Quantum chemical investigation on iodine oxides and their role in the formation of atmospheric aerosols

En esta contribución se presenta un estudio teórico de diferentes reacciones químicas entre óxidos de iodo y agua que pueden contribuir a la formación de partículas en la atmósfera. Mediante el uso de cálculos quimicocuánticos ab initio con tratamiento de la correlación electrónica se han obtenido propiedades termodinámicas para caracterizar esas reaccione

Rotation-Induced Breakdown of Torsional Quantum Control

Control of the torsional angles of nonrigid molecules is key for the development of emerging areas like molecular electronics and nanotechnology. Based on a rigorous calculation of the rotation-torsion-Stark energy levels of nonrigid biphenyl-like molecules, we show that, unlike previously believed, instantaneous rotation-torsion-Stark eigenstates of such molecules, interacting with a strong laser field, present a large degree of delocalization in the torsional coordinate even for the lowest energy states. This is due to a strong coupling between overall rotation and torsion leading to a breakdown of the torsional alignment. Thus, adiabatic control of changes on the planarity of this kind of molecule is essentially impossible unless the temperature is on the order of a few Kelvin

Rotation-induced breakdown of torsional quantum control

Control of the torsional angles of nonrigid molecules is key for the development of emerging areas like molecular electronics and nanotechnology. Based on a rigorous calculation of the rotation-torsion-Stark energy levels of nonrigid biphenyl-like molecules, we show that, unlike previously believed, instantaneous rotation-torsion-Stark eigenstates of such molecules, interacting with a strong laser field, present a large degree of delocalization in the torsional coordinate even for the lowest energy states. This is due to a strong coupling between overall rotation and torsion leading to a breakdown of the torsional alignment. Thus, adiabatic control of changes on the planarity of this kind of molecule is essentially impossible unless the temperature is on the order of a few Kelvin. © 2011 American Physical Society.Spanish Government MICINN research Grant No FIS2010-18799.Peer Reviewe

Un nuevo pseudopotencial con efectos relativistas : generación y aplicación en cálculos atómicos y moleculares

Tesis - Universidad Complutense de Madrid, 1986.Fac. de Ciencias QuímicasTRUEProQuestpu

Reuse of the transparency-related information posted on Spanish library and archive websites

This study addresses the types of formats and ease of reuse of transparency-related information available on the websites of 53 national public libraries and 53 provincial historic archives. Further to Spain's Transparency Act, reuse of public sector information is one of the elements comprising the right of access to information. Access and use must consequently be ensured to enable citizens and businesses to reuse all available data. The working methodology deployed here consisted in searching for, identifying and analysing the transparency-related documents carried on library and archive websites and the legal warnings governing their reuse. The findings revealed a wide variety of formats and rules governing reuse and indications of scant interest in these institutions in fostering the transparency and reuse of public information. Even when available, reusable information was normally found to be posted either separately from the data furnished by libraries and archives directly or positioned on pages or sections with complex access paths.The research reported was funded by the Spanish Ministry of Science and Innovation under Project RTI2018-095187-B-I00 and by ERDF programme AEI /10.13039/501100011033/ A way to make Europe

Spanish historic archives' use of websites as a management transparency vehicle

Against the backdrop of Spain's Transparency Act, this articlediscusses the pr esence or otherwise of a series of document types, proposed as management-related transparency indicators, on 61 (8 national and 53 provincial) historic archive websites. Although examples of good practice were identified, the information provided was found to be scant, in particular as regards lines of action, organisa-tional objectives and yearly reports. The information most commonly provided on the websites included the collection classification chart, service use regulations and citizen charters. The inference drawn was that archives, so intently focused on their role in the application of the Act by the organisations they serve, neglect their own administrative obligations in respect of its provisions. The recommendation is that as government-funded and subsidised public service institutions, historic archives should exercise transparency by furnishing the information stipulated in the Act on their websites

Mimotope mapping as a complementary strategy to define allergen IgE-epitopes: peach Pru p 3 allergen as a model.

Lipid transfer proteins (LTPs) are the major allergens of Rosaceae fruits in the Mediterranean area. Pru p 3, the LTP and major allergen of peach, is a suitable model for studying food allergy and amino acid sequences related with its IgE-binding capacity. In this work, we sought to map IgE mimotopes on the structure of Pru p 3, using the combination of a random peptide phage display library and a three-dimensional modelling approach. Pru p 3-specific IgE was purified from 2 different pools of sera from peach allergic patients grouped by symptoms (OAS-pool or SYS-pool), and used for screening of a random dodecapeptide phage display library. Positive clones were further confirmed by ELISA assays testing individual sera from each pool. Three-dimensional modelling allowed location of mimotopes based on analysis of electrostatic properties and solvent exposure of the Pru p 3 surface. Twenty-one phage clones were selected using Pru p 3-specific IgE, 9 of which were chosen using OAS-specific IgE while the other 12 were selected with systemic-specific IgE. Peptide alignments revealed consensus sequences for each pool: L37 R39 T40 P42 D43 R44 A46 P70 S76 P78 Y79 for OAS-IgE, and N35 N36 L37 R39 T40 D43 A46 S76 I77 P78 for systemic-IgE. These 2 consensus sequences were mapped on the same surface of Pru p 3, corresponding to the helix 2-loop-helix 3 region and part of the non-structured C-terminal coil. Thus, 2 relevant conformational IgE-binding regions of Pru p 3 were identified using a random peptide phage display library. Mimotopes can be used to study the interaction between allergens and IgE, and to accelerate the process to design new vaccines and new immunotherapy strategie

Identificación y caracterización de una deshalogenasa de Populus

Identificación en el genoma de Populus de una proteína con actividad deshalogenasa y análisis de su actividad enzimática

Ensayo metodológico de determinación de la heladicidad de hormigón estructural fabricado con árido reciclado

Esta comunicación presenta el ajuste de una metodología de determinación de la resistencia al hielodeshielo de hormigones estructurales fabricados con árido reciclado, la cual se está llevando a cabo por un grupo de trabajo integrado por profesores y estudiantes de las Escuelas Técnicas Superiores de Ingenieros de Minas e Industriales, de la Universidad Politécnica de Madrid, con el fin de evaluar la variación de las propiedades que sufren distintas dosificaciones de dichos hormigones cuando son sometidas a ensayos de heladicidad. Se realiza en primer lugar un estudio de la normativa existente, con el objetivo de definir tanto la duración de los ciclos como los criterios de degradación. Seguidamente se registra, mediante medidas de la velocidad de propagación de ultrasonidos las variaciones observadas en el hormigón. Al final de la puesta a punto de la técnica experimental se puede decir que se llegan a reproducir los ciclos de hielo-deshielo diseñados y se observa degradación del materia

Morphology of phase separated blends of poly(cyclohexyl methacrylate) with poly(vinyl acetate)

Blends of poly(vinyl acetate) (PVAc) and poly(cyclohexyl methacrylate) (PCHMA) labeled by copolymerization with 4-methacryloylamine-4′-nitrostilbene (Sb), with (1-pyrenylmethyl)methacrylate (Py) or with 3-(methacryloylamine)propyl-N-carbazole (Cbz), were prepared by casting dilute solutions in tetrahydrofurane (THF) or chloroform onto silanized glass plates. The resulting films were studied by epifluorescence microscopy, microfluorescence spectroscopy, DSC and optical microscopy. Epifluorescence micrography probes the chemical composition of the different regions in phase separated blends, with black areas corresponding to PVAc rich regions and colored areas corresponding to labeled PCHMA rich regions. The technique also visualizes primary and secondary morphologies, which depend on the composition of the polymer blend and on the casting solvent. Mixtures containing 80 wt % PCHMA show, in general, a bicontinuous primary morphology suggesting a spinodal demixing mechanism. Solvent effects are particularly relevant for 50% and 20% PCHMA samples showing morphologies composed of PCHMA rich domains, in a matrix of solvent-dependent compositions. Samples cast from chloroform are more homogeneous and the matrix is always highly fluorescent. In contrast, the domains of samples cast from THF are heterogeneous in size and shape and the matrix is non-fluorescent, being thus formed by nearly pure PVAc. Small voids are formed in the polymer-air interface. They are submicrometric for THF cast films and disappear with annealing at 122°C. For chloroform cast samples they are much less frequent and appear well ordered, forming a mostly hexatic two dimensional network.This work was supported by DCI (Spain) and EU (Brite-Euram) under grants BQU2000-0251 and BE-97-4672, respectively