal geometry, and it has actually demanded the combination of NBO and QTAIM energy partitioning and geometrical parameters analysis Doutorado Química Orgânica Doutor em Ciências CAPES 001

Orientador: Rogerio Custodio Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Química Resumo: Esta tese combina a teoria do funcional de densidade com métodos compostos empregando ajustes empíricos e teóricos produzindo resultados próximos de níveis de cálculo de alto custo computacional. A aplicação dos funcionais adaptados foi avaliada para o cálculo de entalpias de formação. Especial ênfase foi dada ao ajuste de frequências vibracionais e aplicações da teoria do funcional de densidade no estudo da síntese de poliuretanos. Uma das possibilidades foi a otimização das energias de troca-correlação para funcionais de densidade que fossem híbridos, além de fórmulas alternativas para extrapolação de funções de base, dando resultados bem próximos de 2 kcal mol-1, para quase todos os funcionais testados. Outro estudo realizado foi o ajuste das frequências harmônicas para o cálculo de entalpias de formação. Em métodos compostos, ao invés de usar cálculo de frequência anarmônica, usa-se cálculos harmônicos ajustados através de um parâmetro para simular efeitos anarmônicos. Neste trabalho foi realizado um estudo de quanto esse ajuste afeta entalpias de formação para diferentes tipos de moléculas, empregando-se análise quimiométrica. O parâmetro de escalamento vibracional foi obtido para grupos de moléculas similares e tipo de funcional de densidade utilizado. Os resultados foram comparados com cálculos anarmônicos e indicam que usualmente o ajuste introduz correções além da anarmonicidade. Aplicou-se esses funcionais ajustados para o cálculo de pKa. Os resultados sugerem que pouco efeito foi observado nesta propriedade em relação aos cálculos sem correções. Um último estudo desse projeto, foi a síntese de poliuretanos. Cálculos baseados na teoria do funcional de densidade de diisocianatos com diferentes substituintes foram realizados para avaliar efeitos na estrutura e propriedades termoquímicas de tais polímeros. Estes resultados permitiram determinar quais isocianatos reagem de forma mais espontâneas com diferentes aminas, determinando a melhor combinação entre aminas e diisocianatos Abstract: This thesis combines density functional theory with composite methods employing empirical and theoretical adjustments producing results close to high-level computational cost. The modified functionals were evaluated with respect to the calculation of enthalpies of formation. Special emphasis was given to the adjustment of vibrational frequencies and applications of density functional theory in the study of polyurethane synthesis. One of the modifications carried out in the density functional theory was the optimization of exchange-correlation energies, in addition to alternative formulas for extrapolation of base functions, achieving results close to 2 kcal mol-1, for almost all functionals tested. Another study was the adjustment of harmonic frequencies for the calculation of enthalpies of formation. In composite methods, instead of using anharmonic frequency calculation, harmonic calculations are modified by a parameter to simulate anharmonic effects. In the present work, a study was carried out on how much this adjustment affects enthalpies of formation for different types of molecules, using chemometric analysis. The vibrational scaling parameter was obtained for groups of similar molecules and type of density functional used. The results were compared with anharmonic calculations and indicated that the adjustment usually introduces corrections beyond the anharmonicity. These adjusted functionals were applied for the calculation of pKa of monoprotic acids. The results suggested that little effect was observed on this property compared to uncorrected calculations. A final study of this thesis was related to the synthesis of polyurethanes. Calculations based on the density functional theory of diisocyanates with different substituents were performed to evaluate effects on the structure and thermochemical properties of such polymers. These results allowed us to determine which isocyanates react more spontaneously with different amines, determining the best combination between amines and diisocyanates Doutorado Físico-Química Doutora em Ciências CNPQ 142292/2017-6 CAPES 001 FAPESP 2013/08293-7; 2017/11485- 6

Orientador: Rogérico Custodio Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Química Resumo: Métodos compostos e extrapolação de funções de base ECBS, representam hoje metodologias eficientes para o cálculo de propriedades termoquímicas e eletrônicas, com uma exatidão próxima de 1 kcal mol-1 , sem comprometer o custo computacional. Neste trabalho, foram desenvolvidos cinco métodos compostos distintos, explorando a interpretação da série de Taylor numérica no cálculo da energia eletrônica, fórmulas de extrapolação de base DFT, e implementação de funções do tipo pseudopotencial. O primeiro método validado e denominado CBS-QB3-Taylor, desenvolvido a partir do método CBS-QB3 com erro médio absoluto de 0,83 kcal mol-1 para um conjunto de 123 energias. Fórmulas de extrapolação CBS foram exploradas no desenvolvimento de métodos compostos baseado nos funcionais B2PLYP e B3LYP com correções empíricas HLC e EnAt. Estes métodos foram aplicados com sucesso na descrição da entalpia padrão de formação de 248 espécies. Com um erro médio absoluto de 2,5 e 1,5 kcal mol-1 para B3LYP e B2PLYP respectivamente. O método CBS-QB3-Taylor, desenvolvido neste trabalho, e o método CBS-QB3 foram submetidos a implementação de funções do tipo pseudopotencial, dando origem aos métodos CBS-QB3-Taylor/CEP-31G(d)/CEP e CBS-QB3//CEP31G(d)/CEP. O método CBS-QB3-Taylor/CEP-31G(d)/CEP foi validado com base na descrição de 123 energias, com um erro médio absoluto de 1,06 kcal mol-1 contra 0,83 kcal mol-1 no método original, com uma redução significativa no custo computacional. O método CBS-QB3-Taylor/CEP-31G(d)/CEP foi validado com base na descrição de 410 energias retiradas do conjunto G3/05, com a mesma exatidão do método original CBS-QB3 1,7 kcal mol-1 . O conjunto de métodos desenvolvidos neste trabalho apresentam uma justificativa para o sucesso dos métodos compostos, demonstrando a equivalência na exatidão entre métodos descritos na literatura e métodos baseados na série de Taylor numérica Abstract: Composite methods and extrapolation formulas based on ECBS, represent efficient methodologies for thermochemical and electronic properties descriptions, with an accuracy close to 1 kcal mol-1 , without compromising the computational cost. In this work, five distinct composite methods were developed, exploring the interpretation of the numerical Taylor series in the calculation of electronic energy, extrapolation formulas based on DFT, and implementation of pseudopotential functions. The first validated method, called CBS-QB3-Taylor, developed from the CBS-QB3 method with an mean absolute error of 0.83 kcal mol-1 for a set of 123 energies. CBS extrapolation formulas were explored in the development of composite methods based on the functional B2PLYP and B3LYP with empirical corrections HLC and EnAt. These methods have been successfully applied to describe the standard enthalpy of formation of 248 species. With an mean absolute error of 2.5 and 1.5 kcal mol-1 for B3LYP and B2PLYP respectively. The CBS-QB3-Taylor method, developed in this work, and the CBSQB3 method were submitted to the implementation of pseudopotential functions, giving rise to the CBS-QB3-Taylor/CEP-31G(d)/CEP and CBS-QB3//CEP31G(d)/CEP methods. The CBS-QB3-Taylor/CEP-31G(d)/CEP method was validated based on the description of 123 energies, with an mean absolute error of 1.06 kcal mol-1 against 0.83 kcal mol-1 in the original method, with a significant reduction in computational cost. The CBS-QB3-Taylor/CEP-31G(d)/CEP method was validated based on the description of 410 energies taken from the G3/05 test set, with the same accuracy as the original CBS-QB3 1.7 kcal mol-1 method. The set of methods developed in this work presents a justification for the success of the composite methods, demonstrating the equivalence in the accuracy between methods described in the literature and methods based on the numerical Taylor series Doutorado Físico-Química Doutor em Ciências FAPESP 2013/08293-7; 2017/11485-6