Publicaciones
Publicaciones agradeciendo al NLHPC por el aporte con capacidad de cómputo a sus proyectos de investigación.
1501.
Ding, Mei; III, George E Cutsail; Aravena, Daniel; Amoza, Martín; Rouzières, Mathieu; Dechambenoit, Pierre; Losovyj, Yaroslav; Pink, Maren; Ruiz, Eliseo; Clérac, Rodolphe; Smith, Jeremy M
A low spin manganese (IV) nitride single molecule magnet Artículo de revista
En: Chem. Sci., vol. 7, no 9, pp. 6132–6140, 2016, ISSN: 2041-6520.
@article{ding_low_2016,
title = {A low spin manganese (IV) nitride single molecule magnet},
author = {Mei Ding and George E Cutsail III and Daniel Aravena and Martín Amoza and Mathieu Rouzières and Pierre Dechambenoit and Yaroslav Losovyj and Maren Pink and Eliseo Ruiz and Rodolphe Clérac and Jeremy M Smith},
url = {http://xlink.rsc.org/?DOI=C6SC01469K},
doi = {10.1039/C6SC01469K},
issn = {2041-6520},
year = {2016},
date = {2016-01-01},
journal = {Chem. Sci.},
volume = {7},
number = {9},
pages = {6132--6140},
abstract = {Structural, spectroscopic and magnetic methods have been used to characterize the tris(carbene)borate compound PhB(MesIm)3Mn≡N as a four-coordinate manganese(IV) complex with a low spin (S = 1/2) configuration. The slow relaxation of the magnetization in this complex, i.e. its single-molecule magnet (SMM) properties, is revealed under an applied dc field. Multireference quantum mechanical calculations indicate that this SMM behavior originates from an anisotropic ground doublet stabilized by spin-orbit coupling. Consistent theoretical and experiment data show that the resulting magnetization dynamics in this system is dominated by ground state quantum tunneling, while its temperature dependence is attributed to Raman relaxation.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Structural, spectroscopic and magnetic methods have been used to characterize the tris(carbene)borate compound PhB(MesIm)3Mn≡N as a four-coordinate manganese(IV) complex with a low spin (S = 1/2) configuration. The slow relaxation of the magnetization in this complex, i.e. its single-molecule magnet (SMM) properties, is revealed under an applied dc field. Multireference quantum mechanical calculations indicate that this SMM behavior originates from an anisotropic ground doublet stabilized by spin-orbit coupling. Consistent theoretical and experiment data show that the resulting magnetization dynamics in this system is dominated by ground state quantum tunneling, while its temperature dependence is attributed to Raman relaxation.
1502.
Mediavilla, D G; Figueroa, D
Assessment, sources and predictability of the swell wave power arriving to Chile Artículo de revista
En: Renewable Energy, pp. 1–12, 2016, ISSN: 18790682.
@article{mediavilla_assessment_2016,
title = {Assessment, sources and predictability of the swell wave power arriving to Chile},
author = {D G Mediavilla and D Figueroa},
url = {http://dx.doi.org/10.1016/j.renene.2017.03.014},
doi = {10.1016/j.renene.2017.03.014},
issn = {18790682},
year = {2016},
date = {2016-01-01},
journal = {Renewable Energy},
pages = {1--12},
abstract = {Located at the western border of South America, Chile lacks appreciable reservoirs of fossil fuels, and has begun an effort for developing renewable energies. As the wave power increases to the south, and the southern border of the Chilean Interconnected electrical network lies by 40??S, the zone around Chilo?? Island represents a unique opportunity for harvesting wave energy. Using results from a 20-year global numerical wave model we assessed the wave power and its variability for the Chilean coast, and we determined the sources of the swell arriving to the coast. Wave power and wave arriving direction increased rather steadily from 25 kW/m and SW at the northern Chile (???18??S) to 100 kW/m and W near the south (???54??S). A validated high resolution wave model was developed for the ocean around Chilo?? Island. Determination of wave generation zones allows foreseeing a potentially accurate forecast of wave energy for this area. Total wave power along 10% of the coastline of Chilo?? Island is of around 1800 MW-720 MW during the year. We postulate that wave energy harvesting could fulfill the electricity needs at the remote regions of Southern Chile.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Located at the western border of South America, Chile lacks appreciable reservoirs of fossil fuels, and has begun an effort for developing renewable energies. As the wave power increases to the south, and the southern border of the Chilean Interconnected electrical network lies by 40??S, the zone around Chilo?? Island represents a unique opportunity for harvesting wave energy. Using results from a 20-year global numerical wave model we assessed the wave power and its variability for the Chilean coast, and we determined the sources of the swell arriving to the coast. Wave power and wave arriving direction increased rather steadily from 25 kW/m and SW at the northern Chile (???18??S) to 100 kW/m and W near the south (???54??S). A validated high resolution wave model was developed for the ocean around Chilo?? Island. Determination of wave generation zones allows foreseeing a potentially accurate forecast of wave energy for this area. Total wave power along 10% of the coastline of Chilo?? Island is of around 1800 MW-720 MW during the year. We postulate that wave energy harvesting could fulfill the electricity needs at the remote regions of Southern Chile.
1503.
Vatter, By Benjamin
A structural model of hospital and insurer competition Tesis doctoral
2016.
@phdthesis{vatter_structural_2016,
title = {A structural model of hospital and insurer competition},
author = {By Benjamin Vatter},
year = {2016},
date = {2016-01-01},
abstract = {This paper studies a model of the health insurance market, in which insur- ers act as intermediaries between consumers and health care providers. Health insurers negotiate service prices with providers and later compete by setting pre- miums to a collection of health insurance plans. Building upon recent work by Gowrisankaran et al. (2015) and Ho and Lee (2013), I formulate a framework to study the interactions between upstream and downstream competition in the health care market. The model allows the analysis of both vertical and horizon- tal mergers in the market, while accounting for the downstream competition in premiums. This structural model is estimated using individual level data from the Chilean private health insurance market. The results are used to conduct a counter-factual analysis to study the effects of upstream vertical integration.},
keywords = {},
pubstate = {published},
tppubtype = {phdthesis}
}
This paper studies a model of the health insurance market, in which insur- ers act as intermediaries between consumers and health care providers. Health insurers negotiate service prices with providers and later compete by setting pre- miums to a collection of health insurance plans. Building upon recent work by Gowrisankaran et al. (2015) and Ho and Lee (2013), I formulate a framework to study the interactions between upstream and downstream competition in the health care market. The model allows the analysis of both vertical and horizon- tal mergers in the market, while accounting for the downstream competition in premiums. This structural model is estimated using individual level data from the Chilean private health insurance market. The results are used to conduct a counter-factual analysis to study the effects of upstream vertical integration.
1504.
Levin, Eugene; Lipatov, Lev; Siddikov, Marat
BFKL Pomeron with massive gluons and running coupling Artículo de revista
En: Physical Review D - Particles, Fields, Gravitation and Cosmology, vol. 94, no 9, pp. 1–14, 2016, ISSN: 15502368.
@article{levin_bfkl_2016,
title = {BFKL Pomeron with massive gluons and running coupling},
author = {Eugene Levin and Lev Lipatov and Marat Siddikov},
doi = {10.1103/PhysRevD.94.096004},
issn = {15502368},
year = {2016},
date = {2016-01-01},
journal = {Physical Review D - Particles, Fields, Gravitation and Cosmology},
volume = {94},
number = {9},
pages = {1--14},
abstract = {? 2016 American Physical Society.The purpose of this paper is to calculate the Pomeron intercepts from the BFKL equation with the running coupling constant and the gluon mass generated by the Higgs-like mechanism, and to estimate the influence of the infrared dynamics on the spectrum. We found that as in the massless case, the spectrum of positive Regge singularities is discrete and the leading Pomeron has a considerable dependence on nonperturbative effects. We cross-checked this result with finite element analysis, semiclassical approximation and variational methods and confirmed the infrared sensitivity of the leading Pomeron. This fact is related to the infrared instability of the BFKL equation in QCD, with a running coupling. The subleading poles have a mild sensitivity to the soft physics, and are well described by known semiclassical methods. Also for the first time we study the BFKL equation for the various running coupling prescriptions suggested in the literature.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
? 2016 American Physical Society.The purpose of this paper is to calculate the Pomeron intercepts from the BFKL equation with the running coupling constant and the gluon mass generated by the Higgs-like mechanism, and to estimate the influence of the infrared dynamics on the spectrum. We found that as in the massless case, the spectrum of positive Regge singularities is discrete and the leading Pomeron has a considerable dependence on nonperturbative effects. We cross-checked this result with finite element analysis, semiclassical approximation and variational methods and confirmed the infrared sensitivity of the leading Pomeron. This fact is related to the infrared instability of the BFKL equation in QCD, with a running coupling. The subleading poles have a mild sensitivity to the soft physics, and are well described by known semiclassical methods. Also for the first time we study the BFKL equation for the various running coupling prescriptions suggested in the literature.
1505.
Orellana, Walter; Menéndez-Proupin, Eduardo; Flores, Mauricio A
Chlorine impurities near stacking fault in CdTe Informe técnico
2016.
@techreport{orellana_chlorine_2016,
title = {Chlorine impurities near stacking fault in CdTe},
author = {Walter Orellana and Eduardo Menéndez-Proupin and Mauricio A Flores},
year = {2016},
date = {2016-01-01},
abstract = {Thin-film cadmium telluride (CdTe) is an important low-cost photovoltaic material. However, transmission electron microscopy has revealed high density of extended defects like stacking faults in as-grown CdTe samples. It has also been observed that the presence of chlorine (Cl) and its interaction with stacking faults plays an important role in the production of high efficiency thin-film CdTe solar cell. Here, we investigate the stability and electronic properties of the Cl impurity at a stacking-fault defect in CdTe, using density functional theory calculations, including hybrid functional. We find that the presence of the stacking fault removes the degeneracy of the valence band maximum, inducing a reduction of the bandgap of about 0.1 eV. When chlorine is incorporated close to the stacking fault, the substitutional ClTe has lower formation energy, showing a p-type characteristic. On the other hand, interstitial chlorine (Cli)showsthree stablesites withsimilar formation energies. Themost stableone islocated at the stackingfault center, exhibitingahalf-occupied midgap level.},
keywords = {},
pubstate = {published},
tppubtype = {techreport}
}
Thin-film cadmium telluride (CdTe) is an important low-cost photovoltaic material. However, transmission electron microscopy has revealed high density of extended defects like stacking faults in as-grown CdTe samples. It has also been observed that the presence of chlorine (Cl) and its interaction with stacking faults plays an important role in the production of high efficiency thin-film CdTe solar cell. Here, we investigate the stability and electronic properties of the Cl impurity at a stacking-fault defect in CdTe, using density functional theory calculations, including hybrid functional. We find that the presence of the stacking fault removes the degeneracy of the valence band maximum, inducing a reduction of the bandgap of about 0.1 eV. When chlorine is incorporated close to the stacking fault, the substitutional ClTe has lower formation energy, showing a p-type characteristic. On the other hand, interstitial chlorine (Cli)showsthree stablesites withsimilar formation energies. Themost stableone islocated at the stackingfault center, exhibitingahalf-occupied midgap level.
1506.
Garrido, José Matías; Cartes, Marcela; Mejía, Andrés
Coarse-grained theoretical modeling and molecular simulations of nitrogen + n-alkanes: (n-pentane, n-hexane, n-heptane, n-octane) Artículo de revista
En: Journal of Supercritical Fluids, pp. 1–8, 2016, ISSN: 08968446.
@article{garrido_coarse-grained_2016,
title = {Coarse-grained theoretical modeling and molecular simulations of nitrogen + n-alkanes: (n-pentane, n-hexane, n-heptane, n-octane)},
author = {José Matías Garrido and Marcela Cartes and Andrés Mejía},
url = {http://dx.doi.org/10.1016/j.supflu.2017.01.001},
doi = {10.1016/j.supflu.2017.01.001},
issn = {08968446},
year = {2016},
date = {2016-01-01},
journal = {Journal of Supercritical Fluids},
pages = {1--8},
abstract = {The variation of the interfacial tension (IFT) with the pressure and molecular chain length as well as the impact of the interfacial adsorption of nitrogen on IFT are described for four binary systems composed by n-alkanes (n-pentane, n-hexane, n-heptane, n-octane) pressurized by nitrogen.Calculations are based on the Square Gradient Theory (SGT) applied to the Statistical Associated Fluid Theory equation of state and Coarse-Grained Molecular Dynamics (MD) simulations. The molecular descriptors of pure fluids (chain length, repulsive/attractive exponents and size/energy scale) and the interfacial parameters involve in SGT are fully obtained by applying the corresponding states principia and scaling arguments. The approach used here only needs the critical temperature, acentric factor and a single data of the saturate liquid density of pure fluids, which implies that it is entirely predictive for mixtures.According to our results, the interfacial tensions of the binary mixtures decrease as the pressure increases. Particularly, the reduction of IFT with increasing pressure at isothermal conditions evidences adsorption of nitrogen at the n-alkane surface, a behavior that was clearly corroborated by analyzing the trend of concentration profiles and Gibbs adsorption isotherms. Results based on SGT and MD revel that as the molecular chain length increases (from n-pentane to n-octane), the surface activity increases and the interface width decreases, implying thus that the IFT of the mixture increases.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The variation of the interfacial tension (IFT) with the pressure and molecular chain length as well as the impact of the interfacial adsorption of nitrogen on IFT are described for four binary systems composed by n-alkanes (n-pentane, n-hexane, n-heptane, n-octane) pressurized by nitrogen.Calculations are based on the Square Gradient Theory (SGT) applied to the Statistical Associated Fluid Theory equation of state and Coarse-Grained Molecular Dynamics (MD) simulations. The molecular descriptors of pure fluids (chain length, repulsive/attractive exponents and size/energy scale) and the interfacial parameters involve in SGT are fully obtained by applying the corresponding states principia and scaling arguments. The approach used here only needs the critical temperature, acentric factor and a single data of the saturate liquid density of pure fluids, which implies that it is entirely predictive for mixtures.According to our results, the interfacial tensions of the binary mixtures decrease as the pressure increases. Particularly, the reduction of IFT with increasing pressure at isothermal conditions evidences adsorption of nitrogen at the n-alkane surface, a behavior that was clearly corroborated by analyzing the trend of concentration profiles and Gibbs adsorption isotherms. Results based on SGT and MD revel that as the molecular chain length increases (from n-pentane to n-octane), the surface activity increases and the interface width decreases, implying thus that the IFT of the mixture increases.
1507.
Martín-Rodríguez, Alejandro; Aravena, Daniel; Ruiz, Eliseo
DFT approaches to transport calculations in magnetic single-molecule devices Artículo de revista
En: Theoretical Chemistry Accounts, vol. 135, no 8, pp. 1–10, 2016, ISSN: 1432881X.
@article{martin-rodriguez_dft_2016,
title = {DFT approaches to transport calculations in magnetic single-molecule devices},
author = {Alejandro Martín-Rodríguez and Daniel Aravena and Eliseo Ruiz},
doi = {10.1007/s00214-016-1941-6},
issn = {1432881X},
year = {2016},
date = {2016-01-01},
journal = {Theoretical Chemistry Accounts},
volume = {135},
number = {8},
pages = {1--10},
abstract = {Electron transport properties of single-molecule devices based on the [Fe(tzpy)2(NCS)2] complex placed between two gold electrodes have been explored using three different atomistic DFT methods. This kind of single-molecule devices is quite appealing because they can present magnetoresistance effects at room temperature. The three employed computational approaches are: (i) self-consistent non-equilibrium Green functions (NEGF) with periodic models that can be described as the most accurate between the state-of-art methods, and two non-self-consistent NEGF approaches using either periodic or non-periodic description of the electrodes (ii and iii). The analysis of the transmission spectra obtained with the three methods indicates that they provide similar qualitative results. To obtain a reasonable agreement with the experimental data, it is mandatory to employ density functionals beyond the commonly employed GGA (i.e., hybrid functionals) or to include on-site corrections for the Coulomb repulsion (GGA+U method).},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Electron transport properties of single-molecule devices based on the [Fe(tzpy)2(NCS)2] complex placed between two gold electrodes have been explored using three different atomistic DFT methods. This kind of single-molecule devices is quite appealing because they can present magnetoresistance effects at room temperature. The three employed computational approaches are: (i) self-consistent non-equilibrium Green functions (NEGF) with periodic models that can be described as the most accurate between the state-of-art methods, and two non-self-consistent NEGF approaches using either periodic or non-periodic description of the electrodes (ii and iii). The analysis of the transmission spectra obtained with the three methods indicates that they provide similar qualitative results. To obtain a reasonable agreement with the experimental data, it is mandatory to employ density functionals beyond the commonly employed GGA (i.e., hybrid functionals) or to include on-site corrections for the Coulomb repulsion (GGA+U method).
1508.
Wladdimiro, Daniel; Gonzalez-cantergiani, Pablo; Hidalgo, Nicolas; Rosas, Erika
Disaster Management Platform to Support Real-time Analytics Informe técnico
Universidad de Santiago 2016.
@techreport{wladdimiro_disaster_2016,
title = {Disaster Management Platform to Support Real-time Analytics},
author = {Daniel Wladdimiro and Pablo Gonzalez-cantergiani and Nicolas Hidalgo and Erika Rosas},
year = {2016},
date = {2016-01-01},
pages = {8},
institution = {Universidad de Santiago},
abstract = {Every year, thousands of disasters impact the world, generating substantial loss in terms of lives and public infras- tructure. The recovery phase requires substantial money invest- ment for governments, in order to rebuild the affected region. To minimize the effects of a disaster, applications supporting decision-making through real-time analytics must be fast and accurate. These tools may be supported by stream processing systems that enable the real-time processing of structure-less data; however, their use and configuration require expert pro- gramming knowledge and a setup phase that could lead to loss relevant data. This work proposes a platform based on stream processing systems for supporting the analysis of large streams of data emitted in case the event of disasters. This platform facilitates deploying applications tailored for specific disaster scenarios, provides elasticity in case of changes in the amount of traffic and enables applying migration to increase robustness.We have built a study case to detect needs in case of an earthquake and discuss the properties of the system.},
keywords = {},
pubstate = {published},
tppubtype = {techreport}
}
Every year, thousands of disasters impact the world, generating substantial loss in terms of lives and public infras- tructure. The recovery phase requires substantial money invest- ment for governments, in order to rebuild the affected region. To minimize the effects of a disaster, applications supporting decision-making through real-time analytics must be fast and accurate. These tools may be supported by stream processing systems that enable the real-time processing of structure-less data; however, their use and configuration require expert pro- gramming knowledge and a setup phase that could lead to loss relevant data. This work proposes a platform based on stream processing systems for supporting the analysis of large streams of data emitted in case the event of disasters. This platform facilitates deploying applications tailored for specific disaster scenarios, provides elasticity in case of changes in the amount of traffic and enables applying migration to increase robustness.We have built a study case to detect needs in case of an earthquake and discuss the properties of the system.
1509.
Ruiz-Fernández, A R; López-Cascales, J J; Giner-Casares, J J; Araya-Maturana, R; Díaz-Baños, F G; Muñoz-Gacitúa, D; Weiss-López, B E
Effect of shape and bending modulus on the properties of nematic lyotropic liquid crystals Artículo de revista
En: RSC Adv., vol. 6, no 9, pp. 7455–7464, 2016, ISSN: 2046-2069.
@article{ruiz-fernandez_effect_2016,
title = {Effect of shape and bending modulus on the properties of nematic lyotropic liquid crystals},
author = {A R Ruiz-Fernández and J J López-Cascales and J J Giner-Casares and R Araya-Maturana and F G Díaz-Baños and D Muñoz-Gacitúa and B E Weiss-López},
url = {http://xlink.rsc.org/?DOI=C5RA24019K},
doi = {10.1039/C5RA24019K},
issn = {2046-2069},
year = {2016},
date = {2016-01-01},
journal = {RSC Adv.},
volume = {6},
number = {9},
pages = {7455--7464},
abstract = {Synovial liquid is a natural lubricant of articular joints, such as shoulders, knees and hips. Thus, the development of biocompatible lubricants that can be employed in medical prosthesis for artificial implants, and eventually in certain therapies against osteo-arthritis or rheumatoid-arthritis diseases, is of an undoubted importance. Lyotropic liquid crystals have been used in the synthesis of silica and metals containing regularly oriented nanoporous, to obtain oriented carbon nanotube materials, in several pharmaceutical applications, as membrane mimetics and in lubrication applications. In this context, a new nematic lyotropic liquid crystal has been developed based on tetradecyltrimethyl ammonium chloride (TTAC), decanol (DeOH), a natural mixture of lipids (PL) extracted from soybean and sodium chloride (NaCl), all dissolved in water. A 30% w/w increase in TTAC content respect a certain composition of reference produces a more than 24-fold increase in the macroscopic viscosity of the solution. To understand the molecular principles that explain this behavior, several experimental and theoretical studies have been carried out. In this regard, 2H-NMR quadrupole splittings of fully deuterated sodium dodecyl sulphate (SDS-d25) introduced as molecular probe, transmission electron microscopy (TEM), freeze fracture transmission electron microscopy (FF-TEM), cryogenic transmission electron microscopy (Cryo-TEM) and polarized light microscopy (PLM) were obtained. In addition, hydrodynamic studies determined how the enhancement in viscosity requires a change in the shape of the aggregate, from circular to elliptic. Finally, molecular dynamics simulations allowed to estimate how variations in the bending modulus, kb, can explain the observed tendency of the quadrupole splittings, on the basis of a modification in the flexibility of the aggregate.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Synovial liquid is a natural lubricant of articular joints, such as shoulders, knees and hips. Thus, the development of biocompatible lubricants that can be employed in medical prosthesis for artificial implants, and eventually in certain therapies against osteo-arthritis or rheumatoid-arthritis diseases, is of an undoubted importance. Lyotropic liquid crystals have been used in the synthesis of silica and metals containing regularly oriented nanoporous, to obtain oriented carbon nanotube materials, in several pharmaceutical applications, as membrane mimetics and in lubrication applications. In this context, a new nematic lyotropic liquid crystal has been developed based on tetradecyltrimethyl ammonium chloride (TTAC), decanol (DeOH), a natural mixture of lipids (PL) extracted from soybean and sodium chloride (NaCl), all dissolved in water. A 30% w/w increase in TTAC content respect a certain composition of reference produces a more than 24-fold increase in the macroscopic viscosity of the solution. To understand the molecular principles that explain this behavior, several experimental and theoretical studies have been carried out. In this regard, 2H-NMR quadrupole splittings of fully deuterated sodium dodecyl sulphate (SDS-d25) introduced as molecular probe, transmission electron microscopy (TEM), freeze fracture transmission electron microscopy (FF-TEM), cryogenic transmission electron microscopy (Cryo-TEM) and polarized light microscopy (PLM) were obtained. In addition, hydrodynamic studies determined how the enhancement in viscosity requires a change in the shape of the aggregate, from circular to elliptic. Finally, molecular dynamics simulations allowed to estimate how variations in the bending modulus, kb, can explain the observed tendency of the quadrupole splittings, on the basis of a modification in the flexibility of the aggregate.
1510.
Figueroa, Emilio A; Wachter, Javier A
Electronic stopping effects in molecular dynamics simulation of Tungsten Proceedings Article
En: XX Simposio Chileno de Física, pp. 1, 2016.
@inproceedings{figueroa_electronic_2016,
title = {Electronic stopping effects in molecular dynamics simulation of Tungsten},
author = {Emilio A Figueroa and Javier A Wachter},
year = {2016},
date = {2016-01-01},
booktitle = {XX Simposio Chileno de Física},
pages = {1},
keywords = {},
pubstate = {published},
tppubtype = {inproceedings}
}
1511.
Bartels, Jochen; Levin, Eugene; Siddikov, Marat
Energy spectrum of the electroweak Pomeron Artículo de revista
En: Physical Review D - Particles, Fields, Gravitation and Cosmology, vol. 94, no 5, pp. 1–17, 2016, ISSN: 15502368.
@article{bartels_energy_2016,
title = {Energy spectrum of the electroweak Pomeron},
author = {Jochen Bartels and Eugene Levin and Marat Siddikov},
doi = {10.1103/PhysRevD.94.053012},
issn = {15502368},
year = {2016},
date = {2016-01-01},
journal = {Physical Review D - Particles, Fields, Gravitation and Cosmology},
volume = {94},
number = {5},
pages = {1--17},
abstract = {In this paper we study the high energy behaviour of Electroweak Standard Model for a nonzero Weinberg angle $þeta$ W . We evaluate the spectrum of the electroweak pomeron and demonstrate that the leading intercept is given by α e.w. 4 ln 2 and does not depend on the mixing angle $þeta$ W . Due to its very small numerical value, we conclude that the high energy behaviour of electroweak theory cannot be discussed without including the QCD Pomeron which, at sufficiently large energies, will dominate.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
In this paper we study the high energy behaviour of Electroweak Standard Model for a nonzero Weinberg angle $þeta$ W . We evaluate the spectrum of the electroweak pomeron and demonstrate that the leading intercept is given by α e.w. 4 ln 2 and does not depend on the mixing angle $þeta$ W . Due to its very small numerical value, we conclude that the high energy behaviour of electroweak theory cannot be discussed without including the QCD Pomeron which, at sufficiently large energies, will dominate.
1512.
Paulpandi, Rajathi Queen; Ramasamy, Sivaraj; Paulraj, Mosae Selvakumar; Baños, Guillermo F Díaz; Villora, G; Cerón-Carrasco, José P; Pérez-Sánchez, Horacio; Enoch, Israel V Muthu Vijayan
Enhanced Zn2+ ion-sensing behavior of a benzothiazole derivative on encapsulation by β-cyclodextrin Artículo de revista
En: RSC Adv., vol. 6, no 19, pp. 15670–15677, 2016, ISSN: 2046-2069.
@article{paulpandi_enhanced_2016,
title = {Enhanced Zn2+ ion-sensing behavior of a benzothiazole derivative on encapsulation by β-cyclodextrin},
author = {Rajathi Queen Paulpandi and Sivaraj Ramasamy and Mosae Selvakumar Paulraj and Guillermo F Díaz Baños and G Villora and José P Cerón-Carrasco and Horacio Pérez-Sánchez and Israel V Muthu Vijayan Enoch},
url = {http://xlink.rsc.org/?DOI=C6RA01202G},
doi = {10.1039/C6RA01202G},
issn = {2046-2069},
year = {2016},
date = {2016-01-01},
journal = {RSC Adv.},
volume = {6},
number = {19},
pages = {15670--15677},
abstract = {We report, in this paper, a benzothiazole derivative which shows selective binding of zinc ions among a pool of metal ions and the enhanced selectivity of the same metal ion by the derivative in its b-cyclodextrin bound form. The Zn 2+ ion binding is studied using UV-visible absorption and fluorescence spectroscopy. The stoichiometry and binding mode of the benzothiazole derivative-b-cyclodextrin complex are determined using 1D and 2D NMR spectroscopic analysis. The cyclodextrin molecule slides over the benzothiazole derivative and resides above the aminomethyl group linking the benzothiazole and dihydroxyphenyl moieties. The site of binding of the Zn 2+ ion with the compound remains the same both in the compound's free and cyclodextrin-complexed forms. Molecular modeling studies were also carried out in order to obtain more details about the cyclodextrin-compound and Zn 2+ -compound interactions, and their results are in close agreement with obtained experimental data.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
We report, in this paper, a benzothiazole derivative which shows selective binding of zinc ions among a pool of metal ions and the enhanced selectivity of the same metal ion by the derivative in its b-cyclodextrin bound form. The Zn 2+ ion binding is studied using UV-visible absorption and fluorescence spectroscopy. The stoichiometry and binding mode of the benzothiazole derivative-b-cyclodextrin complex are determined using 1D and 2D NMR spectroscopic analysis. The cyclodextrin molecule slides over the benzothiazole derivative and resides above the aminomethyl group linking the benzothiazole and dihydroxyphenyl moieties. The site of binding of the Zn 2+ ion with the compound remains the same both in the compound's free and cyclodextrin-complexed forms. Molecular modeling studies were also carried out in order to obtain more details about the cyclodextrin-compound and Zn 2+ -compound interactions, and their results are in close agreement with obtained experimental data.
1513.
Ríos-González, J A; Menéndez-Proupin, E
Estudio teórico de CdTe dopado con bismuto Proceedings Article
En: XX Simposio Chileno de Física, pp. 1, 2016.
@inproceedings{rios-gonzalez_estudio_2016,
title = {Estudio teórico de CdTe dopado con bismuto},
author = {J A Ríos-González and E Menéndez-Proupin},
year = {2016},
date = {2016-01-01},
booktitle = {XX Simposio Chileno de Física},
pages = {1},
keywords = {},
pubstate = {published},
tppubtype = {inproceedings}
}
1514.
Aravena, Daniel; Venegas-Yazigi, Diego; Ruiz, Eliseo
Exchange Interactions on the Highest-Spin Reported Molecule: the Mixed-Valence Fe42 Complex Artículo de revista
En: Scientific Reports, vol. 6, no 1, pp. 23847, 2016, ISSN: 2045-2322.
@article{aravena_exchange_2016,
title = {Exchange Interactions on the Highest-Spin Reported Molecule: the Mixed-Valence Fe42 Complex},
author = {Daniel Aravena and Diego Venegas-Yazigi and Eliseo Ruiz},
url = {http://www.nature.com/articles/srep23847},
doi = {10.1038/srep23847},
issn = {2045-2322},
year = {2016},
date = {2016-01-01},
journal = {Scientific Reports},
volume = {6},
number = {1},
pages = {23847},
abstract = {The finding of high-spin molecules that could behave as conventional magnets has been one of the main challenges in Molecular Magnetism. Here, the exchange interactions, present in the highest-spin molecule published in the literature, Fe 42 , have been analysed using theoretical methods based on Density Functional Theory. The system with a total spin value S = 45 is formed by 42 iron centres containing 18 high-spin Fe III ferromagnetically coupled and 24 diamagnetic low-spin Fe II ions. The bridging ligands between the two paramagnetic centres are two cyanide ligands coordinated to the diamagnetic Fe II cations. Calculations were performed using either small Fe 4 or Fe 3 models or the whole Fe 42 complex, showing the presence of two different ferromagnetic couplings between the paramagnetic Fe III centres. Finally, Quantum Monte Carlo simulations for the whole system were carried out in order to compare the experimental and simulated magnetic susceptibility curves from the calculated exchange coupling constants with the experimental one. This comparison allows for the evaluation of the accuracy of different exchange-correlation functionals to reproduce such magnetic properties. A major goal in the field of Molecular Magnetism is the synthesis of molecules that can play a similar role to conventional magnet (metals or alloys). These molecular systems can provide with new functionalities, such as solubility, photochemical properties and lighter storage units among others 1,2 . The discovery in 1992 of the single-molecule magnet (SMM) behaviour of the Mn 12 molecule, which behaves as a magnet at very low temper-atures, directed the search towards high-spin molecules 3,4 . The energy barrier that fixes the orientation of the spin providing the behaviour as a magnet is equal to textbarDtextbar·S 2 ; being D the the zero-field splitting parameter and S the total spin value 5 . Over the years, the quest to increase the blocking temperature of only 2 K for the Mn 12 (S = 10) 6 has lead towards the syntheses of a large variety of polynuclear complexes with ferromagnetic or ferrimagnetic interactions, aiming to achieve larger values of the total spin 7,8 . Thus, reaching high-spin molecules has been one of the main challenges in this research field. Few years after the discovery of the SMM behaviour, in 1995, a Fe 19 complex was characterized with S = 33/2 being the spin record during the following five years 9,10 . This value was surpassed in 2000 by some heteronuclear Mn 9 M 6 (M = Mo and W) complexes with a total spin of 39/2, respec-tively 11,12 . Initially, a spin of 51/2 was assigned to one of them, the Mn 9 W 6 system, although lately it was corrobo-rated the ferromagnetic nature of the interactions by using theoretical methods with a resulting value of 39/2 for the total spin as well as its analogous with Mo 13 . Few years later, in 2004, the value of S = 51/2 was reached by a Mn 25 complex containing one Mn IV , eighteen Mn III and six Mn II centres 14 . It is worth noting that in such system, the maximum expected S value for a parallel alignment of all the spins would give an S = 105/2. Thus, ferrimag-netic or antiferromagnetic interactions were assumed within the complex. Lately in 2007, the same research group reported another Mn 25 complex with a total spin of 61/2 by replacing the azido ligands of the aforementioned Mn 25 complex by N,O-chelating groups 15},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The finding of high-spin molecules that could behave as conventional magnets has been one of the main challenges in Molecular Magnetism. Here, the exchange interactions, present in the highest-spin molecule published in the literature, Fe 42 , have been analysed using theoretical methods based on Density Functional Theory. The system with a total spin value S = 45 is formed by 42 iron centres containing 18 high-spin Fe III ferromagnetically coupled and 24 diamagnetic low-spin Fe II ions. The bridging ligands between the two paramagnetic centres are two cyanide ligands coordinated to the diamagnetic Fe II cations. Calculations were performed using either small Fe 4 or Fe 3 models or the whole Fe 42 complex, showing the presence of two different ferromagnetic couplings between the paramagnetic Fe III centres. Finally, Quantum Monte Carlo simulations for the whole system were carried out in order to compare the experimental and simulated magnetic susceptibility curves from the calculated exchange coupling constants with the experimental one. This comparison allows for the evaluation of the accuracy of different exchange-correlation functionals to reproduce such magnetic properties. A major goal in the field of Molecular Magnetism is the synthesis of molecules that can play a similar role to conventional magnet (metals or alloys). These molecular systems can provide with new functionalities, such as solubility, photochemical properties and lighter storage units among others 1,2 . The discovery in 1992 of the single-molecule magnet (SMM) behaviour of the Mn 12 molecule, which behaves as a magnet at very low temper-atures, directed the search towards high-spin molecules 3,4 . The energy barrier that fixes the orientation of the spin providing the behaviour as a magnet is equal to textbarDtextbar·S 2 ; being D the the zero-field splitting parameter and S the total spin value 5 . Over the years, the quest to increase the blocking temperature of only 2 K for the Mn 12 (S = 10) 6 has lead towards the syntheses of a large variety of polynuclear complexes with ferromagnetic or ferrimagnetic interactions, aiming to achieve larger values of the total spin 7,8 . Thus, reaching high-spin molecules has been one of the main challenges in this research field. Few years after the discovery of the SMM behaviour, in 1995, a Fe 19 complex was characterized with S = 33/2 being the spin record during the following five years 9,10 . This value was surpassed in 2000 by some heteronuclear Mn 9 M 6 (M = Mo and W) complexes with a total spin of 39/2, respec-tively 11,12 . Initially, a spin of 51/2 was assigned to one of them, the Mn 9 W 6 system, although lately it was corrobo-rated the ferromagnetic nature of the interactions by using theoretical methods with a resulting value of 39/2 for the total spin as well as its analogous with Mo 13 . Few years later, in 2004, the value of S = 51/2 was reached by a Mn 25 complex containing one Mn IV , eighteen Mn III and six Mn II centres 14 . It is worth noting that in such system, the maximum expected S value for a parallel alignment of all the spins would give an S = 105/2. Thus, ferrimag-netic or antiferromagnetic interactions were assumed within the complex. Lately in 2007, the same research group reported another Mn 25 complex with a total spin of 61/2 by replacing the azido ligands of the aforementioned Mn 25 complex by N,O-chelating groups 15
1515.
Cortés-Arriagada, Diego
Expanding the environmental applications of metal (Al, Ti, Mn, Fe) doped graphene: adsorption and removal of 1,4-dioxane Artículo de revista
En: Phys. Chem. Chem. Phys., vol. 18, no 47, pp. 32281–32292, 2016, ISSN: 1463-9076.
@article{cortes-arriagada_expanding_2016,
title = {Expanding the environmental applications of metal (Al, Ti, Mn, Fe) doped graphene: adsorption and removal of 1,4-dioxane},
author = {Diego Cortés-Arriagada},
url = {http://xlink.rsc.org/?DOI=C6CP07311E},
doi = {10.1039/C6CP07311E},
issn = {1463-9076},
year = {2016},
date = {2016-01-01},
journal = {Phys. Chem. Chem. Phys.},
volume = {18},
number = {47},
pages = {32281--32292},
abstract = {The potential applications of Al, Ti, Mn and Fe-doped graphene for environmental remediation of 1,4-dioxane (a critical pollutant and toxic compound) are analyzed in detail in the framework of density functional theory calculations. 1,4-Dioxane is a highly mobile and soluble pollutant and developing new strategies for its adsorption and subsequent removal becomes an important issue. All the systems were fully optimized and analyzed in their most stable spin states. The results determined that the proposed doped-graphene materials enhance the interaction with 1,4-dioxane compared to intrinsic graphene, with adsorption energies in the range of 1.2–1.6 eV. The high stability of the adsorbent–dioxane interactions is fully discussed in terms of chemical metal–dioxane binding, charge transfer and long-range interactions. The adsorbent–dioxane adsorption is also accompanied by changes in the electronic structure with respect to the isolated substrates, which are larger for Mn and Fe as dopants. Ab initio molecular dynamics simulations also show that the adsorbent–adsorbate interactions remain strong at room temperature (300 K). Finally, implicit/explicit solvent methodologies were implemented to get insights into the effects of aqueous environments on the adsorption strength, which shows the high stability of interaction in water, sorting the sorption efficiency as AlG E FeG 4 MnG E TiG. From these new insights, Al, Ti, Mn and Fe-doped graphene emerge as new potential materials to be applied in technologies related to the removal of 1,4-dioxane.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The potential applications of Al, Ti, Mn and Fe-doped graphene for environmental remediation of 1,4-dioxane (a critical pollutant and toxic compound) are analyzed in detail in the framework of density functional theory calculations. 1,4-Dioxane is a highly mobile and soluble pollutant and developing new strategies for its adsorption and subsequent removal becomes an important issue. All the systems were fully optimized and analyzed in their most stable spin states. The results determined that the proposed doped-graphene materials enhance the interaction with 1,4-dioxane compared to intrinsic graphene, with adsorption energies in the range of 1.2–1.6 eV. The high stability of the adsorbent–dioxane interactions is fully discussed in terms of chemical metal–dioxane binding, charge transfer and long-range interactions. The adsorbent–dioxane adsorption is also accompanied by changes in the electronic structure with respect to the isolated substrates, which are larger for Mn and Fe as dopants. Ab initio molecular dynamics simulations also show that the adsorbent–adsorbate interactions remain strong at room temperature (300 K). Finally, implicit/explicit solvent methodologies were implemented to get insights into the effects of aqueous environments on the adsorption strength, which shows the high stability of interaction in water, sorting the sorption efficiency as AlG E FeG 4 MnG E TiG. From these new insights, Al, Ti, Mn and Fe-doped graphene emerge as new potential materials to be applied in technologies related to the removal of 1,4-dioxane.
1516.
Cerón-Carrasco, José P; Den-Haan, Helena; Peña-García, Jorge; Contreras-García, Julia; Pérez-Sánchez, Horacio
Exploiting the cyclodextrins ability for antioxidants encapsulation: A computational approach to carnosol and carnosic acid embedding Artículo de revista
En: Computational and Theoretical Chemistry, vol. 1077, pp. 65–73, 2016, ISSN: 2210271X.
@article{ceron-carrasco_exploiting_2016,
title = {Exploiting the cyclodextrins ability for antioxidants encapsulation: A computational approach to carnosol and carnosic acid embedding},
author = {José P Cerón-Carrasco and Helena Den-Haan and Jorge Peña-García and Julia Contreras-García and Horacio Pérez-Sánchez},
doi = {10.1016/j.comptc.2015.10.028},
issn = {2210271X},
year = {2016},
date = {2016-01-01},
journal = {Computational and Theoretical Chemistry},
volume = {1077},
pages = {65--73},
abstract = {Cyclodextrins (CD) are widely used as encapsulation agents for bioactive molecules. Here, we use docking and quantum chemical calculations to ascertain the capability of the three available CDs (α-, β- and γ-CD) to encapsulate carnosol and carnosic acid, which are the most important antioxidants present in the rosemary extract. Docking is revealed as an efficient tool to rank best suited candidates as it quickly discards the molecules that do not fit into CDs cavity. However, more accurate quantum calculations are required to refine the molecular structure as well as to provide reliable interaction energies. According to the reported data, further investigations into the encapsulation of the rosemary extract should be focused on β- and γ-CD rather than in the smaller α-CD, specially if one looks to efficiently preserve their high antioxidant activity.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Cyclodextrins (CD) are widely used as encapsulation agents for bioactive molecules. Here, we use docking and quantum chemical calculations to ascertain the capability of the three available CDs (α-, β- and γ-CD) to encapsulate carnosol and carnosic acid, which are the most important antioxidants present in the rosemary extract. Docking is revealed as an efficient tool to rank best suited candidates as it quickly discards the molecules that do not fit into CDs cavity. However, more accurate quantum calculations are required to refine the molecular structure as well as to provide reliable interaction energies. According to the reported data, further investigations into the encapsulation of the rosemary extract should be focused on β- and γ-CD rather than in the smaller α-CD, specially if one looks to efficiently preserve their high antioxidant activity.
1517.
Flores, Mauricio A; Orellana, Walter; Menéndez-Proupin, E
First-principles DFT+GW study of O-doped CdTe Artículo de revista
En: XX Simposio Chileno de Física, pp. 1, 2016.
@article{flores_first-principles_2016,
title = {First-principles DFT+GW study of O-doped CdTe},
author = {Mauricio A Flores and Walter Orellana and E Menéndez-Proupin},
year = {2016},
date = {2016-01-01},
journal = {XX Simposio Chileno de Física},
pages = {1},
abstract = {Cadmium telluride (CdTe) is one of the few II-VI semiconductors that can be do- ped both n- and p-type. Due to their lar- ge band gap and good mobility, CdTe and its alloys have become of great importan- ce in a wide range of applications including photovoltaics as well as room temperature X-ray and gamma-ray detection. However, harmful deep-energy levels derived from Te antisite (TeCd) are commonly found in as- grown samples. In photovoltaics, CdTe is a promising semiconductors due to its near- optimum band gap of about 1.5 eV, high absorption coefficient, and low manufactu- ring cost [1], which have made it a very im- portant energy material.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Cadmium telluride (CdTe) is one of the few II-VI semiconductors that can be do- ped both n- and p-type. Due to their lar- ge band gap and good mobility, CdTe and its alloys have become of great importan- ce in a wide range of applications including photovoltaics as well as room temperature X-ray and gamma-ray detection. However, harmful deep-energy levels derived from Te antisite (TeCd) are commonly found in as- grown samples. In photovoltaics, CdTe is a promising semiconductors due to its near- optimum band gap of about 1.5 eV, high absorption coefficient, and low manufactu- ring cost [1], which have made it a very im- portant energy material.
1518.
Elicer-Cortés, J
Gasification of Biomass in an Updraft Fixed Bed Reactor: Effect of Viscous Models Artículo de revista
En: Journal of Advanced Thermal Science Research, vol. 3, no 2, pp. 46–57, 2016, ISSN: 24095826.
@article{elicer-cortes_gasification_2016,
title = {Gasification of Biomass in an Updraft Fixed Bed Reactor: Effect of Viscous Models},
author = {J Elicer-Cortés},
url = {http://www.avantipublishers.com/downloads/jatsrv3n2a1/},
doi = {10.15377/2409-5826.2016.03.02.01},
issn = {24095826},
year = {2016},
date = {2016-01-01},
journal = {Journal of Advanced Thermal Science Research},
volume = {3},
number = {2},
pages = {46--57},
abstract = {A numerical study to investigate the influence of viscous models in the biomass gasification in an updraft fixed bed reactor is presented. The unsteady simulations were performed using finite volume method of ANSYS Fluent. A twodimensional axisymmetric transient model was used to simulate the biomass gasification process. The model is based on the Euler-Euler multiphase formulation. The reactive gas-solid flow considers both homogeneous and heterogeneous reactions (drying, pyrolysis, combustion and gasification). Source terms and chemical kinetics are incorporated into the code using user-defined functions programmed in C. Results are validated with experimental data available in the literature for gasification in a continuous reactor. Temperatures and mole fractions of CO, CO2, CH4, Tar, and H2 at the reactor exit are in good agreement with the experimental measurements. Laminar model is agreed with experimental data for net calorific value, however, discrepancies are observed when the k-e mixture model is used. This work provides a methodology for studying gasification in fixed beds using a commercial CFD code which can be used in gasifier design, analysis, and optimization.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
A numerical study to investigate the influence of viscous models in the biomass gasification in an updraft fixed bed reactor is presented. The unsteady simulations were performed using finite volume method of ANSYS Fluent. A twodimensional axisymmetric transient model was used to simulate the biomass gasification process. The model is based on the Euler-Euler multiphase formulation. The reactive gas-solid flow considers both homogeneous and heterogeneous reactions (drying, pyrolysis, combustion and gasification). Source terms and chemical kinetics are incorporated into the code using user-defined functions programmed in C. Results are validated with experimental data available in the literature for gasification in a continuous reactor. Temperatures and mole fractions of CO, CO2, CH4, Tar, and H2 at the reactor exit are in good agreement with the experimental measurements. Laminar model is agreed with experimental data for net calorific value, however, discrepancies are observed when the k-e mixture model is used. This work provides a methodology for studying gasification in fixed beds using a commercial CFD code which can be used in gasifier design, analysis, and optimization.
1519.
Aravena, Daniel; Neese, Frank; Pantazis, Dimitrios A
Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides Artículo de revista
En: Journal of Chemical Theory and Computation, vol. 12, no 3, pp. 1148–1156, 2016, ISSN: 15499626.
@article{aravena_improved_2016,
title = {Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides},
author = {Daniel Aravena and Frank Neese and Dimitrios A Pantazis},
doi = {10.1021/acs.jctc.5b01048},
issn = {15499626},
year = {2016},
date = {2016-01-01},
journal = {Journal of Chemical Theory and Computation},
volume = {12},
number = {3},
pages = {1148--1156},
abstract = {Improved versions of the segmented all-electron relativistically contracted (SARC) basis sets for the lanthanides are presented. The second-generation SARC2 basis sets maintain efficient construction of their predecessors and their individual adaptation to the DKH2 and ZORA Hamiltonians, but feature exponents optimized with a completely new orbital shape fitting procedure and a slightly expanded f space that results in sizable improvement in CASSCF energies and in significantly more accurate prediction of spin–orbit coupling parameters. Additionally, an extended set of polarization/correlation functions is constructed that is appropriate for multireference correlated calculations and new auxiliary basis sets for use in resolution-of-identity (density-fitting) approximations in combination with both DFT and wave function based treatments. Thus, the SARC2 basis sets extend the applicability of the first-generation DFT-oriented basis sets to routine all-electron wave function-based treatments of lanthanide complexes. The new basis sets are benchmarked with respect to excitation energies, radial distribution functions, optimized geometries, orbital eigenvalues, ionization potentials, and spin–orbit coupling parameters of lanthanide systems and are shown to be suitable for the description of magnetic and spectroscopic properties using both DFT and multireference wave function-based methods.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Improved versions of the segmented all-electron relativistically contracted (SARC) basis sets for the lanthanides are presented. The second-generation SARC2 basis sets maintain efficient construction of their predecessors and their individual adaptation to the DKH2 and ZORA Hamiltonians, but feature exponents optimized with a completely new orbital shape fitting procedure and a slightly expanded f space that results in sizable improvement in CASSCF energies and in significantly more accurate prediction of spin–orbit coupling parameters. Additionally, an extended set of polarization/correlation functions is constructed that is appropriate for multireference correlated calculations and new auxiliary basis sets for use in resolution-of-identity (density-fitting) approximations in combination with both DFT and wave function based treatments. Thus, the SARC2 basis sets extend the applicability of the first-generation DFT-oriented basis sets to routine all-electron wave function-based treatments of lanthanide complexes. The new basis sets are benchmarked with respect to excitation energies, radial distribution functions, optimized geometries, orbital eigenvalues, ionization potentials, and spin–orbit coupling parameters of lanthanide systems and are shown to be suitable for the description of magnetic and spectroscopic properties using both DFT and multireference wave function-based methods.
1520.
Muñoz-Becerra, Karina; Aravena, Daniel; Ruiz, Eliseo; Spodine, Evgenia; Soto-Donoso, Nicolas; Paredes-Garcia, Veronica; Venegas-Yazigi, Diego
Models to Predict the Magnetic Properties of Single- and Multiple-Bridged Phosphate Cu II Systems: A Theoretical DFT Insight Artículo de revista
En: Inorg. Chem. Front., 2016, ISSN: 2052-1553.
@article{munoz-becerra_models_2016,
title = {Models to Predict the Magnetic Properties of Single- and Multiple-Bridged Phosphate Cu II Systems: A Theoretical DFT Insight},
author = {Karina Muñoz-Becerra and Daniel Aravena and Eliseo Ruiz and Evgenia Spodine and Nicolas Soto-Donoso and Veronica Paredes-Garcia and Diego Venegas-Yazigi},
url = {http://pubs.rsc.org/en/Content/ArticleLanding/2016/QI/C6QI00394J},
doi = {10.1039/C6QI00394J},
issn = {2052-1553},
year = {2016},
date = {2016-01-01},
journal = {Inorg. Chem. Front.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1521.
Guevara, Katherine Deneken
Optimización del proceso de simulación para un test de bondad de ajuste usando las técnicas computacionales de paralelización disponibles en el lenguaje de programación R Tesis doctoral
Universidad del Bío-Bío, 2016.
@phdthesis{deneken_guevara_optimizacion_2016,
title = {Optimización del proceso de simulación para un test de bondad de ajuste usando las técnicas computacionales de paralelización disponibles en el lenguaje de programación R},
author = {Katherine Deneken Guevara},
year = {2016},
date = {2016-01-01},
school = {Universidad del Bío-Bío},
abstract = {Los datos de conteo bivariados surgen en varias disciplinas diferentes y la Distribución Poisson Bivariada (DPB), siendo una generalización de la Distribución de Poisson (DP), juega un rol importante al momento de modelarlos, siempre que dichos datos presenten una correlación no negativa. Un aspecto crucial de cualquier análisis de datos es contrastar la bondad de ajuste del modelo supuesto. Novoa-Muñoz & Jiménez-Gamero, 2014 propusieron tests de bondad de ajuste consistente para la DPB que para aproximar la distribución nula de los estadísticos involucrados emplea el método bootstrap paramétrico el cual requiere mucho tiempo de simulación. En este trabajo se experimenta el uso de técnicas de programación en paralelo mediante el lenguaje de programación R aplicados a la simulación del error tipo I del test Rn,w ˆ($þeta$n) propuesto por los autores ya mencionados, utilizando el clúster Leftraru de NLHPC.},
keywords = {},
pubstate = {published},
tppubtype = {phdthesis}
}
Los datos de conteo bivariados surgen en varias disciplinas diferentes y la Distribución Poisson Bivariada (DPB), siendo una generalización de la Distribución de Poisson (DP), juega un rol importante al momento de modelarlos, siempre que dichos datos presenten una correlación no negativa. Un aspecto crucial de cualquier análisis de datos es contrastar la bondad de ajuste del modelo supuesto. Novoa-Muñoz & Jiménez-Gamero, 2014 propusieron tests de bondad de ajuste consistente para la DPB que para aproximar la distribución nula de los estadísticos involucrados emplea el método bootstrap paramétrico el cual requiere mucho tiempo de simulación. En este trabajo se experimenta el uso de técnicas de programación en paralelo mediante el lenguaje de programación R aplicados a la simulación del error tipo I del test Rn,w ˆ($þeta$n) propuesto por los autores ya mencionados, utilizando el clúster Leftraru de NLHPC.
1522.
L, Felipe Collado; Gyssels, Paolo; B., Alonso Rodríguez; Mestres, Marc
PORT 21: SISTEMA DE PREVISIÓN DE OCEANOGRAFÍA OPERACIONAL PARA ZONAS COSTERAS Proceedings Article
En: XXVII CONGRESO LATINOAMERICANO DE HIDRÁULICA LIMA, PERÚ, 28 AL 30 DE SETIEMBRE DE 2016, Lima, 2016.
@inproceedings{collado_l_port_2016,
title = {PORT 21: SISTEMA DE PREVISIÓN DE OCEANOGRAFÍA OPERACIONAL PARA ZONAS COSTERAS},
author = {Felipe Collado L and Paolo Gyssels and Alonso Rodríguez B. and Marc Mestres},
year = {2016},
date = {2016-01-01},
booktitle = {XXVII CONGRESO LATINOAMERICANO DE HIDRÁULICA LIMA, PERÚ, 28 AL 30 DE SETIEMBRE DE 2016},
address = {Lima},
abstract = {The aim of this paper is the presentation of the System PORT 21 for wave forecasting and Operational Oceanography (OO). For a comprehensive understanding of the system first the methodology adopted for the implementation of PORT 21 is shown and subsequently the study case used to validate and calibrate the system. Finally, the results so far obtained are summarized. A review of the input data System, the different models and wind /wave data sources existing in the state of the art are described, some of which have been selected for routinesystem use. In the conclusions about the results obtained, a critical analysis on the objectives achieved so far is presented and the tasks to be performed in the future are reviewed.},
keywords = {},
pubstate = {published},
tppubtype = {inproceedings}
}
The aim of this paper is the presentation of the System PORT 21 for wave forecasting and Operational Oceanography (OO). For a comprehensive understanding of the system first the methodology adopted for the implementation of PORT 21 is shown and subsequently the study case used to validate and calibrate the system. Finally, the results so far obtained are summarized. A review of the input data System, the different models and wind /wave data sources existing in the state of the art are described, some of which have been selected for routinesystem use. In the conclusions about the results obtained, a critical analysis on the objectives achieved so far is presented and the tasks to be performed in the future are reviewed.
1523.
a Rodriguez, Pedro; Rivara, Maria-cecilia
Relaxed Lepp-Delaunay algorithms for the refinement / improvement of triangulations Artículo de revista
En: SciVerse ScienceDirect, vol. 00, pp. 5–9, 2016.
@article{rodriguez_relaxed_2016,
title = {Relaxed Lepp-Delaunay algorithms for the refinement / improvement of triangulations},
author = {Pedro a Rodriguez and Maria-cecilia Rivara},
year = {2016},
date = {2016-01-01},
journal = {SciVerse ScienceDirect},
volume = {00},
pages = {5--9},
abstract = {Longest-edge refinement algorithms for triangulations, based on bisecting the triangles by the longest-edge, were designed to support the development of adaptive finite element software and to guarantee the construction of refined triangulations that maintain the quality of the input mesh [1]. Later the longest-edge propagating path (Lepp) con- cept was introduced by Rivara [2] to design both the Lepp-bisection algorithm (an efficient and simple longest-edge algorithm) and Lepp Delaunay algorithms for the automatic construction of quality triangulations. Lepp-Delaunay algorithms combine the Lepp concept and Delaunay insertion of the selected points. Lepp-centroid algorithm has been studied by Rivara and Calderon [5] and Lepp midpoint algorithms has been studied by Bedregal and Rivara [3]. A study on multicore Lepp-bisection algorithm was presented in [6]. In this paper we propose a Relaxed Lepp-Delaunay method to refine and improve triangulations, where the delau- nization step is relaxed by using a parameter K that constrain the edge flipping propagation around the terminal edge. We present empirical results on a multicore relaxed Lepp-Delaunay algorithm for solving the quality triangulation problem. This method generalizes the Lepp-Centroid Delaunay method discussed in [5].},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Longest-edge refinement algorithms for triangulations, based on bisecting the triangles by the longest-edge, were designed to support the development of adaptive finite element software and to guarantee the construction of refined triangulations that maintain the quality of the input mesh [1]. Later the longest-edge propagating path (Lepp) con- cept was introduced by Rivara [2] to design both the Lepp-bisection algorithm (an efficient and simple longest-edge algorithm) and Lepp Delaunay algorithms for the automatic construction of quality triangulations. Lepp-Delaunay algorithms combine the Lepp concept and Delaunay insertion of the selected points. Lepp-centroid algorithm has been studied by Rivara and Calderon [5] and Lepp midpoint algorithms has been studied by Bedregal and Rivara [3]. A study on multicore Lepp-bisection algorithm was presented in [6]. In this paper we propose a Relaxed Lepp-Delaunay method to refine and improve triangulations, where the delau- nization step is relaxed by using a parameter K that constrain the edge flipping propagation around the terminal edge. We present empirical results on a multicore relaxed Lepp-Delaunay algorithm for solving the quality triangulation problem. This method generalizes the Lepp-Centroid Delaunay method discussed in [5].
1524.
Martédnez-Cifuentes, Maximiliano; Clavijo-Allancan, Graciela; Zi'f1iga-Hormazabal, Pamela; Aranda, Braulio; Barriga, André9s; Weiss-L'f3pez, Boris; Araya-Maturana, Ramiro
Protonation Sites, Tandem Mass Spectrometry and Computational Calculations of o-Carbonyl Carbazolequinone Derivatives Artículo de revista
En: International Journal of Molecular Sciences, vol. 17, no 7, pp. 1071, 2016.
@article{MartnezCifuentes2016,
title = {Protonation Sites, Tandem Mass Spectrometry and Computational Calculations of o-Carbonyl Carbazolequinone Derivatives},
author = {Maximiliano Martédnez-Cifuentes and Graciela Clavijo-Allancan and Pamela Zi'f1iga-Hormazabal and Braulio Aranda and André9s Barriga and Boris Weiss-L'f3pez and Ramiro Araya-Maturana},
url = {https://doi.org/10.3390/ijms17071071},
doi = {10.3390/ijms17071071},
year = {2016},
date = {2016-01-01},
journal = {International Journal of Molecular Sciences},
volume = {17},
number = {7},
pages = {1071},
publisher = {MDPI AG},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1525.
Martédnez-Cifuentes, Maximiliano; Weiss-L'f3pez, Boris; Araya-Maturana, Ramiro
A Computational Study of Structure and Reactivity of N-Substitued-4-Piperidones Curcumin Analogues and Their Radical Anions Artículo de revista
En: Molecules, vol. 21, no 12, pp. 1658, 2016.
@article{MartnezCifuentes2016b,
title = {A Computational Study of Structure and Reactivity of N-Substitued-4-Piperidones Curcumin Analogues and Their Radical Anions},
author = {Maximiliano Martédnez-Cifuentes and Boris Weiss-L'f3pez and Ramiro Araya-Maturana},
url = {https://doi.org/10.3390/molecules21121658},
doi = {10.3390/molecules21121658},
year = {2016},
date = {2016-01-01},
journal = {Molecules},
volume = {21},
number = {12},
pages = {1658},
publisher = {MDPI AG},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1526.
Aravena, Daniel; Venegas-Yazigi, Diego; Ruiz, Eliseo
Single-Molecule Magnet Properties of Transition-Metal Ions Encapsulated in Lacunary Polyoxometalates: A Theoretical Study Artículo de revista
En: Inorganic Chemistry, vol. 55, no 13, pp. 6405–6413, 2016, ISSN: 1520510X.
@article{aravena_single-molecule_2016,
title = {Single-Molecule Magnet Properties of Transition-Metal Ions Encapsulated in Lacunary Polyoxometalates: A Theoretical Study},
author = {Daniel Aravena and Diego Venegas-Yazigi and Eliseo Ruiz},
doi = {10.1021/acs.inorgchem.6b00145},
issn = {1520510X},
year = {2016},
date = {2016-01-01},
journal = {Inorganic Chemistry},
volume = {55},
number = {13},
pages = {6405--6413},
abstract = {Single-molecule magnet (SMM) properties of transition-metal complexes coordinated to lacunary polyox-ometalates (POM) are studied by means of state of the art ab initio methodology. Three [M(γ-SiW 10 O 36) 2 ] (M = Mn III , Fe III , Co II) complexes synthesized by Sato et al. (Chem. Commun. 2015, 51, 4081−4084) are analyzed in detail. SMM properties for the Co II and Mn III systems can be rationalized due to the presence of low-energy excitations in the case of Co II , which are much higher in energy in the case of Mn III . The magnetic behavior of both cases is consistent with simple d-orbital splitting considerations. The case of the Fe III complex is special, as it presents a sizable demagnetization barrier for a high-spin d 5 configuration, which should be magnetically isotropic. We conclude that a plausible explanation for this behavior is related to the presence of low-lying quartet and doublet states from the iron(III) center. This scenario is supported by ab initio ligand field analysis based on complete active space self-consistent field results, which picture a d-orbital splitting that resembles more a square-planar geometry than an octahedral one, stabilizing lower multiplicity states. This coordination environment is sustained by the rigidity of the POM ligand, which imposes a longer axial bond distance to the inner oxygen atom in comparison to the more external, equatorial donor atoms.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Single-molecule magnet (SMM) properties of transition-metal complexes coordinated to lacunary polyox-ometalates (POM) are studied by means of state of the art ab initio methodology. Three [M(γ-SiW 10 O 36) 2 ] (M = Mn III , Fe III , Co II) complexes synthesized by Sato et al. (Chem. Commun. 2015, 51, 4081−4084) are analyzed in detail. SMM properties for the Co II and Mn III systems can be rationalized due to the presence of low-energy excitations in the case of Co II , which are much higher in energy in the case of Mn III . The magnetic behavior of both cases is consistent with simple d-orbital splitting considerations. The case of the Fe III complex is special, as it presents a sizable demagnetization barrier for a high-spin d 5 configuration, which should be magnetically isotropic. We conclude that a plausible explanation for this behavior is related to the presence of low-lying quartet and doublet states from the iron(III) center. This scenario is supported by ab initio ligand field analysis based on complete active space self-consistent field results, which picture a d-orbital splitting that resembles more a square-planar geometry than an octahedral one, stabilizing lower multiplicity states. This coordination environment is sustained by the rigidity of the POM ligand, which imposes a longer axial bond distance to the inner oxygen atom in comparison to the more external, equatorial donor atoms.
1527.
Pais, Cristobal; Weintraub, Andres
Stochastic Forestry Planning Problem using Progressive Hedging Informe técnico
2016.
@techreport{pais_stochastic_2016,
title = {Stochastic Forestry Planning Problem using Progressive Hedging},
author = {Cristobal Pais and Andres Weintraub},
year = {2016},
date = {2016-01-01},
pages = {52},
abstract = {The forest planning problem with road construction consists of managing the timber production of a land divided into harvest cells. The goal is the maximization of the expected net present value for a tactical plan of a set of 17 forests in Chile, subject to internal (harvesting units' performance) and external (product prices and demand) uncertainties, represented by scenarios associated to probabilities. This enables the planner to make decisions based on a range of possible states for each uncertainty. A methodology for generating scenario trees using a robust mathematical model is applied, with a stochastic process to represent the price movements, obtaining scenarios and their probabilities. It is necessary to include non-anticipativity constraints in the model that link scenarios. This formulation is called the extended formulation (EF). This problem is difficult to solve when the number of scenarios is large, leading to decomposition approaches. A leading algorithm is Progressive Hedging (PH), which decomposes the problem by scenarios. We have implemented this algorithm, with multiple adjustments to improve its solvability. We have compared its performance with the EF. Instances up to 1000 scenarios were successfully solved using parallel programming. Results conclude that the use of PH algorithm, using settings and adjustments made, provides higher performances than traditional optimization techniques for large-scale stochastic problems, with the possibility of exploiting its parallel implementation in similar problems.},
keywords = {},
pubstate = {published},
tppubtype = {techreport}
}
The forest planning problem with road construction consists of managing the timber production of a land divided into harvest cells. The goal is the maximization of the expected net present value for a tactical plan of a set of 17 forests in Chile, subject to internal (harvesting units' performance) and external (product prices and demand) uncertainties, represented by scenarios associated to probabilities. This enables the planner to make decisions based on a range of possible states for each uncertainty. A methodology for generating scenario trees using a robust mathematical model is applied, with a stochastic process to represent the price movements, obtaining scenarios and their probabilities. It is necessary to include non-anticipativity constraints in the model that link scenarios. This formulation is called the extended formulation (EF). This problem is difficult to solve when the number of scenarios is large, leading to decomposition approaches. A leading algorithm is Progressive Hedging (PH), which decomposes the problem by scenarios. We have implemented this algorithm, with multiple adjustments to improve its solvability. We have compared its performance with the EF. Instances up to 1000 scenarios were successfully solved using parallel programming. Results conclude that the use of PH algorithm, using settings and adjustments made, provides higher performances than traditional optimization techniques for large-scale stochastic problems, with the possibility of exploiting its parallel implementation in similar problems.
1528.
Perinet, Nicolas; Gutiérrez, Pablo; Urra, Héctor; Mujica, Nicolás; Gordillo, Leonardo
Streaming patterns in Faraday waves Artículo de revista
En: arXiv, pp. 285–310, 2016, ISSN: 14697645.
@article{perinet_streaming_2016,
title = {Streaming patterns in Faraday waves},
author = {Nicolas Perinet and Pablo Gutiérrez and Héctor Urra and Nicolás Mujica and Leonardo Gordillo},
doi = {10.1017/jfm.2017.166},
issn = {14697645},
year = {2016},
date = {2016-01-01},
journal = {arXiv},
pages = {285--310},
abstract = {Waves patterns in the Faraday instability have been studied for decades. Besides the rich dynamics that can be observed on the waves at the interface, Faraday waves hide beneath them an elusive range of flow patterns —or streaming patterns— which have not been studied in detail until now. The streaming patterns are responsible for a net circulation in the flow which are reminiscent of convection cells. In this article, we analyse these streaming flows by conducting experiments in a Faraday-wave setup. To visualize the flows, tracers are used to generate both trajectory maps and to probe the streaming velocity field via Particle Image Velocimetry (PIV). We identify three types of patterns and experimentally show that identical Faraday waves can mask streaming patterns that are qualitatively very different. Next we propose a three-dimensional model that explains streaming flows in quasi-inviscid fluids. We show that the streaming inside the fluid arises from a complex coupling between the bulk and the boundary layers. This coupling can be taken into account by applying modified boundary conditions in a three-dimensional Navier-Stokes formulation for the streaming in the bulk. Numerical simulations based on this theoretical framework show good qualitative and quantitative agreement with experimental results. They also highlight the relevance of three-dimensional effects in the streaming patterns. Our simulations reveal that the variety of experimental patterns is deeply linked to the boundary condition at the top interface, which may be strongly affected by the presence of contaminants along the surface.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Waves patterns in the Faraday instability have been studied for decades. Besides the rich dynamics that can be observed on the waves at the interface, Faraday waves hide beneath them an elusive range of flow patterns —or streaming patterns— which have not been studied in detail until now. The streaming patterns are responsible for a net circulation in the flow which are reminiscent of convection cells. In this article, we analyse these streaming flows by conducting experiments in a Faraday-wave setup. To visualize the flows, tracers are used to generate both trajectory maps and to probe the streaming velocity field via Particle Image Velocimetry (PIV). We identify three types of patterns and experimentally show that identical Faraday waves can mask streaming patterns that are qualitatively very different. Next we propose a three-dimensional model that explains streaming flows in quasi-inviscid fluids. We show that the streaming inside the fluid arises from a complex coupling between the bulk and the boundary layers. This coupling can be taken into account by applying modified boundary conditions in a three-dimensional Navier-Stokes formulation for the streaming in the bulk. Numerical simulations based on this theoretical framework show good qualitative and quantitative agreement with experimental results. They also highlight the relevance of three-dimensional effects in the streaming patterns. Our simulations reveal that the variety of experimental patterns is deeply linked to the boundary condition at the top interface, which may be strongly affected by the presence of contaminants along the surface.
1529.
Cabrera-vives, Guillermo; Reyes, Ignacio; Francisco, F; Est, Pablo A
Supernovae Detection by Using Convolutional Neural Networks Artículo de revista
En: pp. 251–258, 2016.
@article{cabrera-vives_supernovae_2016,
title = {Supernovae Detection by Using Convolutional Neural Networks},
author = {Guillermo Cabrera-vives and Ignacio Reyes and F Francisco and Pablo A Est},
year = {2016},
date = {2016-01-01},
pages = {251--258},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1530.
Cordova, Ana Maréda; Aré9valo, Jorge; Marédn, Julio C; Baumgardner, Darrel; Raga, Graciela Raga Graciela B B; Pozo, Diana; Ochoa, Carlos A; Rondanelli, Roberto
On the Transport of Urban Pollution in an Andean Mountain Valley Artículo de revista
En: Aerosol and Air Quality Research, vol. 16, no 3, pp. 593–605, 2016.
@article{Cordova2016,
title = {On the Transport of Urban Pollution in an Andean Mountain Valley},
author = {Ana Maréda Cordova and Jorge Aré9valo and Julio C Marédn and Darrel Baumgardner and Graciela Raga Graciela B B Raga and Diana Pozo and Carlos A Ochoa and Roberto Rondanelli},
url = {https://doi.org/10.4209/aaqr.2015.05.0371},
doi = {10.4209/aaqr.2015.05.0371},
year = {2016},
date = {2016-01-01},
journal = {Aerosol and Air Quality Research},
volume = {16},
number = {3},
pages = {593--605},
publisher = {Taiwan Association for Aerosol Research},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1531.
Lagos, Carlos F; Campos, Francisca; Alvarez, Javiera A; Muñoz, Rodrigo; Varas, Macarena; Ortíz-Severín, Javiera; Cabrera, Ricardo; Chávez, Francisco P
Targeting polyphosphate kinase 1 (PPK1) in Pseudomonas aeruginosa PAO1: towards novel antivirulence compounds Informe técnico
2016.
@techreport{lagos_targeting_2016,
title = {Targeting polyphosphate kinase 1 (PPK1) in Pseudomonas aeruginosa PAO1: towards novel antivirulence compounds},
author = {Carlos F Lagos and Francisca Campos and Javiera A Alvarez and Rodrigo Muñoz and Macarena Varas and Javiera Ortíz-Severín and Ricardo Cabrera and Francisco P Chávez},
year = {2016},
date = {2016-01-01},
pages = {1},
abstract = {The interest of the pharmaceutical industry in developing novel antimicrobials is decreasing, as established screening systems that identify compounds that kill or inhibit growth of bacteria can no longer be used. In bacteria, inorganic polyphosphate metabolism is not essential for growth but polyP deficiency affects various cellular processes such as bacterial virulence and susceptibility toward antibiotics, including persistence. Consequently, Polyphosphate Kinase 1 (PPK1), the enzyme responsible for polyP synthesis in many bacterial pathogens, has been proposed as a potential drug target for novel antivirulence molecules. Herein, we report the discovery of antivirulence molecules targeting inorganic polyP synthesis in P. aeruginosa PAO1. PPK1Pa was produced in E. coli strain BL21-AI and purified by affinity chromatography. Enzyme kinetics was established using a DAPI-based fluorescence enzyme assay that allows the biological evaluation of drug-like compounds previously selected from virtual screening of the OpenNCI database. Hits were further assayed using D. discoideum as a host-pathogen model. Our screening approach allows the identification of 3 lead compounds that do not kill the bacterial pathogen, avoid affecting the host and its beneficial bacteria and disrupt the production of virulence factors that damage the host.},
keywords = {},
pubstate = {published},
tppubtype = {techreport}
}
The interest of the pharmaceutical industry in developing novel antimicrobials is decreasing, as established screening systems that identify compounds that kill or inhibit growth of bacteria can no longer be used. In bacteria, inorganic polyphosphate metabolism is not essential for growth but polyP deficiency affects various cellular processes such as bacterial virulence and susceptibility toward antibiotics, including persistence. Consequently, Polyphosphate Kinase 1 (PPK1), the enzyme responsible for polyP synthesis in many bacterial pathogens, has been proposed as a potential drug target for novel antivirulence molecules. Herein, we report the discovery of antivirulence molecules targeting inorganic polyP synthesis in P. aeruginosa PAO1. PPK1Pa was produced in E. coli strain BL21-AI and purified by affinity chromatography. Enzyme kinetics was established using a DAPI-based fluorescence enzyme assay that allows the biological evaluation of drug-like compounds previously selected from virtual screening of the OpenNCI database. Hits were further assayed using D. discoideum as a host-pathogen model. Our screening approach allows the identification of 3 lead compounds that do not kill the bacterial pathogen, avoid affecting the host and its beneficial bacteria and disrupt the production of virulence factors that damage the host.
1532.
Stalevski, Marko; Ricci, Claudio; Ueda, Yoshihiro; Lira, Paulina; Fritz, Jacopo; Baes, Maarten
The dust covering factor in active galactic nuclei Artículo de revista
En: Monthly Notices of the Royal Astronomical Society, vol. 458, no 3, pp. 2288–2302, 2016, ISSN: 13652966.
@article{stalevski_dust_2016,
title = {The dust covering factor in active galactic nuclei},
author = {Marko Stalevski and Claudio Ricci and Yoshihiro Ueda and Paulina Lira and Jacopo Fritz and Maarten Baes},
doi = {10.1093/mnras/stw444},
issn = {13652966},
year = {2016},
date = {2016-01-01},
journal = {Monthly Notices of the Royal Astronomical Society},
volume = {458},
number = {3},
pages = {2288--2302},
abstract = {The primary source of emission of active galactic nuclei (AGNs), the accretion disc, is sur-rounded by an optically and geometrically thick dusty structure ('the so-called dusty torus'). The infrared radiation emitted by the dust is nothing but a reprocessed fraction of the accretion disc emission, so the ratio of the torus to the AGN luminosity (L torus /L AGN) should corre-sponds to the fraction of the sky obscured by dust, i.e. the covering factor. We undertook a critical investigation of the L torus /L AGN as the dust covering factor proxy. Using state-of-the-art 3D Monte Carlo radiative transfer code, we calculated a grid of spectral energy distributions (SEDs) emitted by the clumpy two-phase dusty structure. With this grid of SEDs, we studied the relation between L torus /L AGN and the dust covering factor for different parameters of the torus. We found that in the case of type 1 AGNs the torus anisotropy makes L torus /L AGN underestimate low covering factors and overestimate high covering factors. In type 2 AGNs L torus /L AGN always underestimates covering factors. Our results provide a novel easy-to-use method to account for anisotropy and obtain correct covering factors. Using two samples from the literature, we demonstrated the importance of our result for inferring the obscured AGN fraction. We found that after the anisotropy is properly accounted for, the dust covering factors show very weak dependence on L AGN , with values in the range of ≈0.6–0.7. Our results also suggest a higher fraction of obscured AGNs at high luminosities than those found by X-ray surveys, in part owing to the presence of a Compton-thick AGN population predicted by population synthesis models.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The primary source of emission of active galactic nuclei (AGNs), the accretion disc, is sur-rounded by an optically and geometrically thick dusty structure ('the so-called dusty torus'). The infrared radiation emitted by the dust is nothing but a reprocessed fraction of the accretion disc emission, so the ratio of the torus to the AGN luminosity (L torus /L AGN) should corre-sponds to the fraction of the sky obscured by dust, i.e. the covering factor. We undertook a critical investigation of the L torus /L AGN as the dust covering factor proxy. Using state-of-the-art 3D Monte Carlo radiative transfer code, we calculated a grid of spectral energy distributions (SEDs) emitted by the clumpy two-phase dusty structure. With this grid of SEDs, we studied the relation between L torus /L AGN and the dust covering factor for different parameters of the torus. We found that in the case of type 1 AGNs the torus anisotropy makes L torus /L AGN underestimate low covering factors and overestimate high covering factors. In type 2 AGNs L torus /L AGN always underestimates covering factors. Our results provide a novel easy-to-use method to account for anisotropy and obtain correct covering factors. Using two samples from the literature, we demonstrated the importance of our result for inferring the obscured AGN fraction. We found that after the anisotropy is properly accounted for, the dust covering factors show very weak dependence on L AGN , with values in the range of ≈0.6–0.7. Our results also suggest a higher fraction of obscured AGNs at high luminosities than those found by X-ray surveys, in part owing to the presence of a Compton-thick AGN population predicted by population synthesis models.
1533.
Förster, Francisco; Maureira, Juan C; Martín, Jaime San; Hamuy, Mario; Martínez, Jorge; Huijse, Pablo; Cabrera, Guillermo; Galbany, Lluís; de Jaeger, Thomas; González-Gaitán, Santiago; Anderson, Joseph P; Kuncarayakti, Hanindyo; Pignata, Giuliano; Bufano, Filomena; Littín, Jorge; Olivares, Felipe; Medina, Gustavo; Smith, Chris R; Vivas, Katherina A; Estévez, Pablo A; Muñoz, Ricardo; Vera, Eduardo
The High Cadence Transient Survey (HiTS) - I. Survey design and supernova shock breakout constraints Artículo de revista
En: 2016.
@article{forster_high_2016,
title = {The High Cadence Transient Survey (HiTS) - I. Survey design and supernova shock breakout constraints},
author = {Francisco Förster and Juan C Maureira and Jaime San Martín and Mario Hamuy and Jorge Martínez and Pablo Huijse and Guillermo Cabrera and Lluís Galbany and Thomas de Jaeger and Santiago González-Gaitán and Joseph P Anderson and Hanindyo Kuncarayakti and Giuliano Pignata and Filomena Bufano and Jorge Littín and Felipe Olivares and Gustavo Medina and Chris R Smith and Katherina A Vivas and Pablo A Estévez and Ricardo Muñoz and Eduardo Vera},
url = {http://arxiv.org/abs/1609.03567%0Ahttp://dx.doi.org/10.3847/0004-637X/832/2/155},
doi = {10.3847/0004-637X/832/2/155},
year = {2016},
date = {2016-01-01},
abstract = {We present the first results of the High cadence Transient Survey (HiTS), a survey whose objective is to detect and follow up optical transients with characteristic timescales from hours to days, especially the earliest hours of supernova (SN) explosions. HiTS uses the Dark Energy Camera (DECam) and a custom made pipeline for image subtraction, candidate filtering and candidate visualization, which runs in real-time to be able to react rapidly to the new transients. We discuss the survey design, the technical challenges associated with the real-time analysis of these large volumes of data and our first results. In our 2013, 2014 and 2015 campaigns we have detected more than 120 young SN candidates, but we did not find a clear signature from the short-lived SN shock breakouts (SBOs) originating after the core collapse of red supergiant stars, which was the initial science aim of this survey. Using the empirical distribution of limiting-magnitudes from our observational campaigns we measured the expected recovery fraction of randomly injected SN light curves which included SBO optical peaks produced with models from Tominaga et al. (2011) and Nakar & Sari (2010). From this analysis we cannot rule out the models from Tominaga et al. (2011) under any reasonable distributions of progenitor masses, but we can marginally rule out the brighter and longer-lived SBO models from Nakar & Sari (2010) under our best-guess distribution of progenitor masses. Finally, we highlight the implications of this work for future massive datasets produced by astronomical observatories such as LSST.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
We present the first results of the High cadence Transient Survey (HiTS), a survey whose objective is to detect and follow up optical transients with characteristic timescales from hours to days, especially the earliest hours of supernova (SN) explosions. HiTS uses the Dark Energy Camera (DECam) and a custom made pipeline for image subtraction, candidate filtering and candidate visualization, which runs in real-time to be able to react rapidly to the new transients. We discuss the survey design, the technical challenges associated with the real-time analysis of these large volumes of data and our first results. In our 2013, 2014 and 2015 campaigns we have detected more than 120 young SN candidates, but we did not find a clear signature from the short-lived SN shock breakouts (SBOs) originating after the core collapse of red supergiant stars, which was the initial science aim of this survey. Using the empirical distribution of limiting-magnitudes from our observational campaigns we measured the expected recovery fraction of randomly injected SN light curves which included SBO optical peaks produced with models from Tominaga et al. (2011) and Nakar & Sari (2010). From this analysis we cannot rule out the models from Tominaga et al. (2011) under any reasonable distributions of progenitor masses, but we can marginally rule out the brighter and longer-lived SBO models from Nakar & Sari (2010) under our best-guess distribution of progenitor masses. Finally, we highlight the implications of this work for future massive datasets produced by astronomical observatories such as LSST.
1534.
Liz, Daiane G; Manfredi, Alex M; Medeiros, Michelle; Montecinos, Rodrigo; G'f3mez-Gonzé1lez, Borja; Garcia-Rio, Luis; Nome, Faruk
Supramolecular phosphate transfer catalysis by pillar[5]arene Artículo de revista
En: Chemical Communications, vol. 52, no 15, pp. 3167–3170, 2016.
@article{Liz2016,
title = {Supramolecular phosphate transfer catalysis by pillar[5]arene},
author = {Daiane G Liz and Alex M Manfredi and Michelle Medeiros and Rodrigo Montecinos and Borja G'f3mez-Gonzé1lez and Luis Garcia-Rio and Faruk Nome},
url = {https://doi.org/10.1039/c5cc10214f},
doi = {10.1039/c5cc10214f},
year = {2016},
date = {2016-01-01},
journal = {Chemical Communications},
volume = {52},
number = {15},
pages = {3167--3170},
publisher = {Royal Society of Chemistry (RSC)},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1535.
Bachmatiuk, Joanna; Garcia-gonzalo, Jordi; Barreiro, Susana; Pais, Cristóbal; Weintraub, Andres
A Progressive Hedging approach to solve harvest scheduling problem under climate change Artículo de revista
En: pp. 1–29, 2016.
@article{bachmatiuk_progressive_2016,
title = {A Progressive Hedging approach to solve harvest scheduling problem under climate change},
author = {Joanna Bachmatiuk and Jordi Garcia-gonzalo and Susana Barreiro and Cristóbal Pais and Andres Weintraub},
year = {2016},
date = {2016-01-01},
pages = {1--29},
abstract = {Forest planning needs to consider several elements of uncertainty, such as prices. A new element of uncertainty is the influence of climate change that impacts forest growth, occurrence of wildfire and other natural disturbances. In many cases, uncertainty is included in planning models in the form of scenarios. In this paper we address the problem of harvest planning considering uncertainty of climate change, which affects tree growth. We develop a solution approach for this problem for a eucalyptus forest with 1000 stands located in central Portugal. We anticipate expected future conditions by considering 32 climate scenarios. Each climate scenario leads to a scenario of tree growth. In this paper we develop a mixed integer programming formulation where the stochastic problem is represented by satisfying the set of constraints that represent the forest planning problem for each scenario, and adding the non-anticipativity constraints that link all scenarios (i.e. extensive form). Decision variables define which stands must be cut in each period in order to maximize expected net profit. The whole set of constraints can lead to a very large problem that can only be solved by decomposition into scenarios. We solve the problem using Progressive Hedging (PH) algorithm (Rockafeller and Wets, 1987) which decomposes the problem into scenarios. We compare both approaches, the extensive form and PH, using the described forest problem and testing 10 scenarios trees. We consider planning with and without spatial adjacency constraints.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Forest planning needs to consider several elements of uncertainty, such as prices. A new element of uncertainty is the influence of climate change that impacts forest growth, occurrence of wildfire and other natural disturbances. In many cases, uncertainty is included in planning models in the form of scenarios. In this paper we address the problem of harvest planning considering uncertainty of climate change, which affects tree growth. We develop a solution approach for this problem for a eucalyptus forest with 1000 stands located in central Portugal. We anticipate expected future conditions by considering 32 climate scenarios. Each climate scenario leads to a scenario of tree growth. In this paper we develop a mixed integer programming formulation where the stochastic problem is represented by satisfying the set of constraints that represent the forest planning problem for each scenario, and adding the non-anticipativity constraints that link all scenarios (i.e. extensive form). Decision variables define which stands must be cut in each period in order to maximize expected net profit. The whole set of constraints can lead to a very large problem that can only be solved by decomposition into scenarios. We solve the problem using Progressive Hedging (PH) algorithm (Rockafeller and Wets, 1987) which decomposes the problem into scenarios. We compare both approaches, the extensive form and PH, using the described forest problem and testing 10 scenarios trees. We consider planning with and without spatial adjacency constraints.
1536.
Rau, Tomás
A Covariate Balancing Kernel Matching Estimator Proceedings Article
En: 2016 Latin American Workshop in Econometrics, pp. 30, Montevideo, Uruguay, 2016.
@inproceedings{rau_covariate_2016,
title = {A Covariate Balancing Kernel Matching Estimator},
author = {Tomás Rau},
url = {https://editorialexpress.com/cgi-bin/conference/download.cgi?db_name=ESWC2015&paper_id=516},
year = {2016},
date = {2016-01-01},
booktitle = {2016 Latin American Workshop in Econometrics},
pages = {30},
address = {Montevideo, Uruguay},
abstract = {This paper proposes a bandwidth selection procedure in Kernel-Based Matching Es- timators that, at the same time, improves covariate balance, and decrease the bias of average treatment effects estimators. The method optimizes covariate balance by min- imizing the sample average of a covariate balancing moment condition related to the Hotelling's T-squared statistics of differences between the means of treated and control units, after the match. The estimation of the optimal bandwidth follows a generalized method of moments. Monte Carlo evidence shows that Kernel Matching with this optimal bandwidth performs very well regarding covariate balance and mean squared error. We provide large sample properties of Kernel Matching and a sample analog of the population marginal variance.},
keywords = {},
pubstate = {published},
tppubtype = {inproceedings}
}
This paper proposes a bandwidth selection procedure in Kernel-Based Matching Es- timators that, at the same time, improves covariate balance, and decrease the bias of average treatment effects estimators. The method optimizes covariate balance by min- imizing the sample average of a covariate balancing moment condition related to the Hotelling's T-squared statistics of differences between the means of treated and control units, after the match. The estimation of the optimal bandwidth follows a generalized method of moments. Monte Carlo evidence shows that Kernel Matching with this optimal bandwidth performs very well regarding covariate balance and mean squared error. We provide large sample properties of Kernel Matching and a sample analog of the population marginal variance.
1537.
Bozkurt, Deniz; Rondanelli, Roberto; Garreaud, René; Arriagada, Andrés
Impact of Warmer Eastern Tropical Pacific SST on the March 2015 Atacama Floods Artículo de revista
En: Monthly Weather Review, vol. 144, no 11, pp. 4441–4460, 2016, ISSN: 0027-0644.
@article{bozkurt_impact_2016,
title = {Impact of Warmer Eastern Tropical Pacific SST on the March 2015 Atacama Floods},
author = {Deniz Bozkurt and Roberto Rondanelli and René Garreaud and Andrés Arriagada},
url = {http://journals.ametsoc.org/doi/10.1175/MWR-D-16-0041.1},
doi = {10.1175/MWR-D-16-0041.1},
issn = {0027-0644},
year = {2016},
date = {2016-01-01},
journal = {Monthly Weather Review},
volume = {144},
number = {11},
pages = {4441--4460},
abstract = {NorthernChile hosts the driest place onEarth in theAtacamaDesert. Nonetheless, an extreme precipitation event affected the region on 24–26 March 2015 with 1-day accumulated precipitation exceeding 40mm in several locations and hourly mean rainfall rates higher than 10mmh21, producing floods and resulting in ca- sualties and significant damage. The event is analyzed using ERA-Interim, surface station data, sounding ob- servations, andsatellite-basedradar.Twomain conditions favorable for precipitationwerepresent at the timeof the event: (i) a cutoff low(COL) off the coast of northern Chile and (ii) positive sea surface temperature (SST) anomalies over the eastern tropicalPacific. The circulation driven by theCOLwas strong but not extraordinary. Regional ClimateModel, version4 (RegCM4), is used to test the sensitivity of precipitation toSSTanomaliesby removing the warm SST anomaly in the eastern tropical Pacific. The cooler simulation produced very similar COL dry dynamics to that simulated in a control run (with observed SST), but suppressed the precipitation by 60%–80%over northern Chile and 100%in parts of the Atacama Desert due to the decreased availability of precipitable water. The results indicate that the warm SST anomaly over the eastern Pacific, favored by the onset ofElNiño 2015/16,was instrumental to the extreme precipitation event by providing ananomalous source of water vapor transported to Atacama by the circulation ahead of the COL.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
NorthernChile hosts the driest place onEarth in theAtacamaDesert. Nonetheless, an extreme precipitation event affected the region on 24–26 March 2015 with 1-day accumulated precipitation exceeding 40mm in several locations and hourly mean rainfall rates higher than 10mmh21, producing floods and resulting in ca- sualties and significant damage. The event is analyzed using ERA-Interim, surface station data, sounding ob- servations, andsatellite-basedradar.Twomain conditions favorable for precipitationwerepresent at the timeof the event: (i) a cutoff low(COL) off the coast of northern Chile and (ii) positive sea surface temperature (SST) anomalies over the eastern tropicalPacific. The circulation driven by theCOLwas strong but not extraordinary. Regional ClimateModel, version4 (RegCM4), is used to test the sensitivity of precipitation toSSTanomaliesby removing the warm SST anomaly in the eastern tropical Pacific. The cooler simulation produced very similar COL dry dynamics to that simulated in a control run (with observed SST), but suppressed the precipitation by 60%–80%over northern Chile and 100%in parts of the Atacama Desert due to the decreased availability of precipitable water. The results indicate that the warm SST anomaly over the eastern Pacific, favored by the onset ofElNiño 2015/16,was instrumental to the extreme precipitation event by providing ananomalous source of water vapor transported to Atacama by the circulation ahead of the COL.
1538.
Aravena, Daniel; Venegas-Yazigi, Diego; Ruiz, Eliseo
Single-Molecule Magnet Properties of Transition-Metal Ions Encapsulated in Lacunary Polyoxometalates: A Theoretical Study Artículo de revista
En: Inorganic Chemistry, vol. 55, no 13, pp. 6405-6413, 2016, (PMID: 27299178).
@article{doi:10.1021/acs.inorgchem.6b00145,
title = {Single-Molecule Magnet Properties of Transition-Metal Ions Encapsulated in Lacunary Polyoxometalates: A Theoretical Study},
author = {Daniel Aravena and Diego Venegas-Yazigi and Eliseo Ruiz},
doi = {10.1021/acs.inorgchem.6b00145},
year = {2016},
date = {2016-01-01},
journal = {Inorganic Chemistry},
volume = {55},
number = {13},
pages = {6405-6413},
note = {PMID: 27299178},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1539.
Aravena, Daniel; Neese, Frank; Pantazis, Dimitrios A
Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides Artículo de revista
En: Journal of Chemical Theory and Computation, vol. 12, no 3, pp. 1148–1156, 2016.
@article{Aravena2016,
title = {Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides},
author = {Daniel Aravena and Frank Neese and Dimitrios A Pantazis},
url = {https://doi.org/10.1021/acs.jctc.5b01048},
doi = {10.1021/acs.jctc.5b01048},
year = {2016},
date = {2016-01-01},
journal = {Journal of Chemical Theory and Computation},
volume = {12},
number = {3},
pages = {1148--1156},
publisher = {American Chemical Society (ACS)},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1540.
Aravena, Daniel; Venegas-Yazigi, Diego; Ruiz, Eliseo
Exchange Interactions on the Highest-Spin Reported Molecule: the Mixed-Valence Fe42 Complex Artículo de revista
En: Scientific Reports, vol. 6, no 1, 2016.
@article{Aravena2016b,
title = {Exchange Interactions on the Highest-Spin Reported Molecule: the Mixed-Valence Fe42 Complex},
author = {Daniel Aravena and Diego Venegas-Yazigi and Eliseo Ruiz},
url = {https://doi.org/10.1038/srep23847},
doi = {10.1038/srep23847},
year = {2016},
date = {2016-01-01},
journal = {Scientific Reports},
volume = {6},
number = {1},
publisher = {Springer Science and Business Media LLC},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1541.
Correa, J D; Cisternas, E
Ab initio calculations on twisted graphene/hBN: Electronic structure and STM image simulation Artículo de revista
En: Solid State Communications, vol. 241, pp. 1–6, 2016.
@article{Correa2016,
title = {Ab initio calculations on twisted graphene/hBN: Electronic structure and STM image simulation},
author = {J D Correa and E Cisternas},
url = {https://doi.org/10.1016/j.ssc.2016.05.001},
doi = {10.1016/j.ssc.2016.05.001},
year = {2016},
date = {2016-01-01},
journal = {Solid State Communications},
volume = {241},
pages = {1--6},
publisher = {Elsevier BV},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1542.
Ding, Mei; III, George Cutsail E; Aravena, Daniel; Amoza, Martín; Rouzières, Mathieu; Dechambenoit, Pierre; Losovyj, Yaroslav; Pink, Maren; Ruiz, Eliseo; Clérac, Rodolphe; Smith, Jeremy M
A low spin manganese(iv) nitride single molecule magnet Artículo de revista
En: Chem. Sci., vol. 7, pp. 6132-6140, 2016.
@article{C6SC01469K,
title = {A low spin manganese(iv) nitride single molecule magnet},
author = {Mei Ding and George Cutsail E III and Daniel Aravena and Martín Amoza and Mathieu Rouzières and Pierre Dechambenoit and Yaroslav Losovyj and Maren Pink and Eliseo Ruiz and Rodolphe Clérac and Jeremy M Smith},
url = {http://dx.doi.org/10.1039/C6SC01469K},
doi = {10.1039/C6SC01469K},
year = {2016},
date = {2016-01-01},
journal = {Chem. Sci.},
volume = {7},
pages = {6132-6140},
publisher = {The Royal Society of Chemistry},
abstract = {Structural, spectroscopic and magnetic methods have been used to characterize the tris(carbene)borate compound PhB(MesIm)3MnN as a four-coordinate manganese(iv) complex with a low spin (S = 1/2) configuration. The slow relaxation of the magnetization in this complex, i.e. its single-molecule magnet (SMM) properties, is revealed under an applied dc field. Multireference quantum mechanical calculations indicate that this SMM behavior originates from an anisotropic ground doublet stabilized by spin–orbit coupling. Consistent theoretical and experiment data show that the resulting magnetization dynamics in this system is dominated by ground state quantum tunneling, while its temperature dependence is influenced by Raman relaxation.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Structural, spectroscopic and magnetic methods have been used to characterize the tris(carbene)borate compound PhB(MesIm)3MnN as a four-coordinate manganese(iv) complex with a low spin (S = 1/2) configuration. The slow relaxation of the magnetization in this complex, i.e. its single-molecule magnet (SMM) properties, is revealed under an applied dc field. Multireference quantum mechanical calculations indicate that this SMM behavior originates from an anisotropic ground doublet stabilized by spin–orbit coupling. Consistent theoretical and experiment data show that the resulting magnetization dynamics in this system is dominated by ground state quantum tunneling, while its temperature dependence is influenced by Raman relaxation.
1543.
Escalona, Yerko; Garate, Jose A.; Araya-Secchi, Raul; Huynh, Tien; Zhou, Ruhong; Perez-Acle, Tomas
Exploring the Membrane Potential of Simple Dual-Membrane Systems as Models for Gap-Junction Channels Artículo de revista
En: Biophysical Journal, vol. 110, no 12, pp. 2678–2688, 2016.
@article{Escalona2016c,
title = {Exploring the Membrane Potential of Simple Dual-Membrane Systems as Models for Gap-Junction Channels},
author = {Yerko Escalona and Jose~A. Garate and Raul Araya-Secchi and Tien Huynh and Ruhong Zhou and Tomas Perez-Acle},
url = {https://doi.org/10.1016/j.bpj.2016.05.005},
doi = {10.1016/j.bpj.2016.05.005},
year = {2016},
date = {2016-01-01},
journal = {Biophysical Journal},
volume = {110},
number = {12},
pages = {2678--2688},
publisher = {Elsevier BV},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1544.
Flores, Mauricio A; Orellana, Walter; Menendez-Proupin, Eduardo
First principles DFT + GW study of oxygen-doped CdTe Artículo de revista
En: Physical Review B, vol. 93, no 18, 2016.
@article{Flores2016,
title = {First principles DFT + GW study of oxygen-doped CdTe},
author = {Mauricio A Flores and Walter Orellana and Eduardo Menendez-Proupin},
url = {https://doi.org/10.1103/physrevb.93.184103},
doi = {10.1103/physrevb.93.184103},
year = {2016},
date = {2016-01-01},
journal = {Physical Review B},
volume = {93},
number = {18},
publisher = {American Physical Society (APS)},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1545.
Flores, Mauricio A; Orellana, Walter; Menendez-Proupin, Eduardo
First principles DFT + GW study of the Te antisite in CdTe Artículo de revista
En: Computational Materials Science, vol. 125, pp. 176–182, 2016.
@article{Flores2016b,
title = {First principles DFT + GW study of the Te antisite in CdTe},
author = {Mauricio A Flores and Walter Orellana and Eduardo Menendez-Proupin},
url = {https://doi.org/10.1016/j.commatsci.2016.08.044},
doi = {10.1016/j.commatsci.2016.08.044},
year = {2016},
date = {2016-01-01},
journal = {Computational Materials Science},
volume = {125},
pages = {176--182},
publisher = {Elsevier BV},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1546.
Flores-Quiroz, Angela; Palma-Behnke, Rodrigo; Zakeri, Golbon; Moreno, Rodrigo
A column generation approach for solving generation expansion planning problems with high renewable energy penetration Artículo de revista
En: Electric Power Systems Research, vol. 136, pp. 232–241, 2016.
@article{FloresQuiroz2016b,
title = {A column generation approach for solving generation expansion planning problems with high renewable energy penetration},
author = {Angela Flores-Quiroz and Rodrigo Palma-Behnke and Golbon Zakeri and Rodrigo Moreno},
url = {https://doi.org/10.1016/j.epsr.2016.02.011},
doi = {10.1016/j.epsr.2016.02.011},
year = {2016},
date = {2016-01-01},
journal = {Electric Power Systems Research},
volume = {136},
pages = {232--241},
publisher = {Elsevier BV},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1547.
Karna, Nabin Kumar; Oyarzua, Elton; Walther, Jens H; Zambrano, Harvey A
Effect of the meniscus contact angle during early regimes of spontaneous imbibition in nanochannels Artículo de revista
En: Phys. Chem. Chem. Phys., vol. 18, no 47, pp. 31997–32001, 2016, ISSN: 1463-9076.
@article{karna_effect_2016,
title = {Effect of the meniscus contact angle during early regimes of spontaneous imbibition in nanochannels},
author = {Nabin Kumar Karna and Elton Oyarzua and Jens H Walther and Harvey A Zambrano},
url = {http://xlink.rsc.org/?DOI=C6CP06155A},
doi = {10.1039/C6CP06155A},
issn = {1463-9076},
year = {2016},
date = {2016-01-01},
journal = {Phys. Chem. Chem. Phys.},
volume = {18},
number = {47},
pages = {31997--32001},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1548.
Garate, Jose A; Perez-Acle, Tomas
From dimers to collective dipoles: Structure and dynamics of methanol/ethanol partition by narrow carbon nanotubes Artículo de revista
En: The Journal of Chemical Physics, vol. 144, no 6, pp. 064105, 2016.
@article{Garate2016,
title = {From dimers to collective dipoles: Structure and dynamics of methanol/ethanol partition by narrow carbon nanotubes},
author = {Jose A Garate and Tomas Perez-Acle},
url = {https://doi.org/10.1063/1.4941331},
doi = {10.1063/1.4941331},
year = {2016},
date = {2016-01-01},
journal = {The Journal of Chemical Physics},
volume = {144},
number = {6},
pages = {064105},
publisher = {AIP Publishing},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1549.
Gonzalez, M I; Centres, P M; Lebrecht, W; Ramirez-Pastor, A J
Site-bond percolation on simple cubic lattices: numerical simulation and analytical approach Artículo de revista
En: Journal of Statistical Mechanics: Theory and Experiment, vol. 2016, no 9, pp. 093210, 2016.
@article{Gonzlez2016,
title = {Site-bond percolation on simple cubic lattices: numerical simulation and analytical approach},
author = {M I Gonzalez and P M Centres and W Lebrecht and A J Ramirez-Pastor},
url = {https://doi.org/10.1088/1742-5468/2016/09/093210},
doi = {10.1088/1742-5468/2016/09/093210},
year = {2016},
date = {2016-01-01},
journal = {Journal of Statistical Mechanics: Theory and Experiment},
volume = {2016},
number = {9},
pages = {093210},
publisher = {IOP Publishing},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1550.
Martin, Alberto J M; Dominguez, Calixto; Contreras-Riquelme, Sebastian; Holmes, David S; Perez-Acle, Tomas
Graphlet Based Metrics for the Comparison of Gene Regulatory Networks Artículo de revista
En: PLOS ONE, vol. 11, no 10, pp. e0163497, 2016.
@article{Martin2016,
title = {Graphlet Based Metrics for the Comparison of Gene Regulatory Networks},
author = {Alberto J M Martin and Calixto Dominguez and Sebastian Contreras-Riquelme and David S Holmes and Tomas Perez-Acle},
editor = {Marie-Joelle Virolle},
url = {https://doi.org/10.1371/journal.pone.0163497},
doi = {10.1371/journal.pone.0163497},
year = {2016},
date = {2016-01-01},
journal = {PLOS ONE},
volume = {11},
number = {10},
pages = {e0163497},
publisher = {Public Library of Science (PLoS)},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1551.
Martin-Rodriguez, Alejandro; Aravena, Daniel; Ruiz, Eliseo
DFT approaches to transport calculations in magnetic single-molecule devices Artículo de revista
En: Theoretical Chemistry Accounts, vol. 135, no 8, 2016.
@article{MartnRodrguez2016,
title = {DFT approaches to transport calculations in magnetic single-molecule devices},
author = {Alejandro Martin-Rodriguez and Daniel Aravena and Eliseo Ruiz},
url = {https://doi.org/10.1007/s00214-016-1941-6},
doi = {10.1007/s00214-016-1941-6},
year = {2016},
date = {2016-01-01},
journal = {Theoretical Chemistry Accounts},
volume = {135},
number = {8},
publisher = {Springer Science and Business Media LLC},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1552.
Mediavilla, D G; Sepulveda, H H
Nearshore assessment of wave energy resources in central Chile (2009/2010) Artículo de revista
En: Renewable Energy, vol. 90, pp. 136–144, 2016.
@article{Mediavilla2016,
title = {Nearshore assessment of wave energy resources in central Chile (2009/2010)},
author = {D G Mediavilla and H H Sepulveda},
url = {https://doi.org/10.1016/j.renene.2015.12.066},
doi = {10.1016/j.renene.2015.12.066},
year = {2016},
date = {2016-01-01},
journal = {Renewable Energy},
volume = {90},
pages = {136--144},
publisher = {Elsevier BV},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1553.
Montero-Alejo, Ana L; Menendez-Proupin, E; Hidalgo-Rojas, D; Palacios, P; Wahnon, P; Conesa, J C
Modeling of Thermal Effect on the Electronic Properties of Photovoltaic Perovskite CH3NH3PbI3: The Case of Tetragonal Phase Artículo de revista
En: The Journal of Physical Chemistry C, vol. 120, no 15, pp. 7976–7986, 2016.
@article{MonteroAlejo2016,
title = {Modeling of Thermal Effect on the Electronic Properties of Photovoltaic Perovskite CH3NH3PbI3: The Case of Tetragonal Phase},
author = {Ana L Montero-Alejo and E Menendez-Proupin and D Hidalgo-Rojas and P Palacios and P Wahnon and J C Conesa},
url = {https://doi.org/10.1021/acs.jpcc.6b01013},
doi = {10.1021/acs.jpcc.6b01013},
year = {2016},
date = {2016-01-01},
journal = {The Journal of Physical Chemistry C},
volume = {120},
number = {15},
pages = {7976--7986},
publisher = {American Chemical Society (ACS)},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1554.
Munoz-Espinoza, Claudia; Genova, Alex Di; Correa, Jose; Silva, Romina; Maass, Alejandro; Aguero, Mauricio Gonzalez; Orellana, Ariel; Hinrichsen, Patricio
Transcriptome profiling of grapevine seedless segregants during berry development reveals candidate genes associated with berry weight Artículo de revista
En: BMC Plant Biology, vol. 16, no 1, 2016.
@article{MuozEspinoza2016,
title = {Transcriptome profiling of grapevine seedless segregants during berry development reveals candidate genes associated with berry weight},
author = {Claudia Munoz-Espinoza and Alex Di Genova and Jose Correa and Romina Silva and Alejandro Maass and Mauricio Gonzalez Aguero and Ariel Orellana and Patricio Hinrichsen},
url = {https://doi.org/10.1186/s12870-016-0789-1},
doi = {10.1186/s12870-016-0789-1},
year = {2016},
date = {2016-01-01},
journal = {BMC Plant Biology},
volume = {16},
number = {1},
publisher = {Springer Science and Business Media LLC},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1555.
Niklitschek, Edwin J; Darnaude, Audrey M
Performance of maximum likelihood mixture models to estimate nursery habitat contributions to fish stocks: a case study on sea breamSparus aurata Artículo de revista
En: PeerJ, vol. 4, pp. e2415, 2016.
@article{Niklitschek2016,
title = {Performance of maximum likelihood mixture models to estimate nursery habitat contributions to fish stocks: a case study on sea breamSparus aurata},
author = {Edwin J Niklitschek and Audrey M Darnaude},
url = {https://doi.org/10.7717/peerj.2415},
doi = {10.7717/peerj.2415},
year = {2016},
date = {2016-01-01},
journal = {PeerJ},
volume = {4},
pages = {e2415},
publisher = {PeerJ},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1556.
Paulpandi, Rajathi Queen; Ramasamy, Sivaraj; Paulraj, Mosae Selvakumar; Baños, Guillermo Diaz F; Villora, G; Ceron-Carrasco, Jose P; Perez-Sanchez, Horacio; Enoch, Israel Muthu Vijayan V
Enhanced Zn2$mathplus$ion-sensing behavior of a benzothiazole derivative on encapsulation by $cyclodextrin Artículo de revista
En: RSC Advances, vol. 6, no 19, pp. 15670–15677, 2016.
@article{Paulpandi2016,
title = {Enhanced Zn2$mathplus$ion-sensing behavior of a benzothiazole derivative on encapsulation by $cyclodextrin},
author = {Rajathi Queen Paulpandi and Sivaraj Ramasamy and Mosae Selvakumar Paulraj and Guillermo Diaz F Baños and G Villora and Jose P Ceron-Carrasco and Horacio Perez-Sanchez and Israel Muthu Vijayan V Enoch},
url = {https://doi.org/10.1039/c6ra01202g},
doi = {10.1039/c6ra01202g},
year = {2016},
date = {2016-01-01},
journal = {RSC Advances},
volume = {6},
number = {19},
pages = {15670--15677},
publisher = {Royal Society of Chemistry (RSC)},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1557.
Perinet, Nicolas; Falcon, Claudio; Chergui, Jalel; Juric, Damir; Shin, Seungwon
Hysteretic Faraday waves Artículo de revista
En: Physical Review E, vol. 93, no 6, 2016.
@article{Prinet2016,
title = {Hysteretic Faraday waves},
author = {Nicolas Perinet and Claudio Falcon and Jalel Chergui and Damir Juric and Seungwon Shin},
url = {https://doi.org/10.1103/physreve.93.063114},
doi = {10.1103/physreve.93.063114},
year = {2016},
date = {2016-01-01},
journal = {Physical Review E},
volume = {93},
number = {6},
publisher = {American Physical Society (APS)},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1558.
Prieto, Joaquin; Escala, Andres
Multiscale mass transport inz~$sim$6 galactic discs: fuelling black holes Artículo de revista
En: Monthly Notices of the Royal Astronomical Society, vol. 460, no 4, pp. 4018–4037, 2016.
@article{Prieto2016,
title = {Multiscale mass transport inz~$sim$6 galactic discs: fuelling black holes},
author = {Joaquin Prieto and Andres Escala},
url = {https://doi.org/10.1093/mnras/stw1285},
doi = {10.1093/mnras/stw1285},
year = {2016},
date = {2016-01-01},
journal = {Monthly Notices of the Royal Astronomical Society},
volume = {460},
number = {4},
pages = {4018--4037},
publisher = {Oxford University Press (OUP)},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1559.
Ruiz-Fernandez, A R; Lopez-Cascales, J J; Giner-Casares, J J; Araya-Maturana, R; Diaz-Banos, F G; Munoz-Gacitua, D; Weiss-Lopez, B E
Effect of shape and bending modulus on the properties of nematic lyotropic liquid crystals Artículo de revista
En: RSC Advances, vol. 6, no 9, pp. 7455–7464, 2016.
@article{RuizFernndez2016,
title = {Effect of shape and bending modulus on the properties of nematic lyotropic liquid crystals},
author = {A R Ruiz-Fernandez and J J Lopez-Cascales and J J Giner-Casares and R Araya-Maturana and F G Diaz-Banos and D Munoz-Gacitua and B E Weiss-Lopez},
url = {https://doi.org/10.1039/c5ra24019k},
doi = {10.1039/c5ra24019k},
year = {2016},
date = {2016-01-01},
journal = {RSC Advances},
volume = {6},
number = {9},
pages = {7455--7464},
publisher = {Royal Society of Chemistry (RSC)},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1560.
Solar, R; Gil-Costa, V; Marin, M
Evaluation of Static/Dynamic Cache for Similarity Search Engines Book Section
En: Lecture Notes in Computer Science, pp. 615–627, Springer Berlin Heidelberg, 2016.
@incollection{Solar2016,
title = {Evaluation of Static/Dynamic Cache for Similarity Search Engines},
author = {R Solar and V Gil-Costa and M Marin},
url = {https://doi.org/10.1007/978-3-662-49192-8_50},
doi = {10.1007/978-3-662-49192-8_50},
year = {2016},
date = {2016-01-01},
booktitle = {Lecture Notes in Computer Science},
pages = {615--627},
publisher = {Springer Berlin Heidelberg},
keywords = {},
pubstate = {published},
tppubtype = {incollection}
}
Equipo
Equipo humano del NLHPC
Socios
Instituciones asociadas al NLHPC