Publicaciones
Publicaciones agradeciendo al NLHPC por el aporte con capacidad de cómputo a sus proyectos de investigación.
Martínez-Cifuentes, Maximiliano; Monroy-Cárdenas, Matías; Millas-Vargas, Juan Pablo; Weiss-López, Boris E; Araya-Maturana, Ramiro
Assessing Parameter Suitability for the Strength Evaluation of Intramolecular Resonance Assisted Hydrogen Bonding in o-Carbonyl Hydroquinones Artículo de revista
En: Molecules, vol. 24, no 2, 2019, ISSN: 1420-3049.
@article{martinez-cifuentes_assessing_2019,
title = {Assessing Parameter Suitability for the Strength Evaluation of Intramolecular Resonance Assisted Hydrogen Bonding in o-Carbonyl Hydroquinones},
author = {Maximiliano Martínez-Cifuentes and Matías Monroy-Cárdenas and Juan Pablo Millas-Vargas and Boris E Weiss-López and Ramiro Araya-Maturana},
url = {http://www.mdpi.com/1420-3049/24/2/280},
doi = {10.3390/molecules24020280},
issn = {1420-3049},
year = {2019},
date = {2019-01-01},
journal = {Molecules},
volume = {24},
number = {2},
abstract = {Intramolecular hydrogen bond (IMHB) interactions have attracted considerable attention due to their central role in molecular structure, chemical reactivity, and interactions of biologically active molecules. Precise correlations of the strength of IMHB’s with experimental parameters are a key goal in order to model compounds for drug discovery. In this work, we carry out an experimental (NMR) and theoretical (DFT) study of the IMHB in a series of structurally similar o-carbonyl hydroquinones. Geometrical parameters, as well as Natural Bond Orbital (NBO) and Quantum Theory of Atoms in Molecules (QTAIM) parameters for IMHB were compared with experimental NMR data. Three DFT functionals were employed to calculated theoretical parameters: B3LYP, M06-2X, and ωB97XD. O…H distance is the most suitable geometrical parameter to distinguish among similar IMHBs. Second order stabilization energies ΔEij(2) from NBO analysis and hydrogen bond energy (EHB) obtained from QTAIM analysis also properly distinguishes the order in strength of the studied IMHB. ΔEij(2) from NBO give values for the IMHB below 30 kcal/mol, while EHB from QTAIM analysis give values above 30 kcal/mol. In all cases, the calculated parameters using ωB97XD give the best correlations with experimental 1H-NMR chemical shifts for the IMHB, with R2 values around 0.89. Although the results show that these parameters correctly reflect the strength of the IMHB, when the weakest one is removed from the analysis, arguing experimental considerations, correlations improve significantly to values around 0.95 for R2.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Urzua-Leiva, Rodrigo; Pino-Rios, Ricardo; Cardenas-Jiron, Gloria
The Influence of Antenna and Anchoring Moieties on the Improvement of Photoelectronic Properties in Zn(II)-Porphyrin-TiO2 as Potential Dye-Sensitized Solar Cells Artículo de revista
En: Phys. Chem. Chem. Phys., pp. –, 2019.
@article{urzua-leiva_influence_2019,
title = {The Influence of Antenna and Anchoring Moieties on the Improvement of Photoelectronic Properties in Zn(II)-Porphyrin-TiO2 as Potential Dye-Sensitized Solar Cells},
author = {Rodrigo Urzua-Leiva and Ricardo Pino-Rios and Gloria Cardenas-Jiron},
url = {http://dx.doi.org/10.1039/C8CP06988C},
doi = {10.1039/C8CP06988C},
year = {2019},
date = {2019-01-01},
journal = {Phys. Chem. Chem. Phys.},
pages = {--},
abstract = {A systematic study for the rational design of porphyrins (P4 spider-shaped derivatives) with potential application in dye-sensitized solar cells is presented. Using density functional theory (DFT) (B3LYP/6-31G*) and time-dependent DFT (M06/6-31G*) we show that the UV-vis absorption properties of a spider-shaped Zn(II) porphyrin, previously synthesized by Stangel et al., may be greatly improved by applying some push-pull strategies in meso positions. We found that the selected triphenylamine push group induces a remarkable improvement in the absorption bands of P4 spider-shaped derivatives. The pull effect reached through the π-electron-rich phenyl group and the benzodithiazole (BTD) group, allowed the Q bands to be red-shifted up to 689 nm, much longer than the 593 nm reported experimentally for the original spider-shaped porphyrin. The adsorption results of the P4 spider-shaped derivatives onto a TiO2-anatase surface model [Ti16O34H4] through the carboxylic acid group showed that the adsorptions energies were favourable and very similar in all cases. Natural bond orbitals (NBO) indicated a two-center bond (BD) O(carboxyl)-Ti(TiO2) for the porphyrin with the highest adsorption energy (8.27 kcal/mol), and donor acceptor interactions from LP O(carboxyl) to Ti(TiO2) for the other porphyrins. The natural transition orbitals (NTO) for P4-derivatives-TiO2 confirm the nature of the excited states associated with Q and Soret bands. Finally, the frontier molecular orbitals revealed charge-separated states between those occupied and unoccupied, indicating a favourable charge-transfer process between the dyes and the surface conduction bands. In conclusion, this work showed a systematic study based in the push-pull strategy that improves the performance of porphyrins with the purpose to be used in dye-sensitized solar cells.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Valenzuela, Gerson E
Computer Simulation of the Effect of Wetting Conditions on the Solvation Force and Pull-Off Force of Water Confined between Two Flat Substrates Artículo de revista
En: JOURNAL OF PHYSICAL CHEMISTRY C, vol. 123, no 2, pp. 1252–1259, 2019, ISSN: 1932-7447.
@article{valenzuela_computer_2019,
title = {Computer Simulation of the Effect of Wetting Conditions on the Solvation Force and Pull-Off Force of Water Confined between Two Flat Substrates},
author = {Gerson E Valenzuela},
doi = {10.1021/acs.jpcc.8b09907},
issn = {1932-7447},
year = {2019},
date = {2019-01-01},
journal = {JOURNAL OF PHYSICAL CHEMISTRY C},
volume = {123},
number = {2},
pages = {1252--1259},
abstract = {Modeling experimental results of pull-off versus relative humidity obtained by atomic force microscopy (AFM) has suggested that the classic interaction force models (van der Waals and capillarity) do not capture the water behavior confined between two surfaces at a distance D approximate to 1 nm. In this paper, pull-off generated by bridges of water confined between two flat substrates is studied using molecular dynamics simulations, varying the wetting conditions and the number of water molecules of the bridge. The method used imitates the approach and retraction curves in AFM. The confined water exhibits an oscillatory solvation force for D textless 1.3 nm for both hydrophilic and hydrophobic surfaces. For hydrophilic surfaces, the pull-off corresponds precisely to the maximum of attractive force produced at D approximate to 0.7 nm, where the bridge is composed of two water layers. These results are applicable to the tip-sample nanocontact of experimental systems for substrates at a contact angle textgreater40 degrees.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Poch, Andrea; Villanelo, Felipe; Henriquez, Soledad; Kohen, Paulina; Muñoz, Alex; Strauss, Jerome F; Devoto, Luigi
Molecular modelling predicts that 2-methoxyestradiol disrupts HIF function by binding to the PAS-B domain Artículo de revista
En: Steroids, 2019, ISSN: 0039-128X.
@article{poch_molecular_2019,
title = {Molecular modelling predicts that 2-methoxyestradiol disrupts HIF function by binding to the PAS-B domain},
author = {Andrea Poch and Felipe Villanelo and Soledad Henriquez and Paulina Kohen and Alex Muñoz and Jerome F Strauss and Luigi Devoto},
url = {http://www.sciencedirect.com/science/article/pii/S0039128X19300212},
doi = {https://doi.org/10.1016/j.steroids.2019.02.004},
issn = {0039-128X},
year = {2019},
date = {2019-01-01},
journal = {Steroids},
abstract = {An estradiol metabolite, 2-methoxyestradiol (2ME), has emerged as an important regulator of ovarian physiology. 2ME is recognized as a potent anti-angiogenic agent in clinical trials and laboratory studies. However, little is known about its molecular actions and its endogenous targets. 2ME is produced by human ovarian cells during the normal menstrual cycle, being higher during regression of the corpus luteum, and is postulated to be involved in the anti-angiogenic process that plays out during luteolysis. We utilized cell biology techniques to understand the molecular mechanism of 2ME anti-angiogenic effects on human granulosa luteal cells. The principal effect of 2ME was to alter Hypoxia Inducible Factor 1A (HIF1A) sub-cellular localization. Molecular modelling and multiple bioinformatics tools indicated that 2ME impairs Hypoxia Inducible Factor complex (HIF) nuclear translocation by binding to a buried pocket in the HIF1A Per Arnt Sim (PAS)-B domain. Binding of 2ME to HIF1A protein is predicted to perturb HIF1A-Hypoxia Inducible Factor B (HIFB) interaction, a key step in HIF nuclear translocation, preventing the transcriptional actions of HIF, including Vascular Endotelial Growth Factor (VEGF) gene activation. To our knowledge, 2ME is the first putative HIF endogenous ligand characterized with anti-angiogenic activity. This postulate has important implications for reproduction, because angiogenic processes are critical for ovarian follicular development, ovulation and corpus luteum regression. The present research could contribute to the development of novel pharmacological approaches for controlling HIF activity in human reproductive diseases.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Garate, Jose Antonio; Bernardin, Alejandro; Escalona, Yerko; Yañez, Carlos; English, Niall Joseph; Perez-Acle, Tomas
Orientational and Folding Thermodynamics via Electric Dipole Moment Restraining Artículo de revista
En: The Journal of Physical Chemistry B, 2019, ISSN: 1520-6106.
@article{garate_orientational_2019,
title = {Orientational and Folding Thermodynamics via Electric Dipole Moment Restraining},
author = {Jose Antonio Garate and Alejandro Bernardin and Yerko Escalona and Carlos Yañez and Niall Joseph English and Tomas Perez-Acle},
url = {https://doi.org/10.1021/acs.jpcb.8b09374},
doi = {10.1021/acs.jpcb.8b09374},
issn = {1520-6106},
year = {2019},
date = {2019-01-01},
journal = {The Journal of Physical Chemistry B},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Morell, Suárez E; León, Andrea; Miwa, Hiroki R; Vargas, P
Control of magnetism in bilayer CrI3 by an external electric field Artículo de revista
En: 2D Materials, vol. 6, no 2, pp. 025020, 2019.
@article{morell_control_2019,
title = {Control of magnetism in bilayer CrI3 by an external electric field},
author = {Suárez E Morell and Andrea León and Hiroki R Miwa and P Vargas},
url = {https://doi.org/10.1088%2F2053-1583%2Fab04fb},
doi = {10.1088/2053-1583/ab04fb},
year = {2019},
date = {2019-01-01},
journal = {2D Materials},
volume = {6},
number = {2},
pages = {025020},
abstract = {Recently intrinsic ferromagnetism in two-dimensional(2D) van der Waals materials was discovered (Huang et al 2017 Nature 546 270–3; Gong et al 2017 Nature 546 265–9; O’Hara et al 2018 Nano Lett. 18 3125–31). A monolayer of Chromiun triiodide(CrI3) is ferromagnetic while a bilayer structure was reported to be anti-ferromagnetic, moreover an external electric field changes its magnetic phase (Jiang et al 2018 Nat. Mater. 17 406–10). We have studied the two found in nature stackings of CrI3 bilayers and found that indeed the magnetic phase of one of them can be tuned by an external electric field while the other remains ferromagnetic. We simulate those results with ab initio calculations and explain them with a simple model based on a rigid shift of the bands associated with different spins. The model can be applied to similar van der Waal stacked insulating bilayer anti-ferromagnets.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Ríos, Paulina L; Povea, Paula; Cerda-Cavieres, Christopher; Arroyo, Juan L; Morales-Verdejo, Cesar; Abarca, Gabriel; Camarada, María B
Novel in situ synthesis of copper nanoparticles supported on reduced graphene oxide and its application as a new catalyst for the decomposition of composite solid propellants Artículo de revista
En: RSC Advances, vol. 9, no 15, pp. 8480–8489, 2019.
@article{rios_novel_2019,
title = {Novel in situ synthesis of copper nanoparticles supported on reduced graphene oxide and its application as a new catalyst for the decomposition of composite solid propellants},
author = {Paulina L Ríos and Paula Povea and Christopher Cerda-Cavieres and Juan L Arroyo and Cesar Morales-Verdejo and Gabriel Abarca and María B Camarada},
url = {http://dx.doi.org/10.1039/C9RA00789J},
doi = {10.1039/C9RA00789J},
year = {2019},
date = {2019-01-01},
journal = {RSC Advances},
volume = {9},
number = {15},
pages = {8480--8489},
abstract = {The catalytic activity of graphene oxide (GO), reduced graphene oxide (rGO), copper nanoparticles (CuNP) and rGO supported copper nanoparticles (rGOtextbarCuNP) was investigated for the thermal decomposition of ammonium perchlorate (AP). GO was synthesized using a methodology based on hydrophilic oxidation, while an environmentally friendly and non-toxic reducing agent, l-ascorbic acid, was applied for the in situ reduction of copper and GO. The supporting rGO reduced the mean size of the copper nanoparticles from approximately 6 to 2 Å due to the presence of stabilizing functional groups on the graphitic structure. Theoretical studies through Density Functional Theory revealed the important role of the epoxy and carbonyl groups of rGO on the stabilization of copper. The thermal decomposition process was studied based on DSC and TGA. GO, and rGO did not show a significant catalytic influence in the decomposition of AP. CuNP reduced the decomposition temperature of AP in greater magnitude than rGOtextbarCuNP however, the synergistic effect of the rGO and CuNP increased the energy release significantly.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Baruteau, Clément; Barraza, Marcelo; Pérez, Sebastián; Casassus, Simon; Dong, Ruobing; Lyra, Wladimir; Marino, Sebastián; Christiaens, Valentin; Zhu, Zhaohuan; Carmona, Andrés; Debras, Florian; Alarcon, Felipe
Dust traps in the protoplanetary disc MWC 758: two vortices produced by two giant planets? Informe técnico
2019.
@techreport{baruteau_dust_2019,
title = {Dust traps in the protoplanetary disc MWC 758: two vortices produced by two giant planets?},
author = {Clément Baruteau and Marcelo Barraza and Sebastián Pérez and Simon Casassus and Ruobing Dong and Wladimir Lyra and Sebastián Marino and Valentin Christiaens and Zhaohuan Zhu and Andrés Carmona and Florian Debras and Felipe Alarcon},
url = {https://arxiv.org/pdf/1903.06537.pdf},
year = {2019},
date = {2019-01-01},
pages = {1--18},
abstract = {Resolved ALMA and VLA observations indicate the existence of two dust traps in the protoplanetary disc MWC 758. By means of 2D gas+dust hydrodynamical simulations post-processed with 3D dust radiative transfer calculations, we show that the spirals in scattered light, the eccentric, asymmetric ring and the crescent-shaped structure in the (sub)millimetre can all be caused by two giant planets: a 1.5-Jupiter mass planet at 35 au (inside the spirals) and a 5-Jupiter mass planet at 140 au (outside the spirals). The outer planet forms a dust-trapping vortex at the inner edge of its gap (at ∼85 au), and the continuum emission of this dust trap reproduces the ALMA and VLA observations well. The outer planet triggers several spiral arms which are similar to those observed in polarised scattered light. The inner planet also forms a vortex at the outer edge of its gap (at ∼50 au), but it decays faster than the vortex induced by the outer planet, as a result of the disc's turbulent viscosity. The vortex decay can explain the eccentric inner ring seen with ALMA as well as the low signal and larger azimuthal spread of this dust trap in VLA observations. Finding the thermal and kinematic signatures of both giant planets could verify the proposed scenario.},
keywords = {},
pubstate = {published},
tppubtype = {techreport}
}
Bravo, Silvana; Larama, Giovanni; Quiñones, John; Paz, Erwin; Rodero, Evangelina; Sepúlveda, Néstor
Genetic diversity and phylogenetic relationship among araucana creole sheep and Spanish sheep breeds Artículo de revista
En: Small Ruminant Research, vol. 172, pp. 23 - 30, 2019, ISSN: 0921-4488.
@article{BRAVO201923,
title = {Genetic diversity and phylogenetic relationship among araucana creole sheep and Spanish sheep breeds},
author = {Silvana Bravo and Giovanni Larama and John Quiñones and Erwin Paz and Evangelina Rodero and Néstor Sepúlveda},
url = {http://www.sciencedirect.com/science/article/pii/S0921448819300045},
doi = {https://doi.org/10.1016/j.smallrumres.2019.01.007},
issn = {0921-4488},
year = {2019},
date = {2019-01-01},
journal = {Small Ruminant Research},
volume = {172},
pages = {23 - 30},
abstract = {Knowledge of genetic diversity and relationship among domestic animals is important for sustainable strategies and conservation plans evaluating genetic diversity within and across breeds. Due to the lack of studies focusing on the genetic relationship between the European and South American creole populations, we performed comprehensive genetic analyses of nine sheep breeds raised in Spain compared with Araucana creole sheep. The Araucana creole sheep is an autochthonous breed raised in the south of Chile and represents an important zoogenetic resource for the local economy. The aim of this research was to characterize the genetic variability and structure based on individual genotypes. A total of 179 individuals were analyzed (Ile de France, IF n = 18, Merino Español, ME n = 18, Merino de Grazalema, MG n = 16, Merino Negro, MN n = 18, Montesina, MO n = 19, Merino Precoz, MP n = 18, Segureña, SE n = 17, Churra Lebrijana, CL n = 14, Fleischschaf, FL n = 13, Araucana, AR n = 28) by using 19 microsatellite markers. In total, 281 alleles were observed, and the value of average polymorphic information content was 0.81. The estimated diversity parameters indicated that populations retained high levels of genetic diversity (0.69 ± 0.06) and revealed the existence of genetic differentiation among the groups (FST = 10.1%). We found that the highest inbreeding coefficient was in the MP (FIS = 0.121). The study also proved the short genetic distance between ME and MG, whereas MO and MP were the most distant populations. Finally, AR presented a short genetic distance with the SE breed. The STRUCTURE analyses revealed that the populations have a particular genetic background and presented different levels of admixture. The most appropriate cluster number was K = 7. This work is the first report to confirm historical information about the genetic origin of the domestic creole population in Chile and its relationship with European breeds. Overall, the population parameters reported here provide useful information for establishing support in terms of decision-making about their conservation.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Lagos-Álvarez, Bernardo; Padilla, Leonardo; Mateu, Jorge; Ferreira, Guillermo
A Kalman filter method for estimation and prediction of space–time data with an autoregressive structure Artículo de revista
En: Journal of Statistical Planning and Inference, 2019, ISSN: 0378-3758.
@article{lagos-alvarez_kalman_2019,
title = {A Kalman filter method for estimation and prediction of space–time data with an autoregressive structure},
author = {Bernardo Lagos-Álvarez and Leonardo Padilla and Jorge Mateu and Guillermo Ferreira},
url = {http://www.sciencedirect.com/science/article/pii/S0378375819300278},
doi = {https://doi.org/10.1016/j.jspi.2019.03.005},
issn = {0378-3758},
year = {2019},
date = {2019-01-01},
journal = {Journal of Statistical Planning and Inference},
abstract = {We propose a new Kalman filter algorithm to provide a formal statistical analysis of space–time data with an autoregressive structure. The Kalman filter technique allows to capture the temporal dependence as well as the spatial correlation structure through state-space equations, and it is aimed to perform statistical inference in terms of both parameter estimation and prediction at unobserved locations. We put in relevance the nugget effect at the observation equation. We test our procedure and compare it with classical kriging prediction via an intensive simulation study. We show that the Kalman filter is superior in both the estimation, without using a plug-in approach, and prediction for spatio-temporal data, providing a suitable formal procedure for the statistical analysis of space–time data. Finally, an application to the prediction of daily air temperature data in some regions of southern Chile is presented.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Villegas-Escobar, Nery; Poater, Albert; Solà, Miquel; Schaefer, Henry F; Toro-Labbé, Alejandro
Decomposition of the electronic activity in competing [5,6] and [6,6] cycloaddition reactions between C60 and cyclopentadiene Artículo de revista
En: Phys. Chem. Chem. Phys., vol. 21, no 9, pp. 5039–5048, 2019.
@article{villegas-escobar_decomposition_2019,
title = {Decomposition of the electronic activity in competing [5,6] and [6,6] cycloaddition reactions between C60 and cyclopentadiene},
author = {Nery Villegas-Escobar and Albert Poater and Miquel Solà and Henry F Schaefer and Alejandro Toro-Labbé},
url = {http://dx.doi.org/10.1039/C8CP07626J},
doi = {10.1039/C8CP07626J},
year = {2019},
date = {2019-01-01},
journal = {Phys. Chem. Chem. Phys.},
volume = {21},
number = {9},
pages = {5039--5048},
abstract = {Fullerenes, in particular C60, are important molecular entities in many areas, ranging from material science to medicinal chemistry. However, chemical transformations have to be done in order to transform C60 in added-value compounds with increased applicability. The most common procedure corresponds to the classical Diels–Alder cycloaddition reaction. In this research, a comprehensive study of the electronic activity that takes place in the cycloaddition between C60 and cyclopentadiene toward the [5,6] and [6,6] reaction pathways is presented. These are competitive reaction mechanisms dominated by σ and π fluctuating activity. To better understand the electronic activity at each stage of the mechanism, the reaction force (RF) and the symmetry-adapted reaction electronic flux (SA-REF, JΓi(ξ)) have been used to elucidate whether π or σ bonding changes drive the reaction. Since the studied cycloaddition reaction proceeds through a Cs symmetry reaction path, two SA-REF emerge: JA′(ξ) and JA′′(ξ). In particular, JA′(ξ) mainly accounts for bond transformations associated with π bonds, while JA′′(ξ) is sensitive toward σ bonding changes. It was found that the [6,6] path is highly favored over the [5,6] with respect to activation energies. This difference is primarily due to the less intensive electronic reordering of the σ electrons in the [6,6] path, as a result of the pyramidalization of carbon atoms in C60 (sp2 → sp3 transition). Interestingly, no substantial differences in the π electronic activity from the reactant complex to the transition state structure were found when comparing the [5,6] and [6,6] paths. Partition of the kinetic energy into its symmetry contributions indicates that when a bond is being weakened/broken (formed/strengthened) non-spontaneous (spontaneous) changes in the electronic activity occur, thus prompting an increase (decrease) of the kinetic energy.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Montalva-Medel, Marco; Rica, Sergio; Urbina, Felipe
Phase space classification of an Ising Cellular Automaton: the Q2R model Informe técnico
2019.
@techreport{montalva-medel_phase_2019,
title = {Phase space classification of an Ising Cellular Automaton: the Q2R model},
author = {Marco Montalva-Medel and Sergio Rica and Felipe Urbina},
url = {https://arxiv.org/pdf/1903.11761.pdf},
year = {2019},
date = {2019-01-01},
abstract = {An exact characterization of the different dynamical behavior that exhibit the space phase of a reversible and conservative cellular automaton, the so called Q2R model, is shown in this paper. Q2R is a cellular automaton which is a dynamical variation of the Ising model in statistical physics and whose space of configurations grows exponentially with the system size. As a consequence of the intrinsic reversibility of the model, the phase space is composed only by configurations that belong to a fixed point or a limit cycle. In this work we classify them in four types accordingly to well differentiated topological characteristics. Three of them-which we call of type S-I, S-II and S-III-share a symmetry property, while the fourth, which we call of type AS, does not. Specifically, we prove that any configuration of Q2R belongs to one of the four previous limit cycles. Moreover, at a combinatorial level, we are able to determine the number of limit cycles for some small periods which are almost always present in the Q2R. Finally, we provide a general overview of the resulting decomposition of the arbitrary size Q2R phase space, in addition, we realize an exhaustive study of a small Ising system (4 × 4) which is fully analyzed under this new framework.},
keywords = {},
pubstate = {published},
tppubtype = {techreport}
}
Ley, Francisco; Riquelme, Mario; Sironi, Lorenzo; Verscharen, Daniel; Sandoval, Astor
Stochastic ion acceleration by the ion-cyclotron instability in a growing magnetic field Informe técnico
2019.
@techreport{ley_stochastic_2019,
title = {Stochastic ion acceleration by the ion-cyclotron instability in a growing magnetic field},
author = {Francisco Ley and Mario Riquelme and Lorenzo Sironi and Daniel Verscharen and Astor Sandoval},
url = {https://arxiv.org/pdf/1903.11238.pdf},
year = {2019},
date = {2019-01-01},
abstract = {Using 1D and 2D particle-in-cell (PIC) simulations of a plasma with a growing magnetic field B, we show that ions can be stochastically accelerated by the ion-cyclotron (IC) instability. As B grows, an ion pressure anisotropy p ⊥,i textbackslashtextgreater p textbartextbar,i arises, due to the adiabatic invariance of the ion magnetic moment (p textbartextbar,i and p ⊥,i are the ion pressures parallel and perpendicular to B). When initially β i = 0.5 (β i ≡ 8πp i /textbarBtextbar 2 , where p i is the ion isotropic pressure), the pressure anisotropy is limited mainly by inelastic pitch-angle scattering provided by the IC instability, which in turn produces a non-thermal tail in the ion energy spectrum. After B is amplified by a factor ∼ 2.7, this tail can be approximated as a power-law of index ∼ 3.4 plus two non-thermal bumps, and accounts for 2 − 3% of the ions and ∼ 18% of their kinetic energy. On the contrary, when initially β i = 2, the ion scattering is dominated by the mirror instability and the acceleration is suppressed. This implies that efficient ion acceleration requires that initially β i 1. Although we focus on cases where B is amplified by plasma shear, we check that the acceleration occurs similarly if B grows due to plasma compression. Our results are valid in a sub-relativistic regime where the ion thermal energy is ∼ 10% of the ion rest mass energy. This acceleration process can thus be relevant in the inner region of low-luminosity accretion flows around black holes.},
keywords = {},
pubstate = {published},
tppubtype = {techreport}
}
Medina, Exequiel; Villalobos, Pablo; Coñuecar, Ricardo; Ramírez-Sarmiento, César A; Babul, Jorge
The protonation state of an evolutionarily conserved histidine modulates domainswapping stability of FoxP1 Artículo de revista
En: Scientific Reports, vol. 9, no 1, pp. 5441, 2019, ISSN: 2045-2322.
@article{medina_protonation_2019,
title = {The protonation state of an evolutionarily conserved histidine modulates domainswapping stability of FoxP1},
author = {Exequiel Medina and Pablo Villalobos and Ricardo Coñuecar and César A Ramírez-Sarmiento and Jorge Babul},
url = {https://doi.org/10.1038/s41598-019-41819-5},
doi = {10.1038/s41598-019-41819-5},
issn = {2045-2322},
year = {2019},
date = {2019-01-01},
journal = {Scientific Reports},
volume = {9},
number = {1},
pages = {5441},
abstract = {Forkhead box P (FoxP) proteins are members of the versatile Fox transcription factors, which control the timing and expression of multiple genes for eukaryotic cell homeostasis. Compared to other Fox proteins, they can form domain-swapped dimers through their DNA-binding –forkhead– domains, enabling spatial reorganization of distant chromosome elements by tethering two DNA molecules together. Yet, domain swapping stability and DNA binding affinity varies between different FoxP proteins. Experimental evidence suggests that the protonation state of a histidine residue conserved in all Fox proteins is responsible for pH-dependent modulation of these interactions. Here, we explore the consequences of the protonation state of another histidine (H59), only conserved within FoxM/O/P subfamilies, on folding and dimerization of the forkhead domain of human FoxP1. Dimer dissociation kinetics and equilibrium unfolding experiments demonstrate that protonation of H59 leads to destabilization of the domain-swapped dimer due to an increase in free energy difference between the monomeric and transition states. This pH–dependence is abolished when H59 is mutated to alanine. Furthermore, anisotropy measurements and molecular dynamics evidence that H59 has a direct impact in the local stability of helix H3. Altogether, our results highlight the relevance of H59 in domain swapping and folding stability of FoxP1.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Stalevski, Marko; Tristram, Konrad R W; Asmus, Daniel
Dissecting the active galactic nucleus in Circinus – II. A thin dusty disc and a polar outflow on parsec scales Artículo de revista
En: Monthly Notices of the Royal Astronomical Society, vol. 484, no 3, pp. 3334-3355, 2019, ISSN: 0035-8711.
@article{10.1093/mnras/stz220,
title = {Dissecting the active galactic nucleus in Circinus – II. A thin dusty disc and a polar outflow on parsec scales},
author = {Marko Stalevski and Konrad R W Tristram and Daniel Asmus},
url = {https://doi.org/10.1093/mnras/stz220},
doi = {10.1093/mnras/stz220},
issn = {0035-8711},
year = {2019},
date = {2019-01-01},
journal = {Monthly Notices of the Royal Astronomical Society},
volume = {484},
number = {3},
pages = {3334-3355},
abstract = {Recent observations which resolved the mid-infrared (MIR) emission of nearby active galactic nuclei (AGNs), surprisingly revealed that their dust emission appears prominently extended in the polar direction, at odds with the expectations from the canonical dusty torus. This polar dust, tentatively associated with dusty winds driven by radiation pressure, is found to have a major contribution to the MIR flux from scales of a few to hundreds of parsecs. When facing a potential change of paradigm, case studies of objects with the best intrinsic resolution are essential. One such source with a clear detection of polar dust is a nearby, well-known AGN in the Circinus galaxy. In the first paper, we successfully explained the peculiar MIR morphology of Circinus observed on large, tens of parsec scales with a model consisting of a compact dusty disc and an extended hollow dusty cone. In this work, we further refine the model on smaller, parsecs scales to test whether it can also explain the MIR interferometric data. We find that a model composed of a thin dusty disc seen almost edge-on and a polar outflow in the form of a hyperboloid shell can reproduce well the VLTI/MIDI observations at all wavelengths, baselines, and position angles. In contrast, while providing a good fit to the integrated MIR spectrum, the dusty torus model fails to reproduce the spatially resolved interferometric data. We put forth the disc + hyperboloid wind model of Circinus AGN as a prototype for the dust structure in the AGN population with polar dust.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Gajardo, Daniel; Escauriaza, Cristián; Ingram, David M
Capturing the development and interactions of wakes in tidal turbine arrays using a coupled BEM-DES model Artículo de revista
En: Ocean Engineering, vol. 181, pp. 71 - 88, 2019, ISSN: 0029-8018.
@article{GAJARDO201971,
title = {Capturing the development and interactions of wakes in tidal turbine arrays using a coupled BEM-DES model},
author = {Daniel Gajardo and Cristián Escauriaza and David M Ingram},
url = {http://www.sciencedirect.com/science/article/pii/S0029801819301532},
doi = {https://doi.org/10.1016/j.oceaneng.2019.03.064},
issn = {0029-8018},
year = {2019},
date = {2019-01-01},
journal = {Ocean Engineering},
volume = {181},
pages = {71 - 88},
abstract = {As tidal and hydrokinetic energy systems develop, new tools are needed to assess quantitatively the effects of turbines on the environment and to estimate their performance. When installed in an array, turbine wakes interact, increasing the complexity of the flow and changing their performance. Experimental and numerical approaches have been employed to analyze flows with multiple turbines, but it is not yet clear which level of detail is necessary to represent the flow hydrodynamics and the details of the devices. In numerical approaches, questions remain on the selection of turbulence models and turbine representations, since more realistic but computationally expensive methodologies not necessarily produce an improvement on the understanding of these flows. In this investigation we perform simulations of turbine arrays to study the hydrodynamics of wakes and their interactions, comparing with experiments and previous simulations. We propose a methodology that couples detached-eddy simulations (DES) with Blade Element Momentum (BEM), showing that by capturing the dynamically-rich coherent structures of the flow, we improve the description of mean quantities and turbine performance. The results show that for downstream turbines, there is an accelerated wake development, increasing the temporal variability of the bed shear stress, and the power and thrust coefficients.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Echeverri, Andrea; Gomez, Tatiana; Hadad, C Z
Ammonia borane dehydrogenation tendencies using Pt4, Au4, and Pt2Au2 clusters as catalysts Artículo de revista
En: Molecular Catalysis, vol. 471, pp. 9 - 20, 2019, ISSN: 2468-8231.
@article{ECHEVERRI20199,
title = {Ammonia borane dehydrogenation tendencies using Pt4, Au4, and Pt2Au2 clusters as catalysts},
author = {Andrea Echeverri and Tatiana Gomez and C Z Hadad},
url = {http://www.sciencedirect.com/science/article/pii/S2468823119301713},
doi = {https://doi.org/10.1016/j.mcat.2019.04.012},
issn = {2468-8231},
year = {2019},
date = {2019-01-01},
journal = {Molecular Catalysis},
volume = {471},
pages = {9 - 20},
abstract = {Small metallic clusters -mediated gas phase catalysis studies give lights to understand simple and complex catalytic processes, and help in the discovery and explanation of non-traditional “molecular-scale” catalytic systems. In this framework and in the context of clean energy sources based on hydrogen, a comparative study about ammonia borane (AB = NH3BH3) dehydrogenation tendencies, using Pt4, Au4, and Pt2Au2 clusters as catalysts, is made. Molecular details on thermal, kinetic (mechanistic) and reactivity factors are revealed. Our results indicate that all the metal tetramers studied here tends to dehydrogenate the ammonia borane molecule, being the processes exothermic, exergonic and fast. Among the studied catalysts, Pt2Au2 shows the best results, because is capable of easily detach several hydrogen atoms, with high probability of taking them out simultaneously, both from B and N, which helps in avoiding the breakage of B–N bond of AB, what is known to produce the poisoning of the catalyst by ammonia generation.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Gallardo-Fuentes, Sebastián; Ormazabal-Toledo, Rodrigo
σ-Hole promotes the Concertedness in Nucleophilic Aromatic Substitution reactions of nitroarenes Artículo de revista
En: New J. Chem., pp. -, 2019.
@article{C9NJ01493D,
title = {σ-Hole promotes the Concertedness in Nucleophilic Aromatic Substitution reactions of nitroarenes},
author = {Sebastián Gallardo-Fuentes and Rodrigo Ormazabal-Toledo},
url = {http://dx.doi.org/10.1039/C9NJ01493D},
doi = {10.1039/C9NJ01493D},
year = {2019},
date = {2019-01-01},
journal = {New J. Chem.},
pages = {-},
publisher = {The Royal Society of Chemistry},
abstract = {The mechanism of the SNAr reactions between 1-halo-2,4-dinitrobenzenes and amines was revisited by means of DFT calculations. Remarkably and contrary to the traditional text-book perspective, the dehalogenation of 1-X-2,4 -dinitrobenzenes bearing good leaving groups (X=Cl, Br and I) by soft nucleophiles involves a single-step mechanism passing through a barrierless C-X bond cleavage step. Solely the reaction of 1-fluoro-2,4-dinitrobenzene follow the traditional additionelimination pathway. The analysis of the charge transfer patterns along the reaction path for the whole systems studied, suggests that for those nitroarenes exhibiting s-holes the dehalogenation mechanism occurs through a single-step. Nucleophile effects on the reaction rates were also discussed.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Mella, Andy; Cortés-Arriagada, Diego
Computational quest of adsorbents based on doped graphene nanosheets for phosgene uptake, and analysis of the co-adsorption phenomena Artículo de revista
En: Synthetic Metals, vol. 252, pp. 142 - 150, 2019, ISSN: 0379-6779.
@article{MELLA2019142,
title = {Computational quest of adsorbents based on doped graphene nanosheets for phosgene uptake, and analysis of the co-adsorption phenomena},
author = {Andy Mella and Diego Cortés-Arriagada},
url = {http://www.sciencedirect.com/science/article/pii/S0379677919301316},
doi = {https://doi.org/10.1016/j.synthmet.2019.04.020},
issn = {0379-6779},
year = {2019},
date = {2019-01-01},
journal = {Synthetic Metals},
volume = {252},
pages = {142 - 150},
abstract = {A density functional theory study was performed to analyse the interaction of COCl2 onto A-doped graphene nanosheets (AG, where A: Al, Si, Ti, Cr, Mn, Fe). Adsorption configurations, adsorption energies, electronic properties, and the interaction in a co-adsorption regime were characterised in detail for all the adsorbent-adsorbate complexes. The results show that these materials are excellent COCl2 adsorbents, with adsorption energies of up to 1.1 eV/molecule and remarkable changes in the electronic properties. The changes in the adsorption stability in a co-adsorption regime indicates that TiG and CrG are efficient adsorbents at low and high relative COCl2 concentrations; while, AlG, MnG and FeG will be efficient only at low relative COCl2 concentrations, where the adsorption stability per COCl2 molecule significantly decreases with respect to the single adsorption. Otherwise, the COCl2 adsorption and electronic response in aerobic environments was found to be suitable only for CrG and MnG, where the electronic response is based on the recognition of the [COCl2]δ+–dopant–[O2]δ− intermediate. This work allows to propose new graphene-based materials for the adsorption, filtration, and/or collection of toxic COCl2.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Travisany, Dante; Ayala-Raso, Anibal; Genova, Alex Di; Monsalve, Liliam; Bernales, Maricarmen; Martínez, Juan Pablo; González-Agüero, Mauricio; Defilippi, Bruno; Cherian, Sam; Maass, Alejandro; Fuentes, Lida
RNA-Seq analysis and transcriptome assembly of raspberry fruit (Rubus idaeus ¨Heritage¨) revealed several candidate genes involved in fruit development and ripening Artículo de revista
En: Scientia Horticulturae, vol. 254, pp. 26 - 34, 2019, ISSN: 0304-4238.
@article{TRAVISANY201926,
title = {RNA-Seq analysis and transcriptome assembly of raspberry fruit (Rubus idaeus ¨Heritage¨) revealed several candidate genes involved in fruit development and ripening},
author = {Dante Travisany and Anibal Ayala-Raso and Alex Di Genova and Liliam Monsalve and Maricarmen Bernales and Juan Pablo Martínez and Mauricio González-Agüero and Bruno Defilippi and Sam Cherian and Alejandro Maass and Lida Fuentes},
url = {http://www.sciencedirect.com/science/article/pii/S0304423819302663},
doi = {https://doi.org/10.1016/j.scienta.2019.04.018},
issn = {0304-4238},
year = {2019},
date = {2019-01-01},
journal = {Scientia Horticulturae},
volume = {254},
pages = {26 - 34},
abstract = {Using Illumina HiSeq ™ 2000 sequencing platform (100 bp double-end reads), we performed transcriptome analysis of flower (F), green (G) and pink (P) fruit stages of red raspberry. Transcriptome was obtained by the de-novo assembly of 298 Million high-quality reads through Trinity assembler, out of the 41,650 high quality transcripts, 18,171 coding sequences were successfully characterized using databases such as UniProtKB, NCBI Non-Redundant, KEGG, Gene Ontology, and InterPro-Scan. A total of 2409 transcripts were further identified as differentially expressed genes (DEGs) between the three libraries generated, and 253 DEGs were found between different fruit stages. Singular enrichment analysis of gene ontology (GO) detected an important group of DEGs over-expressed during fruit development; and associated with ethylene, auxin conjugation, abscisic acid response, brassinosteroids biosynthesis and signaling, and cell-wall disassembly processes. Our transcriptome data provides valuable insights on genes involved in the ripening process of Rubus fruit, as a representative of non-model fruit species, and may help in developing these cultivars with improved fruit quality characteristics in the years to come.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Montecinos, Rodrigo; Gazitúa, Marcela; Santos, José G
En: New J. Chem., vol. 43, pp. 6372-6379, 2019.
@article{C9NJ00385A,
title = {The effect of the electrophilic group on the hierarchy of nucleofuges in the aminolysis reactions of thiol- and dithiocarbonates with secondary alicyclic amines: A kinetic and theoretical study},
author = {Rodrigo Montecinos and Marcela Gazitúa and José G Santos},
url = {http://dx.doi.org/10.1039/C9NJ00385A},
doi = {10.1039/C9NJ00385A},
year = {2019},
date = {2019-01-01},
journal = {New J. Chem.},
volume = {43},
pages = {6372-6379},
publisher = {The Royal Society of Chemistry},
abstract = {The aminolysis reactions of O-(4-nitrophenyl) S-aryl dithiocarbonates with different secondary alicyclic amines (SAA) lead to the formation of different 4-nitrophenyl : S-aryl ratios (56 : 44 and 47 : 53 for benzenethiol and 4-chlorobenzenethiol, respectively). For the corresponding thiolcarbonates, 4-nitrophenol was the lone product, evidencing the effect of the electrophile moiety on the nucleofugacity hierarchy. The kinetic results show that in the mechanism there are two tetrahedral intermediates: one zwitterionic (T±) and one anionic (T−). As model reactions, the reactions of O-(4-nitrophenyl) S-phenyl thiol- and dithiocarbonates with morpholine were theoretically examined using DFT methods. Theoretical calculations were performed using a continuous solvation model in the absence and presence of one and two explicit water molecules. The microsolvation of T− by one explicit water molecule was predicted as having O-(4-nitrophenyl) : S-phenyl distributions of 52 : 48 and 98 : 2 for dithiocarbonates and thiolcarbonates, respectively. These results have allowed us to establish that processes such as microsolvation, electronic distribution and the structure of the reactive centers participate in the departure of the leaving groups in the thiolcarbonate and dithiocarbonate aminolysis, although the preferential solvation of these centers seems to have a predominant role in the nucleofuge hierarchy.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Montenegro-Pohlhammer, Nicolás; Urzua-Leiva, Rodrigo; Páez-Hernández, Dayán; Cardenas-Jiron, Gloria
Spin-filter transport and magnetic properties in binuclear Cu(II) expanded porphyrin based molecular junction Artículo de revista
En: Dalton Trans., pp. -, 2019.
@article{C9DT01312A,
title = {Spin-filter transport and magnetic properties in binuclear Cu(II) expanded porphyrin based molecular junction},
author = {Nicolás Montenegro-Pohlhammer and Rodrigo Urzua-Leiva and Dayán Páez-Hernández and Gloria Cardenas-Jiron},
url = {http://dx.doi.org/10.1039/C9DT01312A},
doi = {10.1039/C9DT01312A},
year = {2019},
date = {2019-01-01},
journal = {Dalton Trans.},
pages = {-},
publisher = {The Royal Society of Chemistry},
abstract = {Although the magnetic and transport properties of molecular junction systems composed of metalled porphyrins or phthalocyanines have been broadly studied in recent years, to date no studies have been devoted to evaluate the aforementioned properties in junction systems featuring metalled expanded porphyrins as active elements. The present work reports a detailed theoretical study of the magnetic and electronic transport properties of the recently synthesized dinuclear Cu(II)-Naphthoisoamethyrin complex (PyCu2). This is the first work on performing these kinds of studies using a magnetically-coupled metallic expanded porphyrin as molecular kernel. DFT and wave function-based methods have been used to determine the nature of the magnetic interaction between the metallic centres, characterized by the exchange coupling constant J, showing that although this was attributed to be weakly antiferromagnetic, after an exhaustive analysis it turns out that the coupling has a ferromagnetic nature with a value of J = 14.2 cm-1. Once the magnetic ground state of PyCu2 was rigorously established, the spin resolved transport properties of the device composed on the expanded porphyrin attached to two gold nano-wires were studied by means of the combination of DFT and nonequilibrium Green´s function formalism, in order to explore PyCu2 prospects as a possible spintronic device.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Sandoval, Jorge; Mignot, Emmanuel; Mao, Luca; Pastén, Pablo; Bolster, Diogo; Escauriaza, Cristián
Field and Numerical Investigation of Transport Mechanisms in a Surface Storage Zone Artículo de revista
En: Journal of Geophysical Research: Earth Surface, vol. 124, no 4, pp. 938–959, 2019.
@article{Sandoval2019,
title = {Field and Numerical Investigation of Transport Mechanisms in a Surface Storage Zone},
author = {Jorge Sandoval and Emmanuel Mignot and Luca Mao and Pablo Pastén and Diogo Bolster and Cristián Escauriaza},
url = {https://doi.org/10.1029/2018jf004716},
doi = {10.1029/2018jf004716},
year = {2019},
date = {2019-01-01},
journal = {Journal of Geophysical Research: Earth Surface},
volume = {124},
number = {4},
pages = {938--959},
publisher = {American Geophysical Union (AGU)},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Hermann-Avigliano, C; Salinas, I A; Rivas, D A; Real, B; Mančić, A; Mejía-Cortés, C; Maluckov, A; Vicencio, R A
Spatial rogue waves in photorefractive SBN crystals Artículo de revista
En: Opt. Lett., vol. 44, no 11, pp. 2807–2810, 2019.
@article{hermann-avigliano_spatial_2019,
title = {Spatial rogue waves in photorefractive SBN crystals},
author = {C Hermann-Avigliano and I A Salinas and D A Rivas and B Real and A Mančić and C Mejía-Cortés and A Maluckov and R A Vicencio},
url = {http://ol.osa.org/abstract.cfm?URI=ol-44-11-2807},
doi = {10.1364/OL.44.002807},
year = {2019},
date = {2019-01-01},
journal = {Opt. Lett.},
volume = {44},
number = {11},
pages = {2807--2810},
abstract = {We report on the excitation of large-amplitude waves, with a probability of around 1% of total peaks, on a photorefractive SBN crystal by using a simple experimental setup at room temperature. We excite the system using a narrow Gaussian beam and observe different dynamical regimes tailored by the value and time rate of an applied voltage. We identify two main dynamical regimes: a caustic one for energy spreading and a speckling one for peak emergence. Our observations are well described by a two-dimensional Schrödinger model with saturable local nonlinearity.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Wu, Xiaobo; Zhang, Wenjuan; Morales-Verdejo, Cesar; Sheng, Yingying; Camarada, María Belén; Chen, Li; Huang, Zhong; Wen, Yangping
Nanohybrid sensor for simple, cheap, and sensitive electrochemical recognition and detection of methylglyoxal as chemical markers Artículo de revista
En: Journal of Electroanalytical Chemistry, vol. 839, pp. 177 - 186, 2019, ISSN: 1572-6657.
@article{WU2019177,
title = {Nanohybrid sensor for simple, cheap, and sensitive electrochemical recognition and detection of methylglyoxal as chemical markers},
author = {Xiaobo Wu and Wenjuan Zhang and Cesar Morales-Verdejo and Yingying Sheng and María Belén Camarada and Li Chen and Zhong Huang and Yangping Wen},
url = {http://www.sciencedirect.com/science/article/pii/S1572665719301833},
doi = {https://doi.org/10.1016/j.jelechem.2019.03.022},
issn = {1572-6657},
year = {2019},
date = {2019-01-01},
journal = {Journal of Electroanalytical Chemistry},
volume = {839},
pages = {177 - 186},
abstract = {We successfully designed a nanohybrid sensor based on carboxyl-functionalized multi-walled carbon nanotubes (MWCNTs-COOH) co-functionalized with both carboxymethyl cellulose (CMC) and chitosan nanosphere (CSN) for a simple, low-cost, highly-sensitive voltammetric recognition and determination of Methylglyoxal (MG) as chemical marker of New Zealand Manuka honey. Morphology and structure revealed that CSN-CMC was adhered onto MWCNTs-COOH surface. Interactions between modifying layers and both reduction potential and response mechanism of MG were confirmed by theoretical calculations. The nanohybrid sensor displayed large electrochemical effective area, excellent electrocatalytic activity, a wide linear range of 5×10−8–8×10−4mol/L, a low detection limit of 9.6×10−9mol/L, and good stability as well as selectivity under the optimal conditions. The applicability of the fabricated sensor was assessed using three Chinese honeys and one New Zealand Manuka honey. This work will put forward a new strategy for electrochemical recognition and detection of MG as chemical markers of many agricultural production, processing, products and food and a new alternative tool for assessing economically motivated fraud and counterfeit issues in Chinese honey markets using electrochemical nanohybrid sensor.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Miño-Galaz, Germán; Gonzalez, Jose Mauricio; Staforelli, Juan Pablo; Gutierrez, Gonzalo
Asymmetrical vibrational energy propagation through double or single bonds of small organic molecules. An ab-initio molecular dynamics study Artículo de revista
En: Chemical Physics Letters, 2019.
@article{MioGalaz2019,
title = {Asymmetrical vibrational energy propagation through double or single bonds of small organic molecules. An ab-initio molecular dynamics study},
author = {Germán Miño-Galaz and Jose Mauricio Gonzalez and Juan Pablo Staforelli and Gonzalo Gutierrez},
url = {https://doi.org/10.1016/j.cplett.2019.05.056},
doi = {10.1016/j.cplett.2019.05.056},
year = {2019},
date = {2019-01-01},
journal = {Chemical Physics Letters},
publisher = {Elsevier BV},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Prieto, J; Escala, A
Cosmological mass transport on galactic nuclei and the growth of high-z quasars Artículo de revista
En: Astronomische Nachrichten, vol. 340, no 1-3, pp. 108–111, 2019.
@article{Prieto2019,
title = {Cosmological mass transport on galactic nuclei and the growth of high-z
quasars},
author = {J Prieto and A Escala},
url = {https://doi.org/10.1002/asna.201913571},
doi = {10.1002/asna.201913571},
year = {2019},
date = {2019-01-01},
journal = {Astronomische Nachrichten},
volume = {340},
number = {1-3},
pages = {108--111},
publisher = {Wiley},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Rojas-Nunez, Javier; Valencia, Felipe; Gonzalez, Rafael I; Bringa, Eduardo M; Allende, Sebastian; Palma, Juan L; Pereira, Alejandro; Escrig, Juan; Baltazar, Samuel E
Mechanical performance of lightweight polycrystalline Ni nanotubes Artículo de revista
En: Computational Materials Science, vol. 168, pp. 81–86, 2019.
@article{RojasNunez2019,
title = {Mechanical performance of lightweight polycrystalline Ni nanotubes},
author = {Javier Rojas-Nunez and Felipe Valencia and Rafael I Gonzalez and Eduardo M Bringa and Sebastian Allende and Juan L Palma and Alejandro Pereira and Juan Escrig and Samuel E Baltazar},
url = {https://doi.org/10.1016/j.commatsci.2019.05.062},
doi = {10.1016/j.commatsci.2019.05.062},
year = {2019},
date = {2019-01-01},
journal = {Computational Materials Science},
volume = {168},
pages = {81--86},
publisher = {Elsevier BV},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Gazzari, Sasha; é, Diego Cort
Interaction of trivalent arsenic on different topologies of Fe-doped graphene nanosheets at water environments: A computational study Artículo de revista
En: Journal of Molecular Liquids, pp. 111137, 2019.
@article{Gazzari2019,
title = {Interaction of trivalent arsenic on different topologies of Fe-doped graphene nanosheets at water environments: A computational study},
author = {Sasha Gazzari and Diego Cort é},
url = {https://doi.org/10.1016/j.molliq.2019.111137},
doi = {10.1016/j.molliq.2019.111137},
year = {2019},
date = {2019-01-01},
journal = {Journal of Molecular Liquids},
pages = {111137},
publisher = {Elsevier BV},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Tobar, Hugo E; Cataldo, Luis R; González, Trinidad; Rodríguez, Ricardo; Serrano, Valentina; Arteaga, Antonio; Álvarez-Mercado, Ana; Lagos, Carlos F; Vicuña, Lucas; Miranda, José P; Pereira, Ana; Bravo, Carolina; Aguilera, Concepción M; Eyheramendy, Susana; Uauy, Ricardo; Martínez, Álvaro; Gil, Ángel; Francone, Omar; Rigotti, Attilio; Santos, José L
Identification and functional analysis of missense mutations in the lecithin cholesterol acyltransferase gene in a Chilean patient with hypoalphalipoproteinemia Artículo de revista
En: Lipids in Health and Disease, vol. 18, no 1, 2019.
@article{Tobar2019,
title = {Identification and functional analysis of missense mutations in the lecithin cholesterol acyltransferase gene in a Chilean patient with hypoalphalipoproteinemia},
author = {Hugo E Tobar and Luis R Cataldo and Trinidad González and Ricardo Rodríguez and Valentina Serrano and Antonio Arteaga and Ana Álvarez-Mercado and Carlos F Lagos and Lucas Vicuña and José P Miranda and Ana Pereira and Carolina Bravo and Concepción M Aguilera and Susana Eyheramendy and Ricardo Uauy and Álvaro Martínez and Ángel Gil and Omar Francone and Attilio Rigotti and José L Santos},
url = {https://doi.org/10.1186/s12944-019-1045-0},
doi = {10.1186/s12944-019-1045-0},
year = {2019},
date = {2019-01-01},
journal = {Lipids in Health and Disease},
volume = {18},
number = {1},
publisher = {Springer Science and Business Media LLC},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Llanos, Leonel; Aravena, Daniel
Relaxation Time Enhancement by Magnetic Dilution in Single-Molecule Magnets: an ab initio study Artículo de revista
En: Journal of Magnetism and Magnetic Materials, pp. 165456, 2019, ISSN: 0304-8853.
@article{LLANOS2019165456,
title = {Relaxation Time Enhancement by Magnetic Dilution in Single-Molecule Magnets: an ab initio study},
author = {Leonel Llanos and Daniel Aravena},
url = {http://www.sciencedirect.com/science/article/pii/S0304885318338356},
doi = {https://doi.org/10.1016/j.jmmm.2019.165456},
issn = {0304-8853},
year = {2019},
date = {2019-01-01},
journal = {Journal of Magnetism and Magnetic Materials},
pages = {165456},
abstract = {Magnetic dilution is an effective strategy to enhance demagnetization times of Single-Molecule Magnets (SMMs). In this approach, a magnetic complex is co-crystallized with a diamagnetic analog to increase the distance between neighbor magnetic centers, diminishing the contribution of spin-spin dipolar interactions to demagnetization. In this article, we present an ab initio procedure to predict tunneling relaxation times (τQT) for magnetically diluted Single-Molecule Magnets. From a benchmark set of 18 mononuclear LnIII ions, it is concluded that the effect of magnetic dilution shows the same profile and a similar magnitude for all studied systems. For strongly diluted samples (i.e. 1% concentration), the model predicts and enhancement of around 4 orders of magnitude in τQT. Typical dilution proportions of 1:10 or 1:20 are associated by a ca. 100-fold increase in relaxation time. Variations in relaxation time were analyzed for three cases where experimental information for one dilution ratio is available. Furthermore, τQT at several magnetic ion concentrations were predicted for [Er(W5O18)2]9− and compared with literature data. In both cases, the agreement between experiment and theory was satisfactory, finding a general quadratic dependence on relaxation time enhancement upon magnetic dilution.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Cancino, Patricio; Santibañez, Luis; Stevens, Christian; Fuentealba, Pablo; Audebrand, Nathalie; Aravena, Daniel; Torres, Julia; Martínez, Sebastián; Kremer, Carlos; Spodine, Evgenia
Influence of the channel size of isostructural 3d-4f MOFs on the catalytic aerobic oxidation of cycloalkenes. Artículo de revista
En: New J. Chem., pp. -, 2019.
@article{C9NJ02091H,
title = {Influence of the channel size of isostructural 3d-4f MOFs on the catalytic aerobic oxidation of cycloalkenes.},
author = {Patricio Cancino and Luis Santibañez and Christian Stevens and Pablo Fuentealba and Nathalie Audebrand and Daniel Aravena and Julia Torres and Sebastián Martínez and Carlos Kremer and Evgenia Spodine},
url = {http://dx.doi.org/10.1039/C9NJ02091H},
doi = {10.1039/C9NJ02091H},
year = {2019},
date = {2019-01-01},
journal = {New J. Chem.},
pages = {-},
publisher = {The Royal Society of Chemistry},
abstract = {The present work reports a new group of heterogeneous catalysts with a 3D structure, CuLnIDA, [Cu3Ln2 (IDA)6] • 8H2O (Ln: LaIII , GdIII or YbIII ) with an organic linker (H2IDA: iminodiacetic acid). Different sets of O2 pressure and time were used in order to obtain the optimal reaction conditions at 75◦C. The reaction was found to depend on the [aldehyde]/[susbtrate] ratio. The best results, with a conversion of 73% for CuLaIDA as catalyst, were obtained for the smallest ratio of 0.2. Finally, the importance of the pore size was analysed by comparing the catalytic activity of the as formed catalyst with that of the thermally activated one. The conversion increased ca. 26-35% for the different catalysts when these were previously activated. In addition, the selectivity increased towards cyclohexenone. The use of molecular oxygen, as the oxidizing agent in a system where an auxiliary solvent is not used, as cyclohexene substrate and products play a role of solvent, permitted to generate a more friendly environmental system for the oxidation of cycloalkenes in mild conditions.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Pereira, Andreia S P; den Haan, Helena; Peña-García, Jorge; Moreno, Marién M; Pérez-Sánchez, Horacio; Apostolides, Zeno
Exploring African Medicinal Plants for Potential Anti-Diabetic Compounds with the DIA-DB Inverse Virtual Screening Web Server Artículo de revista
En: Molecules, vol. 24, no 10, 2019, ISSN: 1420-3049.
@article{molecules24102002,
title = {Exploring African Medicinal Plants for Potential Anti-Diabetic Compounds with the DIA-DB Inverse Virtual Screening Web Server},
author = {Andreia S P Pereira and Helena den Haan and Jorge Peña-García and Marién M Moreno and Horacio Pérez-Sánchez and Zeno Apostolides},
url = {https://www.mdpi.com/1420-3049/24/10/2002},
doi = {10.3390/molecules24102002},
issn = {1420-3049},
year = {2019},
date = {2019-01-01},
journal = {Molecules},
volume = {24},
number = {10},
abstract = {Medicinal plants containing complex mixtures of several compounds with various potential beneficial biological effects are attractive treatment interventions for a complex multi-faceted disease like diabetes. In this study, compounds identified from African medicinal plants were evaluated for their potential anti-diabetic activity. A total of 867 compounds identified from over 300 medicinal plants were screened in silico with the DIA-DB web server (http://bio-hpc.eu/software/dia-db/) against 17 known anti-diabetic drug targets. Four hundred and thirty compounds were identified as potential inhibitors, with 184 plants being identified as the sources of these compounds. The plants Argemone ochroleuca, Clivia miniata, Crinum bulbispermum, Danais fragans, Dioscorea dregeana, Dodonaea angustifolia, Eucomis autumnalis, Gnidia kraussiana, Melianthus comosus, Mondia whitei, Pelargonium sidoides, Typha capensis, Vinca minor, Voacanga africana, and Xysmalobium undulatum were identified as new sources rich in compounds with a potential anti-diabetic activity. The major targets identified for the natural compounds were aldose reductase, hydroxysteroid 11-beta dehydrogenase 1, dipeptidyl peptidase 4, and peroxisome proliferator-activated receptor delta. More than 30% of the compounds had five or more potential targets. A hierarchical clustering analysis coupled with a maximum common substructure analysis revealed the importance of the flavonoid backbone for predicting potential activity against aldose reductase and hydroxysteroid 11-beta dehydrogenase 1. Filtering with physiochemical and the absorption, distribution, metabolism, excretion and toxicity (ADMET) descriptors identified 28 compounds with favorable ADMET properties. The six compounds—crotofoline A, erythraline, henningsiine, nauclefidine, vinburnine, and voaphylline—were identified as novel potential multi-targeted anti-diabetic compounds, with favorable ADMET properties for further drug development.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Orellana, Walter; Menéndez-Proupin, Eduardo; Flores, Mauricio A
Self-compensation in chlorine-doped CdTe Artículo de revista
En: Scientific Reports, vol. 9, no 1, pp. 9194, 2019, ISSN: 2045-2322.
@article{orellana_self-compensation_2019,
title = {Self-compensation in chlorine-doped CdTe},
author = {Walter Orellana and Eduardo Menéndez-Proupin and Mauricio A Flores},
url = {https://doi.org/10.1038/s41598-019-45625-x},
doi = {10.1038/s41598-019-45625-x},
issn = {2045-2322},
year = {2019},
date = {2019-01-01},
journal = {Scientific Reports},
volume = {9},
number = {1},
pages = {9194},
abstract = {Defect energetics, charge transition levels, and electronic band structures of several Cl-related complexes in CdTe are studied using density-functional theory calculations. We investigate substitutional chlorine (ClTe and ClCd) and complexes formed by ClTe with the cadmium vacancy (ClTe-VCd and 2ClTe-VCd) and the TeCd antisite (ClTe-TeCd). Our calculations show that none of the complexes studied induce deep levels in the CdTe band gap. Moreover, we find that ClTe-VCd and ClTe are the most stable Cl-related centers in n-type and p-type CdTe, under Te-rich growth conditions, showing shallow donor and acceptor properties, respectively. This result suggests that the experimentally-observed Fermi level pinning near midgap would be originated in self-compensation. We also find that the formation of the ClTe-TeCd complex passivates the deep level associated to the Te antisite in neutral charge state.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Pedersen, Kasper S; Meihaus, Katie R; Rogalev, Andrei; Wihelm, Fabrice; Aravena, Daniel; Amoza, Martin; Ruiz, Eliseo; Long, Jeffrey R; Bendix, Jesper; Clerac, Rodolphe
[UF6]2-: A Molecular Hexafluorido Actinide(IV) Complex with Compensating Spin and Orbital Magnetic Moments Artículo de revista
En: Angewandte Chemie International Edition, 2019.
@article{Pedersen2019,
title = {[UF6]2-: A Molecular Hexafluorido Actinide(IV) Complex with Compensating Spin and Orbital Magnetic Moments},
author = {Kasper S Pedersen and Katie R Meihaus and Andrei Rogalev and Fabrice Wihelm and Daniel Aravena and Martin Amoza and Eliseo Ruiz and Jeffrey R Long and Jesper Bendix and Rodolphe Clerac},
url = {https://doi.org/10.1002/anie.201905056},
doi = {10.1002/anie.201905056},
year = {2019},
date = {2019-01-01},
journal = {Angewandte Chemie International Edition},
publisher = {Wiley},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Werner, Nicole; Ramirez-Sarmiento, Cé9sar A; Agosin, Eduardo
Protein engineering of carotenoid cleavage dioxygenases to optimize b-ionone biosynthesis in yeast cell factories Artículo de revista
En: Food Chemistry, vol. 299, pp. 125089, 2019.
@article{Werner2019,
title = {Protein engineering of carotenoid cleavage dioxygenases to optimize b-ionone biosynthesis in yeast cell factories},
author = {Nicole Werner and Cé9sar A Ramirez-Sarmiento and Eduardo Agosin},
url = {https://doi.org/10.1016/j.foodchem.2019.125089},
doi = {10.1016/j.foodchem.2019.125089},
year = {2019},
date = {2019-01-01},
journal = {Food Chemistry},
volume = {299},
pages = {125089},
publisher = {Elsevier BV},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Gallardo-Fuentes, Sebastié1n; Ormazé1bal-Toledo, Rodrigo
sigma-Holes promote the concertedness in nucleophilic aromatic substitution reactions of nitroarenes Artículo de revista
En: New Journal of Chemistry, vol. 43, no 20, pp. 7763–7769, 2019.
@article{GallardoFuentes2019,
title = {sigma-Holes promote the concertedness in nucleophilic aromatic substitution reactions of nitroarenes},
author = {Sebastié1n Gallardo-Fuentes and Rodrigo Ormazé1bal-Toledo},
url = {https://doi.org/10.1039/c9nj01493d},
doi = {10.1039/c9nj01493d},
year = {2019},
date = {2019-01-01},
journal = {New Journal of Chemistry},
volume = {43},
number = {20},
pages = {7763--7769},
publisher = {Royal Society of Chemistry (RSC)},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Montenegro-Pohlhammer, Nicolé1s; Urz'faa-Leiva, Rodrigo; Pé1ez-Herné1ndez, Dayé1n; Cé1rdenas-Jir'f3n, Gloria
Spin-filter transport and magnetic properties in a binuclear Cu(ii) expanded porphyrin based molecular junction Artículo de revista
En: Dalton Transactions, vol. 48, no 23, pp. 8418–8426, 2019.
@article{MontenegroPohlhammer2019,
title = {Spin-filter transport and magnetic properties in a binuclear Cu(ii) expanded porphyrin based molecular junction},
author = {Nicolé1s Montenegro-Pohlhammer and Rodrigo Urz'faa-Leiva and Dayé1n Pé1ez-Herné1ndez and Gloria Cé1rdenas-Jir'f3n},
url = {https://doi.org/10.1039/c9dt01312a},
doi = {10.1039/c9dt01312a},
year = {2019},
date = {2019-01-01},
journal = {Dalton Transactions},
volume = {48},
number = {23},
pages = {8418--8426},
publisher = {Royal Society of Chemistry (RSC)},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Dédaz, Mailiu; Nicolis, Orietta; Marédn, Julio Cé9sar; Baran, Sé1ndor
Statistical post-processing of ensemble forecasts of temperature in Santiago de Chile Artículo de revista
En: Meteorological Applications, 2019.
@article{Daz2019,
title = {Statistical post-processing of ensemble forecasts of temperature in Santiago de Chile},
author = {Mailiu Dédaz and Orietta Nicolis and Julio Cé9sar Marédn and Sé1ndor Baran},
url = {https://doi.org/10.1002/met.1818},
doi = {10.1002/met.1818},
year = {2019},
date = {2019-01-01},
journal = {Meteorological Applications},
publisher = {Wiley},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Nicolis, O; Dédaz, M; Sahu, S K; Marédn, J C
Bayesian spatiotemporal modeling for estimating short-term exposure to air pollution in Santiago de Chile Artículo de revista
En: Environmetrics, pp. e2574, 2019.
@article{Nicolis2019,
title = {Bayesian spatiotemporal modeling for estimating short-term exposure to air pollution in Santiago de Chile},
author = {O Nicolis and M Dédaz and S K Sahu and J C Marédn},
url = {https://doi.org/10.1002/env.2574},
doi = {10.1002/env.2574},
year = {2019},
date = {2019-01-01},
journal = {Environmetrics},
pages = {e2574},
publisher = {Wiley},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Garcéda, Antonio A; Betancourt, Fernando C
Conservative Mathematical Model and Numerical Simulation of Batch Gravity Settling with Coalescence of Liquid-Liquid Dispersions Artículo de revista
En: Chemical Engineering Science, 2019.
@article{AntonioGarca2019,
title = {Conservative Mathematical Model and Numerical Simulation of Batch Gravity Settling with Coalescence of Liquid-Liquid Dispersions},
author = {Antonio A Garcéda and Fernando C Betancourt},
url = {https://doi.org/10.1016/j.ces.2019.07.034},
doi = {10.1016/j.ces.2019.07.034},
year = {2019},
date = {2019-01-01},
journal = {Chemical Engineering Science},
publisher = {Elsevier BV},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Hermosilla-Ibé1'f1ez, Patricio; Wrighton-Araneda, Kerry; Scarpetta-Pizo, Laura; Ca'f1'f3n-Mancisidor, Walter; Gutierrez-Cuti'f1o, Marlen; Fur, Eric Le; Paredes-Garcia, Veronica; Venegas-Yazigi, Diego
The origin of the electronic transitions of mixed valence polyoxovanadoborates [V12B18O60]. From an experimental and theoretical understanding. Artículo de revista
En: New Journal of Chemistry, 2019.
@article{HermosillaIbez2019,
title = {The origin of the electronic transitions of mixed valence polyoxovanadoborates [V12B18O60]. From an experimental and theoretical understanding.},
author = {Patricio Hermosilla-Ibé1'f1ez and Kerry Wrighton-Araneda and Laura Scarpetta-Pizo and Walter Ca'f1'f3n-Mancisidor and Marlen Gutierrez-Cuti'f1o and Eric Le Fur and Veronica Paredes-Garcia and Diego Venegas-Yazigi},
url = {https://doi.org/10.1039/c9nj02549a},
doi = {10.1039/c9nj02549a},
year = {2019},
date = {2019-01-01},
journal = {New Journal of Chemistry},
publisher = {Royal Society of Chemistry (RSC)},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
de la Torre, Alexander F; Ali, Akbar; Concepcion, Odette; Montero-Alejo, Ana L; Mu'f1iz, Francisco M; Jimé9nez, Claudio A; Belmar, Julio; Velé1zquez-Libera, José9 Luis; Herné1ndez-Rodrédguez, Erix W; Caballero, Julio
A study of the cis-trans isomerization preference of N-alkylated peptides containing phosphorus in the side chain and backbone Artículo de revista
En: New Journal of Chemistry, 2019.
@article{delaTorre2019,
title = {A study of the cis-trans isomerization preference of N-alkylated peptides containing phosphorus in the side chain and backbone},
author = {Alexander F de la Torre and Akbar Ali and Odette Concepcion and Ana L Montero-Alejo and Francisco M Mu'f1iz and Claudio A Jimé9nez and Julio Belmar and José9 Luis Velé1zquez-Libera and Erix W Herné1ndez-Rodrédguez and Julio Caballero},
url = {https://doi.org/10.1039/c9nj02234a},
doi = {10.1039/c9nj02234a},
year = {2019},
date = {2019-01-01},
journal = {New Journal of Chemistry},
publisher = {Royal Society of Chemistry (RSC)},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Ramédrez, Max; Gonzé1lez, Rafael I; Baltazar, Samuel E; Rojas-Nunez, Javier; Allende, Sebastibé1n; Valdivia, Juan Alejandro; Rogan, José9; Kiwi, Miguel; Valencia, Felipe J
Thermal stability of aluminum oxide nanoparticles: role of oxygen concentration Artículo de revista
En: Inorganic Chemistry Frontiers, vol. 6, no 7, pp. 1701–1706, 2019.
@article{Ramrez2019,
title = {Thermal stability of aluminum oxide nanoparticles: role of oxygen concentration},
author = {Max Ramédrez and Rafael I Gonzé1lez and Samuel E Baltazar and Javier Rojas-Nunez and Sebastibé1n Allende and Juan Alejandro Valdivia and José9 Rogan and Miguel Kiwi and Felipe J Valencia},
url = {https://doi.org/10.1039/c8qi01398e},
doi = {10.1039/c8qi01398e},
year = {2019},
date = {2019-01-01},
journal = {Inorganic Chemistry Frontiers},
volume = {6},
number = {7},
pages = {1701--1706},
publisher = {Royal Society of Chemistry (RSC)},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Contreras, Marcela; Pizarro, Oscar; Dewitte, Boris; Sepulveda, Hector H; Renault, Lionel
Subsurface mesoscale eddy generation in the ocean off central Chile Artículo de revista
En: Journal of Geophysical Research: Oceans, 2019.
@article{Contreras2019,
title = {Subsurface mesoscale eddy generation in the ocean off central Chile},
author = {Marcela Contreras and Oscar Pizarro and Boris Dewitte and Hector H Sepulveda and Lionel Renault},
url = {https://doi.org/10.1029/2018jc014723},
doi = {10.1029/2018jc014723},
year = {2019},
date = {2019-01-01},
journal = {Journal of Geophysical Research: Oceans},
publisher = {American Geophysical Union (AGU)},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Orhan, Ilkay Erdogan; Deniz, Sezer Senol F; Traedal-Henden, Steinar; Cer'f3n-Carrasco, José9 P; den Haan, Helena; Pe'f1a-Garcéda, Jorge; Pé9rez-Sé1nchez, Horacio; Emerce, Esra; Skalicka-Wozniak, Krystyna
Profiling Auspicious Butyrylcholinesterase Inhibitory Activity of Two Herbal Molecules: Hyperforin and Hyuganin C Artículo de revista
En: Chemistry & Biodiversity, vol. 16, no 5, pp. e1900017, 2019.
@article{Orhan2019,
title = {Profiling Auspicious Butyrylcholinesterase Inhibitory Activity of Two Herbal Molecules: Hyperforin and Hyuganin C},
author = {Ilkay Erdogan Orhan and Sezer Senol F Deniz and Steinar Traedal-Henden and José9 P Cer'f3n-Carrasco and Helena den Haan and Jorge Pe'f1a-Garcéda and Horacio Pé9rez-Sé1nchez and Esra Emerce and Krystyna Skalicka-Wozniak},
url = {https://doi.org/10.1002/cbdv.201900017},
doi = {10.1002/cbdv.201900017},
year = {2019},
date = {2019-01-01},
journal = {Chemistry & Biodiversity},
volume = {16},
number = {5},
pages = {e1900017},
publisher = {Wiley},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Dédaz, Mailiu; Nicolis, Orietta; Marédn, Julio Cé9sar; Baran, Sé1ndor
Statistical post-processing of ensemble forecasts of temperature in Santiago de Chile Artículo de revista
En: Meteorological Applications, 2019.
@article{Daz2019b,
title = {Statistical post-processing of ensemble forecasts of temperature in Santiago de Chile},
author = {Mailiu Dédaz and Orietta Nicolis and Julio Cé9sar Marédn and Sé1ndor Baran},
url = {https://doi.org/10.1002/met.1818},
doi = {10.1002/met.1818},
year = {2019},
date = {2019-01-01},
journal = {Meteorological Applications},
publisher = {Wiley},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Borges-Martédnez, Merlys; Alvarez, Daniel; Montenegro-Pohlhammer, Nicolas; Mené9ndez, Isabel M; L'f3pez, Ram'f3n; Cé1rdenas-Jir'f3n, Gloria
Assessment of BODIPY Oxasmaragdyrin Dyads for Dye-Sensitized Solar Cells: Aromaticity, Photosensitization Capability, and Charge Transport Artículo de revista
En: The Journal of Physical Chemistry C, 2019.
@article{BorgesMartnez2019,
title = {Assessment of BODIPY Oxasmaragdyrin Dyads for Dye-Sensitized Solar Cells: Aromaticity, Photosensitization Capability, and Charge Transport},
author = {Merlys Borges-Martédnez and Daniel Alvarez and Nicolas Montenegro-Pohlhammer and Isabel M Mené9ndez and Ram'f3n L'f3pez and Gloria Cé1rdenas-Jir'f3n},
url = {https://doi.org/10.1021/acs.jpcc.9b05136},
doi = {10.1021/acs.jpcc.9b05136},
year = {2019},
date = {2019-01-01},
journal = {The Journal of Physical Chemistry C},
publisher = {American Chemical Society (ACS)},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Gonzalez, R I; Mella, J; Dédaz, P; Allende, S; Vogel, E E; Cardenas, C; Munoz, F
Hematene: a 2D magnetic material in van der Waals or non-van der Waals heterostructures Artículo de revista
En: 2D Materials, vol. 6, no 4, pp. 045002, 2019.
@article{Gonzalez2019b,
title = {Hematene: a 2D magnetic material in van der Waals or non-van der Waals heterostructures},
author = {R I Gonzalez and J Mella and P Dédaz and S Allende and E E Vogel and C Cardenas and F Munoz},
url = {https://doi.org/10.1088/2053-1583/ab2501},
doi = {10.1088/2053-1583/ab2501},
year = {2019},
date = {2019-01-01},
journal = {2D Materials},
volume = {6},
number = {4},
pages = {045002},
publisher = {IOP Publishing},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Aliaga, Carolina; Fuentealba, Patricio; Munoz, Francisco; Pastenes, Camila; Rezende, Marcos Caroli; Spodine, Evgenia; Cardenas, Carlos
The Interaction of Nitroxide Radicals with an Au8 Nanostructure: Theoretical and Calorimetric Studies. Artículo de revista
En: The Journal of Physical Chemistry C, 2019.
@article{Aliaga2019,
title = {The Interaction of Nitroxide Radicals with an Au8 Nanostructure: Theoretical and Calorimetric Studies.},
author = {Carolina Aliaga and Patricio Fuentealba and Francisco Munoz and Camila Pastenes and Marcos Caroli Rezende and Evgenia Spodine and Carlos Cardenas},
url = {https://doi.org/10.1021/acs.jpcc.9b03422},
doi = {10.1021/acs.jpcc.9b03422},
year = {2019},
date = {2019-01-01},
journal = {The Journal of Physical Chemistry C},
publisher = {American Chemical Society (ACS)},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Cortés-Arriagada, Diego; Mella, Andy
Performance of doped graphene nanoadsorbents with first-row transition metals (ScZn) for the adsorption of water-soluble trivalent arsenicals: A DFT study Artículo de revista
En: Journal of Molecular Liquids, pp. 111665, 2019, ISSN: 0167-7322.
@article{CORTESARRIAGADA2019111665,
title = {Performance of doped graphene nanoadsorbents with first-row transition metals (ScZn) for the adsorption of water-soluble trivalent arsenicals: A DFT study},
author = {Diego Cortés-Arriagada and Andy Mella},
url = {http://www.sciencedirect.com/science/article/pii/S0167732219331411},
doi = {https://doi.org/10.1016/j.molliq.2019.111665},
issn = {0167-7322},
year = {2019},
date = {2019-01-01},
journal = {Journal of Molecular Liquids},
pages = {111665},
abstract = {The immobilization and removal of trivalent arsenic [As(III)] onto A-doped graphene (AG: AC93H24) nanoadsorbents with first-row transition metals (A: ScZn) was characterized by means of theoretical computations in the gas phase and in an explicit/implicit solvent media. In the gas phase, AG adsorbents have a high affinity toward As(III), with adsorption energies in the range of 1.2–2.0 eV, where the chemical acid-base interaction takes place mainly by bidentate surface complexation like in mineral surfaces. Moreover, the adsorption stability is improved at least 229% compared to the adsorption onto intrinsic graphene. The different binding abilities emerge from the interplay and balance between intermolecular electrostatic interactions and repulsive steric terms due to Pauli repulsion; the best adsorbents show high intermolecular electrostatic energies Eels (−0.4 eV), and low contributions of the repulsive steric terms as a result of the decrease in the number of 3d electrons. The analysis of the stability in the water model indicates that all the adsorbents (excepting ScG and ZnG) could be considered as remarkable potential adsorbents of trivalent arsenicals from aqueous sources at neutral pH, and mainly without the competition of water molecules by the adsorption active sites. The bidentate surface complexation is not affected underwater, and the chemisorption remains as the main adsorption mechanism whereby As(III) is immobilized. Therefore, doped graphene with first-row transition metals could be considered as a new class of remarkable nanoadsorbents for wastewater treatment and water purification, where in terms of energy saving, a pre-oxidation process to convert As(III) to As(V) is not required.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
de Linaje, González-Alonso N; Mattar, C; Borvarán, D
Quantifying the wind energy potential differences using different WRF initial conditions on Mediterranean coast of Chile Artículo de revista
En: Energy, pp. 116027, 2019, ISSN: 0360-5442.
@article{GONZALEZALONSODELINAJE2019116027,
title = {Quantifying the wind energy potential differences using different WRF initial conditions on Mediterranean coast of Chile},
author = {González-Alonso N de Linaje and C Mattar and D Borvarán},
url = {http://www.sciencedirect.com/science/article/pii/S0360544219317219},
doi = {https://doi.org/10.1016/j.energy.2019.116027},
issn = {0360-5442},
year = {2019},
date = {2019-01-01},
journal = {Energy},
pages = {116027},
abstract = {In this work, a comprehensive analysis of WRF initial conditions was performed to estimate the offshore wind power on the coasts of the IV region of Coquimbo, Chile. Three configurations of atmospheric physical models accounting for the planetary boundary layer and surface layer were put under consideration. In addition, sensitivity was estimated by using four physical-numerical simulations: spectral nudging, surface model, 10-days restart and definition of vertical levels. Simulations were carried out for January and July 2013. The results show that the initial condition composed of physical schemes MYNN3 – MYNN – Noah (C3) has the lowest RMSE and highest r2 with 1.748 m s−1 and 0.755 for January, and 2.512 m s−1 RMSE and 0.472 r2 for July. In the sensitivity analysis, the configuration of vertical levels (S3) has the lowest RMSE with 1.812 m s-1 and the highest r2 with 0.732. High seasonal variability between January and July 2013 and WRF initial conditions have an impact on the estimation of the wind power and technical feasibility indicators in the study area, with differences between simulated and LV data in the range of 0.01%–36.3%.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Gim-Krumm, Minghai; Quilaqueo, Michelle; Rojas, Vania; Seriche, Gabriel; Ruby-Figueroa, René; Cortés-Arriagada, Diego; Romero, Julio; Troncoso, Elizabeth; Estay, Humberto
En: Hydrometallurgy, vol. 189, pp. 105150, 2019, ISSN: 0304-386X.
@article{GIMKRUMM2019105150,
title = {Impact of precipitate characteristics and precipitation conditions on the settling performance of a sulfide precipitation process: An exhaustive characterization of the aggregation behavior},
author = {Minghai Gim-Krumm and Michelle Quilaqueo and Vania Rojas and Gabriel Seriche and René Ruby-Figueroa and Diego Cortés-Arriagada and Julio Romero and Elizabeth Troncoso and Humberto Estay},
url = {http://www.sciencedirect.com/science/article/pii/S0304386X19304359},
doi = {https://doi.org/10.1016/j.hydromet.2019.105150},
issn = {0304-386X},
year = {2019},
date = {2019-01-01},
journal = {Hydrometallurgy},
volume = {189},
pages = {105150},
abstract = {The sulfide precipitation process is currently the most successful technology for recovering cyanide and copper in cyanidation gold plants. The application of this chemical process has been implemented in the SART (Sulfidization, Acidification, Recycling, and Thickening) process. This process includes thickening and filtering unit operations to separate the solids precipitated in the sulfidization reactor. Nevertheless, solid-liquid separation in the thickener has not been optimized, resulting in the loss of copper precipitates in the overflow and, consequently, inducing a reduction in copper recovery in the overall process. This performance could be influenced by the colloidal characteristics of the particles formed in the reaction, but only a few studies have found quantifiable evidence in this regard. Moreover, the impact of the main variables of the process (e.g., pH, sulfide content, and reaction time) on the aggregation behavior has not been studied. Thus, this work attempts to reduce the current lack of scientific understanding of the SART process with respect to the industrial practice. In this context, the goal of this work was to carry out a chemical characterization, particle electrical charge (zeta potential) assessment, chemical computational simulation and settling tests of precipitates obtained from sulfide precipitation assays, in order to create a deep characterization of copper and zinc precipitates. The main results attend to understand the aggregation behavior of the precipitates, the relevance of reaction parameters (pH and sulfide addition) in the aggregation characteristics and its impact in settling results. This study is the first research focused on the characterization of sulfide metal precipitates in cyanide media and its impact in the process.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
García, Julia Contreras; Pendás, Ángel Martín; Pinilla, Fernanda; Mella, Jose; Cardenas, Carlos A; Muñoz, Francisco
A Chemical Theory of Topological Insulators Artículo de revista
En: Chem. Commun., pp. -, 2019.
@article{C9CC04054D,
title = {A Chemical Theory of Topological Insulators},
author = {Julia Contreras García and Ángel Martín Pendás and Fernanda Pinilla and Jose Mella and Carlos A Cardenas and Francisco Muñoz},
url = {http://dx.doi.org/10.1039/C9CC04054D},
doi = {10.1039/C9CC04054D},
year = {2019},
date = {2019-01-01},
journal = {Chem. Commun.},
pages = {-},
publisher = {The Royal Society of Chemistry},
abstract = {Research on topological insulators (TIs) has experienced an exponential growth in the last years, promising new technological applications in fields ranging from electronics to quantum computing. However, the strong condensed matter physical background that is needed to understand the exotic electronic structure of TIs has precluded its dissemination into the chemistry community. In this work we use chemistry-like models (e.g. the Hückel model) to bridge this gap. By taking bond alternating polyacetylenes as a starting point, we show how several key concepts about TIs, such as chiral symmetries or topologically-protected edge states, may be rephrased in terms of traditional chemical concepts by using Lewis resonance structures and bonding descriptors that characterize electron delocalization in real space. Overall, this Highlight should provide the background for understanding the properties of topological insulators to a broad chemistry readership.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Cortes-Arriagada, Diego; Sanhueza, Luis; Bautista-Hernandez, Alejandro; Salazar-Villanueva, M; Anota, Ernesto Chigo
Chemical and Physical Viewpoints About the Bonding in Fullerene–Graphene Hybrid Materials: Interaction on Pristine and Fe-Doped Graphene Artículo de revista
En: The Journal of Physical Chemistry C, 2019.
@article{CortesArriagada2019b,
title = {Chemical and Physical Viewpoints About the Bonding in Fullerene–Graphene Hybrid Materials: Interaction on Pristine and Fe-Doped Graphene},
author = {Diego Cortes-Arriagada and Luis Sanhueza and Alejandro Bautista-Hernandez and M Salazar-Villanueva and Ernesto Chigo Anota},
url = {https://doi.org/10.1021/acs.jpcc.9b07702},
doi = {10.1021/acs.jpcc.9b07702},
year = {2019},
date = {2019-01-01},
journal = {The Journal of Physical Chemistry C},
publisher = {American Chemical Society (ACS)},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Sandoval, Jorge; Soto, Karina; Gotelli, Clemente; Escauriaza, Cristian
Coherent Structure Dynamics of the wake developed downstream horizontal hydrokinetic tidal turbines using three coupled DES-Actuator Model approaches Proceedings Article
En: Bulletin of the American Physical Society, American Physical Society, 2019.
@inproceedings{Sandoval2019b,
title = {Coherent Structure Dynamics of the wake developed downstream horizontal hydrokinetic tidal turbines using three coupled DES-Actuator Model approaches},
author = {Jorge Sandoval and Karina Soto and Clemente Gotelli and Cristian Escauriaza},
year = {2019},
date = {2019-01-01},
booktitle = {Bulletin of the American Physical Society},
publisher = {American Physical Society},
keywords = {},
pubstate = {published},
tppubtype = {inproceedings}
}
Altamirano, Francisco; Schiattarella, Gabriele G; French, Kristin M; Kim, Soo Young; Engelberger, Felipe; Kyrychenko, Sergii; Villalobos, Elisa; Tong, Dan; Schneider, Jay W; Ramirez-Sarmiento, Cesar A; Lavandero, Sergio; Gillette, Thomas G; Hill, Joseph A
Polycystin-1 Assembles with Kv Channels to Govern Cardiomyocyte Repolarization and Contractility Artículo de revista
En: Circulation, 2019.
@article{Altamirano2019,
title = {Polycystin-1 Assembles with Kv Channels to Govern Cardiomyocyte Repolarization and Contractility},
author = {Francisco Altamirano and Gabriele G Schiattarella and Kristin M French and Soo Young Kim and Felipe Engelberger and Sergii Kyrychenko and Elisa Villalobos and Dan Tong and Jay W Schneider and Cesar A Ramirez-Sarmiento and Sergio Lavandero and Thomas G Gillette and Joseph A Hill},
url = {https://doi.org/10.1161/circulationaha.118.034731},
doi = {10.1161/circulationaha.118.034731},
year = {2019},
date = {2019-01-01},
journal = {Circulation},
publisher = {Ovid Technologies (Wolters Kluwer Health)},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Urbina, Felipe; Vera, Javier
A decentralized route to the origins of scaling in human language Artículo de revista
En: Journal of Statistical Mechanics: Theory and Experiment, vol. 2019, no 9, pp. 093401, 2019.
@article{Urbina2019,
title = {A decentralized route to the origins of scaling in human language},
author = {Felipe Urbina and Javier Vera},
url = {https://doi.org/10.1088/1742-5468/ab38be},
doi = {10.1088/1742-5468/ab38be},
year = {2019},
date = {2019-01-01},
journal = {Journal of Statistical Mechanics: Theory and Experiment},
volume = {2019},
number = {9},
pages = {093401},
publisher = {IOP Publishing},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Cantasano, Nicola; Pellicone, Gaetano; Ietto, Fabio
The Coastal Sustainability Standard method: A case study in Calabria (Southern Italy) Artículo de revista
En: Ocean & Coastal Management, pp. 104962, 2019.
@article{Cantasano2019,
title = {The Coastal Sustainability Standard method: A case study in Calabria (Southern Italy)},
author = {Nicola Cantasano and Gaetano Pellicone and Fabio Ietto},
url = {https://doi.org/10.1016/j.ocecoaman.2019.104962},
doi = {10.1016/j.ocecoaman.2019.104962},
year = {2019},
date = {2019-01-01},
journal = {Ocean & Coastal Management},
pages = {104962},
publisher = {Elsevier BV},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Cáceres, Giovanna; López, María E; Cádiz, María I; Yoshida, Grazyella M; Jedlicki, Ana; Palma-Véjares, Ricardo; Travisany, Dante; Díaz-Domínguez, Diego; Maass, Alejandro; Lhorente, Jean P; Soto, Jose; Salas, Diego; Yáñez, José M
En: vol. 9, no 10, pp. 3213–3223, 2019.
@article{Cceres2019,
author = {{Giovanna Cáceres and María E López and María I Cádiz and Grazyella M Yoshida and Ana Jedlicki and Ricardo Palma-Véjares and Dante Travisany and Diego Díaz-Domínguez and Alejandro Maass and Jean P Lhorente and Jose Soto and Diego Salas and José} M Yáñez},
url = {https://doi.org/10.1534/g3.119.400297},
doi = {10.1534/g3.119.400297},
year = {2019},
date = {2019-01-01},
volume = {9},
number = {10},
pages = {3213--3223},
publisher = {Genetics Society of America},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Equipo
Equipo humano del NLHPC
Socios
Instituciones asociadas al NLHPC