Publicaciones

@article{Escalona2016b,

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 = {2016-06-01},

journal = {Biophysical Journal},

volume = {110},

number = {12},

pages = {2678--2688},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Lien2016,

title = {The Atlantic salmon genome provides insights into rediploidization},

author = {Sigbj ø and Ben F Koop and Simen R Sandve and Jason R Miller and Matthew P Kent and Torfinn Nome and Torgeir R Hvidsten and Jong S Leong and David R Minkley and Aleksey Zimin and Fabian Grammes and Harald Grove and Arne Gjuvsland and Brian Walenz and Russell A Hermansen and Kris von Schalburg and Eric B Rondeau and Alex Di Genova and Jeevan K A Samy and Jon Olav Vik and Magnus D Vigeland and Lis Caler and Unni Grimholt and Sissel Jentoft and Dag Inge Våge and Pieter de Jong and Thomas Moen and Matthew Baranski and Yniv Palti and Douglas R Smith and James A Yorke and Alexander J Nederbragt and Ave Tooming-Klunderud and Kjetill S Jakobsen and Xuanting Jiang and Dingding Fan and Yan Hu and David A Liberles and Rodrigo Vidal and Patricia Iturra and Steven J M Jones and Inge Jonassen and Alejandro Maass and Stig W Omholt and William S Davidson},

url = {https://doi.org/10.1038/nature17164},

doi = {10.1038/nature17164},

year  = {2016},

date = {2016-04-01},

journal = {Nature},

volume = {533},

number = {7602},

pages = {200--205},

publisher = {Springer Nature},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Bartels2016,

title = {Energy spectrum of the electroweak Pomeron},

author = {Jochen Bartels and Eugene Levin and Marat Siddikov},

url = {https://doi.org/10.1103/physrevd.94.053012},

doi = {10.1103/physrevd.94.053012},

year  = {2016},

date = {2016-01-01},

journal = {Physical Review D},

volume = {94},

number = {5},

publisher = {American Physical Society (APS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Hordijk2016,

title = {Autocatalytic sets in polymer networks with variable catalysis distributions},

author = {Wim Hordijk and Mike Steel},

url = {https://doi.org/10.1007/s10910-016-0666-z},

doi = {10.1007/s10910-016-0666-z},

year  = {2016},

date = {2016-01-01},

journal = {Journal of Mathematical Chemistry},

volume = {54},

number = {10},

pages = {1997--2021},

publisher = {Springer Science and Business Media LLC},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Niklitschek2016b,

title = {Distribution, density and relative abundance of Antarctic krill estimated by maximum likelihood geostatistics on acoustic data collected during commercial fishing operations},

author = {E J Niklitschek and G Skaret},

url = {https://doi.org/10.1016/j.fishres.2015.09.017},

doi = {10.1016/j.fishres.2015.09.017},

year  = {2016},

date = {2016-01-01},

journal = {Fisheries Research},

volume = {178},

pages = {114--121},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Hordijk2016b,

title = {Autocatalytic sets in polymer networks with variable catalysis distributions},

author = {Wim Hordijk and Mike Steel},

url = {https://doi.org/10.1007/s10910-016-0666-z},

doi = {10.1007/s10910-016-0666-z},

year  = {2016},

date = {2016-01-01},

journal = {Journal of Mathematical Chemistry},

volume = {54},

number = {10},

pages = {1997--2021},

publisher = {Springer Science and Business Media LLC},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Lien2016b,

title = {The Atlantic salmon genome provides insights into rediploidization},

author = {Sigbjorn Lien and Ben F Koop and Simen R Sandve and Jason R Miller and Matthew P Kent and Torfinn Nome and Torgeir R Hvidsten and Jong S Leong and David R Minkley and Aleksey Zimin and Fabian Grammes and Harald Grove and Arne Gjuvsland and Brian Walenz and Russell A Hermansen and Kris von Schalburg and Eric B Rondeau and Alex Di Genova and Jeevan K A Samy and Jon Olav Vik and Magnus D Vigeland and Lis Caler and Unni Grimholt and Sissel Jentoft and Dag Inge Vage and Pieter de Jong and Thomas Moen and Matthew Baranski and Yniv Palti and Douglas R Smith and James A Yorke and Alexander J Nederbragt and Ave Tooming-Klunderud and Kjetill S Jakobsen and Xuanting Jiang and Dingding Fan and Yan Hu and David A Liberles and Rodrigo Vidal and Patricia Iturra and Steven J M Jones and Inge Jonassen and Alejandro Maass and Stig W Omholt and William S Davidson},

url = {https://doi.org/10.1038/nature17164},

doi = {10.1038/nature17164},

year  = {2016},

date = {2016-01-01},

journal = {Nature},

volume = {533},

number = {7602},

pages = {200--205},

publisher = {Springer Science and Business Media LLC},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{0004-637X-833-1-13,

title = {Unveiling the Role of Galactic Rotation on Star Formation},

author = {José Utreras and Fernando Becerra and Andrés Escala},

url = {http://stacks.iop.org/0004-637X/833/i=1/a=13},

year  = {2016},

date = {2016-01-01},

journal = {The Astrophysical Journal},

volume = {833},

number = {1},

pages = {13},

abstract = {We study the star formation process at galactic scales and the role of rotation through numerical simulations of spiral and starburst galaxies using the adaptive mesh refinement code Enzo. We focus on the study of three integrated star formation laws found in the literature: the Kennicutt–Schmidt (KS) and Silk–Elmegreen (SE) laws, and the dimensionally homogeneous equation proposed by Escala ##IMG## [http://ej.iop.org/images/0004-637X/833/1/13/apjaa4674ieqn1.gif] $rmSigma _mathrmSFRpropto sqrtG/LrmSigma _mathrmgas^1.5$ . We show that using the last we take into account the effects of the integration along the line of sight and find a unique regime of star formation for both types of galaxies, suppressing the observed bi-modality of the KS law. We find that the efficiencies displayed by our simulations are anti-correlated with the angular velocity of the disk Ω for the three laws studied in this work. Finally, we show that the dimensionless efficiency of star formation is well represented by an exponentially decreasing function of ##IMG## [http://ej.iop.org/images/0004-637X/833/1/13/apjaa4674ieqn2.gif] $-1.9rmØmega ŧ_mathrmff^mathrmini$ , where ##IMG## [http://ej.iop.org/images/0004-637X/833/1/13/apjaa4674ieqn3.gif] $ŧ_mathrmff^mathrmini$ is the initial free-fall time. This leads to a unique galactic star formation relation which reduces the scatter of the bi-modal KS, SE, and Escala relations by 43%, 43%, and 35%, respectively.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Stalevski2016,

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},

url = {https://doi.org/10.1093/mnras/stw444},

doi = {10.1093/mnras/stw444},

year  = {2016},

date = {2016-01-01},

journal = {Monthly Notices of the Royal Astronomical Society},

volume = {458},

number = {3},

pages = {2288--2302},

publisher = {Oxford University Press (OUP)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Schmidt2016,

title = {Production of pentaquarks inpA-collisions},

author = {Ivan Schmidt and M Siddikov},

url = {https://doi.org/10.1103/physrevd.93.094005},

doi = {10.1103/physrevd.93.094005},

year  = {2016},

date = {2016-01-01},

journal = {Physical Review D},

volume = {93},

number = {9},

publisher = {American Physical Society (APS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Osorio2016,

title = {Insights on the structural and electronic properties of ScC n $mathplus$ , YC n $mathplus$ , LaC n $mathplus$ (n~=~3–6) systems},

author = {Edison Osorio and Franklin Ferraro and C Z Hadad and Walter A Rabanal-Leon and William Tiznado},

url = {https://doi.org/10.1007/s00214-016-1976-8},

doi = {10.1007/s00214-016-1976-8},

year  = {2016},

date = {2016-01-01},

journal = {Theoretical Chemistry Accounts},

volume = {135},

number = {9},

publisher = {Springer Science and Business Media LLC},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{CernCarrasco2016,

title = {Exploiting the cyclodextrins ability for antioxidants encapsulation: A computational approach to carnosol and carnosic acid embedding},

author = {Jose P Ceron-Carrasco and Helena den-Haan and Jorge Pema-Garcia and Julia Contreras-Garcia and Horacio Perez-Sanchez},

url = {https://doi.org/10.1016/j.comptc.2015.10.028},

doi = {10.1016/j.comptc.2015.10.028},

year  = {2016},

date = {2016-01-01},

journal = {Computational and Theoretical Chemistry},

volume = {1077},

pages = {65--73},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{orhan_acetylcholinesterase_2016,

title = {Acetylcholinesterase inhibitory assessment of isolated constituents from Salsola grandis Freitag, Vural & Adigüzel and molecular modeling studies on N-acetyltryptophan},

author = {Ilkay Erdogan Orhan and Nurgun Kucukboyaci and Ihsan Calis and José P Cerón-Carrasco and Helena Den-Haan and Jorge Peña-García and Horacio Pérez-Sánchez},

url = {http://dx.doi.org/10.1016/j.phytol.2016.10.017},

doi = {10.1016/j.phytol.2016.10.017},

issn = {18767486},

year  = {2016},

date = {2016-01-01},

journal = {Phytochemistry Letters},

abstract = {S. grandis Freitag, Vural & N. Adig??zel is an endemic plant species to Turkey. Since some other Salsola species have been reported to exert cholinesterase inhibitory effect, we aimed to investigate its inhibitory potential against AChE. The EtOH extract and thirteen constituents [ten flavonol derivatives; e.g. isorhamnetin-3-O-rutinoside (1), quercetin-3-O-rutinoside (2), quercetin-3-O-metylether (3), tiliroside (4), isorhamnetin-3-glucuronide (5), isorhamnetin-3-O-glucoside (6), quercetin-3-O-galactoside (7), quercetin-3-O-rhamnoside (8), quercetin (9), and manghaslin (10), two oleanane-type saponosides; e.g. momordin II b (11) and IIc (12) as well as one amino acid derivative, N-acetyltryptophan (13)] isolated from the aerial parts of Salsola grandis (Chenopodiaceae) were tested for their possible inhibitory activity against acetylcholinesterase (AChE), related to pathogenesis of Alzheimer's disease. Although the EtOH extract was inactive, among the isolated compounds, only compound 13 exerted a notable inhibition of 64.90 +/- 1.61% at 50??gmL-1, while compound 12 displayed a low inhibition (21.72 +/- 0.99%). Then, compound 13 was further subjected to molecular modeling experiments in order to give insights about its interactions at atomic level with AChE. The data indicated that N-acetyltryptophan (13) could be a promising model molecule for AD treatment.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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)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 influenced by Raman relaxation.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}