| 1. |
- Ademuyiwa, Adesoji O., et al.
(författare)
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Determinants of morbidity and mortality following emergency abdominal surgery in children in low-income and middle-income countries
- 2016
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Ingår i: BMJ Global Health. - : BMJ Publishing Group Ltd. - 2059-7908. ; 1:4
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Tidskriftsartikel (refereegranskat)abstract
- Background: Child health is a key priority on the global health agenda, yet the provision of essential and emergency surgery in children is patchy in resource-poor regions. This study was aimed to determine the mortality risk for emergency abdominal paediatric surgery in low-income countries globally.Methods: Multicentre, international, prospective, cohort study. Self-selected surgical units performing emergency abdominal surgery submitted prespecified data for consecutive children aged <16 years during a 2-week period between July and December 2014. The United Nation's Human Development Index (HDI) was used to stratify countries. The main outcome measure was 30-day postoperative mortality, analysed by multilevel logistic regression.Results: This study included 1409 patients from 253 centres in 43 countries; 282 children were under 2 years of age. Among them, 265 (18.8%) were from low-HDI, 450 (31.9%) from middle-HDI and 694 (49.3%) from high-HDI countries. The most common operations performed were appendectomy, small bowel resection, pyloromyotomy and correction of intussusception. After adjustment for patient and hospital risk factors, child mortality at 30 days was significantly higher in low-HDI (adjusted OR 7.14 (95% CI 2.52 to 20.23), p<0.001) and middle-HDI (4.42 (1.44 to 13.56), p=0.009) countries compared with high-HDI countries, translating to 40 excess deaths per 1000 procedures performed.Conclusions: Adjusted mortality in children following emergency abdominal surgery may be as high as 7 times greater in low-HDI and middle-HDI countries compared with high-HDI countries. Effective provision of emergency essential surgery should be a key priority for global child health agendas.
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| 2. |
- Bernal, Ximena E., et al.
(författare)
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Empowering Latina scientists
- 2019
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Ingår i: Science. - : American Association for the Advancement of Science (AAAS). - 0036-8075 .- 1095-9203. ; 363:6429, s. 825-826
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Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)
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| 3. |
- González-Zapata, José Luis, et al.
(författare)
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Introducing random bio-terpene segments to high cis-polybutadiene : making elastomeric materials more sustainable
- 2020
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Ingår i: RSC Advances. - : Royal Society of Chemistry (RSC). - 2046-2069. ; 10:72, s. 44096-44102
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Tidskriftsartikel (refereegranskat)abstract
- In this work, we explore the statistical copolymerization of 1,3-butadiene with the terpenic monomers myrcene and farnesene, carried out via coordination polymerization using a neodymium-based ternary catalytic system. The resultant copolymers, poly(butadiene-co-myrcene) and poly(butadiene-co-farnesene), were synthesized at different monomer ratios, elucidating the influence of the bio-based monomer content over the kinetic variables, molecular and thermal properties, and the reactivity constants (Fineman-Ross and Kelen-Tudos methods) of the resultant copolymers. The results indicate that through the herein employed conditions, it is possible to obtain more sustainable high-cis (approximate to 95%) polybutadiene elastomers with random and tunable content of bio-based monomer. Moreover, the polymers exhibit fairly high molecular weights and a rather low dispersity index. Upon copolymerization, the T-g of high-cis PB can be shifted from -106 to -75 degrees C (farnesene) or -107 to -64 degrees C (myrcene), without altering the microstructure control. This work contributes to the development of more environmentally friendly elastomers, to form green rubber materials.
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| 4. |
- Aquilante, Francesco, et al.
(författare)
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Molcas 8 : New capabilities for multiconfigurational quantum chemical calculations across the periodic table
- 2016
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Ingår i: Journal of Computational Chemistry. - : Wiley. - 0192-8651 .- 1096-987X. ; 37:5, s. 506-541
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Tidskriftsartikel (refereegranskat)abstract
- In this report, we summarize and describe the recent unique updates and additions to the Molcas quantum chemistry program suite as contained in release version 8. These updates include natural and spin orbitals for studies of magnetic properties, local and linear scaling methods for the Douglas-Kroll-Hess transformation, the generalized active space concept in MCSCF methods, a combination of multiconfigurational wave functions with density functional theory in the MC-PDFT method, additional methods for computation of magnetic properties, methods for diabatization, analytical gradients of state average complete active space SCF in association with density fitting, methods for constrained fragment optimization, large-scale parallel multireference configuration interaction including analytic gradients via the interface to the Columbus package, and approximations of the CASPT2 method to be used for computations of large systems. In addition, the report includes the description of a computational machinery for nonlinear optical spectroscopy through an interface to the QM/MM package Cobramm. Further, a module to run molecular dynamics simulations is added, two surface hopping algorithms are included to enable nonadiabatic calculations, and the DQ method for diabatization is added. Finally, we report on the subject of improvements with respects to alternative file options and parallelization.
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| 5. |
- Hernandez-Hernandez, Vicente, et al.
(författare)
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APEX Millimeter Observations of Methanol Emission Toward High-mass Star-forming Cores
- 2019
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Ingår i: Astronomical Journal. - : American Astronomical Society. - 1538-3881 .- 0004-6256. ; 158:1
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Tidskriftsartikel (refereegranskat)abstract
- We present 247 GHz molecular line observations of methanol (CH3OH) toward 16 massive star-forming regions using the APEX telescope with an angular resolution of 25 ''. The sample covers a range of evolutionary states, including warm molecular cores (WMCs), hot molecular cores, and ultracompact H II regions. The hot cores, all of which include UC H II regions, show rich molecular line spectra, although the strength of different species and transitions varies from source to source. In contrast, the warm cores do not show significant molecular line emission. Multiple methanol transitions are detected toward nine of the hot cores; eight of these had enough transitions to use the rotation diagram method to estimate rotational temperatures and column densities. The temperatures lie in the range of 104-190 K and column densities from 3 x 10(16) to 7 x 10(18) cm(-2). Using the average methanol line parameters, we estimate virial masses, which fall in the range from 145 to 720 M-circle dot and proved to be significantly higher than the measured gas masses. We discuss possible scenarios to explain the chemical differences between hot cores and WMCs. One of the observed methanol lines, 4(2)-5(1)A(+) at 247.228 GHz, is predicted to show Class II maser emission, similar in intensity to previously reported J(0)-J(-1)E masers at 157 GHz. We did not find any clear evidence for maser emission among the observed sources, however, a weak maser in this line may exist in G345.01+1.79.
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| 6. |
- Tafoya, Daniel, 1981, et al.
(författare)
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First Images of the Molecular Gas around a Born-again Star Revealed by ALMA
- 2022
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Ingår i: Astrophysical Journal Letters. - : American Astronomical Society. - 2041-8213 .- 2041-8205. ; 925:1
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Tidskriftsartikel (refereegranskat)abstract
- Born-again stars allow probing stellar evolution in human timescales and provide the most promising path for the formation of hydrogen-deficient post-asymptotic giant branch objects, but their cold and molecular components remain poorly explored. Here we present ALMA observations of V 605 Aql that unveil for the first time the spatio-kinematic distribution of the molecular material associated with a born-again star. Both the continuum and molecular line emission exhibit a clumpy ring-like structure with a total extent of approximate to 1 '' in diameter. The bulk of the molecular emission is interpreted as being produced in a radially expanding disk-like structure with an expansion velocity v(exp) similar to 90 km s(-1) and an inclination i approximate to 60 degrees with respect to the line of sight. The observations also reveal a compact high-velocity component, v(exp) similar to 280 km s(-1), that is aligned perpendicularly to the expanding disk. This component is interpreted as a bipolar outflow with a kinematical age tau less than or similar to 20 yr, which could either be material that is currently being ejected from V 605 Aql, or is being dragged from the inner parts of the disk by a stellar wind. The dust mass of the disk is in the range M-dust similar to 0.2-8 x 10(-3) M-circle dot, depending on the dust absorption coefficient. The mass of the CO is MCO approximate to 1.1 x 10(-5) M-circle dot, which is more than three orders of magnitude larger than the mass of the other detected molecules. We estimate a C-12/C-13 ratio of 5.6 +/- 0.6, which is consistent with the single stellar evolution scenario in which the star experienced a very late thermal pulse instead of a nova-like event as previously suggested.
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| 7. |
- Valentini, Alessio, et al.
(författare)
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Optomechanical Control of Quantum Yield in Trans-Cis Ultrafast Photoisomerization of a Retinal Chromophore Model
- 2017
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Ingår i: Angewandte Chemie International Edition. - : WILEY-V C H VERLAG GMBH. - 1433-7851 .- 1521-3773. ; 56:14, s. 3842-3846
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Tidskriftsartikel (refereegranskat)abstract
- The quantum yield of a photochemical reaction is one of the most fundamental quantities in photochemistry, as it measures the efficiency of the transduction of light energy into chemical energy. Nature has evolved photoreceptors in which the reactivity of a chromophore is enhanced by its molecular environment to achieve high quantum yields. The retinal chromophore sterically constrained inside rhodopsin proteins represents an outstanding example of such a control. In a more general framework, mechanical forces acting on a molecular system can strongly modify its reactivity. Herein, we show that the exertion of tensile forces on a simplified retinal chromophore model provokes a substantial and regular increase in the trans-to-cis photoisomerization quantum yield in a counter-intuitive way, as these extension forces facilitate the formation of the more compressed cis photoisomer. A rationale for the mechanochemical effect on this photoisomerization mechanism is also proposed.
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| 8. |
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| 9. |
- Zapata-Arteaga, Osnat, et al.
(författare)
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Design Rules for Polymer Blends with High Thermoelectric Performance
- 2022
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Ingår i: Advanced Energy Materials. - : Wiley-V C H Verlag GMBH. - 1614-6832 .- 1614-6840. ; 12:19
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Tidskriftsartikel (refereegranskat)abstract
- A combinatorial study of the effect of in-mixing of various guests on the thermoelectric properties of the host workhorse polymer poly[2,5-bis(3-tetradecylthiophen-2-yl)thieno[3,2-b]thiophene] (PBTTT) is presented. Specifically, the composition and thickness for doped films of PBTTT blended with different polymers are varied. Some blends at guest weight fractions around 10-15% exhibit up to a fivefold increase in power factor compared to the reference material, leading to zT values around 0.1. Spectroscopic analysis of the charge-transfer species, structural characterization using grazing-incidence wide-angle X-ray scattering, differential scanning calorimetry, Raman, and atomic force microscopy, and Monte Carlo simulations are employed to determine that the key to improved performance is for the guest to promote long-range electrical connectivity and low disorder, together with similar highest occupied molecular orbital levels for both materials in order to ensure electronic connectivity are combined.
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| 10. |
- Zapata, Luis, et al.
(författare)
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Signatures of positive selection reveal a universal role of chromatin modifiers as cancer driver genes
- 2017
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Ingår i: Scientific Reports. - : Springer Science and Business Media LLC. - 2045-2322. ; 7
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Tidskriftsartikel (refereegranskat)abstract
- Tumors are composed of an evolving population of cells subjected to tissue-specific selection, which fuels tumor heterogeneity and ultimately complicates cancer driver gene identification. Here, we integrate cancer cell fraction, population recurrence, and functional impact of somatic mutations as signatures of selection into a Bayesian model for driver prediction. We demonstrate that our model, cDriver, outperforms competing methods when analyzing solid tumors, hematological malignancies, and pan-cancer datasets. Applying cDriver to exome sequencing data of 21 cancer types from 6,870 individuals revealed 98 unreported tumor type-driver gene connections. These novel connections are highly enriched for chromatin-modifying proteins, hinting at a universal role of chromatin regulation in cancer etiology. Although infrequently mutated as single genes, we show that chromatin modifiers are altered in a large fraction of cancer patients. In summary, we demonstrate that integration of evolutionary signatures is key for identifying mutational driver genes, thereby facilitating the discovery of novel therapeutic targets for cancer treatment.
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