Publicaciones

@article{Ceballos2018,

title = {Prevalence of information stored in arrays of magnetic nanowires against external fields},

author = {D Ceballos and E Cisternas and E E Vogel and S Allende},

url = {https://doi.org/10.1016/j.jmmm.2017.11.116},

doi = {10.1016/j.jmmm.2017.11.116},

year  = {2018},

date = {2018-01-01},

journal = {Journal of Magnetism and Magnetic Materials},

volume = {451},

pages = {676--680},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{JAYAKUMAR2018,

title = {Layer-by-layer assembled gold nanoparticles/lower-generation (Gn≤3) polyamidoamine dendrimers-grafted reduced graphene oxide nanohybrids with 3D fractal architecture for fast, ultra-trace, and label-free electrochemical gene nanobiosensors},

author = {Kumarasamy Jayakumar and María Belén Camarada and Rajendiran Rajesh and Rengarajan Venkatesan and Huangxian Ju and Venkatraman Dharuman and Yangping Wen},

url = {http://www.sciencedirect.com/science/article/pii/S0956566318306249},

doi = {https://doi.org/10.1016/j.bios.2018.08.032},

issn = {0956-5663},

year  = {2018},

date = {2018-01-01},

journal = {Biosensors and Bioelectronics},

abstract = {Three layer-by-layer (LBL) assembled gold nanoparticles (AuNPs)/lower-generation (Gn≤3) polyamidoamine dendrimer (PD) with reduced graphene oxide (rGO) as the core/mercaptopropinoic acid (MPA)/Au were successfully fabricated and employed as electrochemical gene nanobiosensing platforms with three-dimensional (3D) fractal nanoarchitecture for fast, ultra-trace determination of label-free DNA hybridization. Three Gn≤3PD were initially grafted to graphite oxide (GO) via the covalent functionalization between amino terminals of PD and carboxyl terminals of GO where a concomitant reduction of GO, which were covalently linked onto MPA that was self-assembled onto Au substrate, and finally AuNPs were encapsulated onto GG1PD by strong physicochemical interaction between AuNPs and -OH of rGO in GG1PD, Their morphologies, structures, electrochemical properties, and gene nanobiosensing performances were characterized and evaluated. AuNPs/GG2PD-based probe displayed the best excellent structural stability, lowest mobility on solid surface with the increasing charge resistance, widest linear range (1.1 × 10-6 – 1 × 10-18), and the lowest limit of detection (1.87 × 10-19 M) in comparison with both AuNPs/GG1PD-based and AuNPs/GG3PD-based probes. This work will provide a new candidate for the development of metal nanoparticles functionalized PD with inorganic nonmetallic nanomaterials as cores with 3D fractal nanoarchitecture and promising electrochemical gene nanobiosensing platforms based on dendrimer-nanoinorganic hybrids with 3D nanoarchitectures and LBL assembly for fast and ultra-trace detection of label-free DNA hybridization with potential application in bioanalysis and medical diagnosis of genetic diseases.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Flores2018,

title = {Adsorption of 2-thiophene curcuminoid molecules on a Au(111) surface},

author = {M Flores and E Cisternas and A Mella and D Jullian and A S Nunez and M Soler},

url = {https://doi.org/10.1016/j.apsusc.2017.08.211},

doi = {10.1016/j.apsusc.2017.08.211},

year  = {2018},

date = {2018-01-01},

journal = {Applied Surface Science},

volume = {427},

pages = {620--625},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1093/mnras/sty2228,

title = {Consequences of the external field effect for MOND disc galaxies in galaxy clusters},

author = {G N Candlish and R Smith and Y Jaffé and A Cortesi},

url = {http://dx.doi.org/10.1093/mnras/sty2228},

doi = {10.1093/mnras/sty2228},

year  = {2018},

date = {2018-01-01},

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

volume = {480},

number = {4},

pages = {5362-5379},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{munoz_influence_2018,

title = {Influence of the substituent on the phosphine ligand in novel rhenium (I) aldehydes. Synthesis, computational studies and first insights into antiproliferative activity.},

author = {Michelle Muñoz and Daniel Siegmund and Alejandra Gomez and Fernando Godoy and Angelica Fierro and Leonel Llanos and Daniel Aravena and Nils Metzler-Nolte},

url = {http://dx.doi.org/10.1039/C8DT03160F},

doi = {10.1039/C8DT03160F},

year  = {2018},

date = {2018-01-01},

journal = {Dalton Trans.},

pages = {--},

abstract = {Cyrhetrenyl derivatives [(η5-C5H4CHO)Re(CO)2PR3)] R = Me (2a), Ph (2b) and Cy (2c) were synthetized by a photochemical reaction with a starting material [(η5-C5H4CHO)Re(CO)3] (1) using corresponding phosphines. The complexes were fully characterized by FT-IR, 1H, 13C and 31P NMR spectroscopies, elemental analysis and mass spectrometry. The molecular structures of 2a-c have also been determined. The electronic structural calculation and electrochemical studies are in sound agreement with the effect of the substitution of one carbonyl group by a phosphine ligand. Additionally, the complexes 2a-c, as well as 1, were studied on the human cancer cell lines HT-29 and PT-45 by an MTT assay. The triphenylphosphine derivative 2b exhibited pronounced cytotoxic effects on both cell lines and it is ca. 1.5 times more potent than cisplatin.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{forster_delay_2018,

title = {The delay of shock breakout due to circumstellar material evident in most type II supernovae},

author = {F Förster and T J Moriya and J C Maureira and J P Anderson and S Blinnikov and F Bufano and G Cabrera-Vives and A Clocchiatti and T de Jaeger and P A Estévez and L Galbany and S González-Gaitán and G Gräfener and M Hamuy and E Y Hsiao and P Huentelemu and P Huijse and H Kuncarayakti and J Martínez and G Medina and Olivares F E. and G Pignata and A Razza and I Reyes and San J Martín and R C Smith and E Vera and A K Vivas and Ugarte A de Postigo and S -C Yoon and C Ashall and M Fraser and A Gal-Yam and E Kankare and Le L Guillou and P A Mazzali and N A Walton and D R Young},

url = {https://doi.org/10.1038/s41550-018-0563-4},

doi = {10.1038/s41550-018-0563-4},

issn = {2397-3366},

year  = {2018},

date = {2018-01-01},

journal = {Nature Astronomy},

abstract = {Type II supernovae (SNe II) originate from the explosion of hydrogen-rich supergiant massive stars. Their first electromagnetic signature is the shock breakout (SBO), a short-lived phenomenon that can last for hours to days depending on the density at shock emergence. We present 26 rising optical light curves of SN II candidates discovered shortly after explosion by the High Cadence Transient Survey and derive physical parameters based on hydrodynamical models using a Bayesian approach. We observe a steep rise of a few days in 24 out of 26 SN II candidates, indicating the systematic detection of SBOs in a dense circumstellar matter consistent with a mass loss rate of $$textbackslashbackslashdot M$$M textgreater 10-4M[?] yr-1 or a dense atmosphere. This implies that the characteristic hour-timescale signature of stellar envelope SBOs may be rare in nature and could be delayed into longer-lived circumstellar material SBOs in most SNe II.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{meerhoff_asymmetric_2018,

title = {Asymmetric connectivity of the lobster Panulirus pascuensis in remote islands of the southern Pacific: importance for its management and conservation},

author = {Erika Meerhoff and Beatriz Yannicelli and Boris Dewitte and Ernesto Díaz-Cabrera and Caren Vega Retter and Marcel Ramos and Luis Bravo and Emilio Concha and Freddy Hernández Vaca and David Véliz},

year  = {2018},

date = {2018-01-01},

journal = {Bulletin of Marine Science},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{schmidt_charmonia_2018,

title = {Charmonia suppression in heavy ion collisions: Hot versus cold matter effects},

author = {I Schmidt and M Siddikov and M Musakhanov},

url = {https://link.aps.org/doi/10.1103/PhysRevC.98.025207},

doi = {10.1103/PhysRevC.98.025207},

year  = {2018},

date = {2018-01-01},

journal = {Phys. Rev. C},

volume = {98},

number = {2},

pages = {025207},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{marin_hybrid_2018,

title = {Hybrid Capacity Planning Methodology for Web Search Engines},

author = {Mauricio Marin and Veronica Gil-Costa and Alonso Inostrosa-Psijas and Carolina Bonacic},

url = {http://www.sciencedirect.com/science/article/pii/S1569190X18301461},

doi = {https://doi.org/10.1016/j.simpat.2018.09.016},

issn = {1569-190X},

year  = {2018},

date = {2018-01-01},

journal = {Simulation Modelling Practice and Theory},

abstract = {Capacity planning studies are suitable for supporting decision making in management and operation of Web search engines deployed on large clusters of processors. Among many possibilities, they enable ensuring that a sufficient amount of computational resources are timely provisioned to efficiently deal with the ever changing streams of user queries. In this paper, we present a simulation based methodology devised to perform capacity planning in large scale Web search engines. It combines classical operational analysis formulae with discrete event simulation to significantly reduce the number of deployments that are evaluated to find an optimal assignment for a target workload. We experimentally evaluate our proposal for demanding cases such as service nodes with temporary failures. The results show that the proposed methodology is able to produce good quality results in practical running times.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{valencia_mechanical_2018,

title = {Mechanical Properties Obtained by Indentation of Hollow Pd Nanoparticles},

author = {Felipe J Valencia and Rafael I Gonzalez and Hector Vega and Carlos Ruestes and José Rogan and Juan Alejandro Valdivia and Eduardo Bringa and Miguel Kiwi},

url = {https://doi.org/10.1021/acs.jpcc.8b07242},

doi = {10.1021/acs.jpcc.8b07242},

issn = {1932-7447},

year  = {2018},

date = {2018-01-01},

journal = {The Journal of Physical Chemistry C},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{echeverri_theoretical_2018,

title = {Theoretical analysis of the adsorption of Ammonia-Borane and their dehydrogenation products on the (001) surface of TiC and ZrC},

author = {Andrea Echeverri and Carlos Cárdenas and Monica Calatayud and Cacier Zilahy Hadad and Tatiana Gomez},

url = {http://www.sciencedirect.com/science/article/pii/S0039602818306708},

doi = {https://doi.org/10.1016/j.susc.2018.10.016},

issn = {0039-6028},

year  = {2018},

date = {2018-01-01},

journal = {Surface Science},

abstract = {The adsorption of ammonia-borane (AB) over the (001) surface of TiC and ZrC, has been studied systematically by means of periodic-boundary density functional calculations using slab models. We present evidence that a surface with an appreciable degree of polarity such as those used in this research, can simultaneously activate the N-H and B-H bonds of the AB molecule and its dimer AB-AB. The molecule is highly activated by both supports, and the N-H and B-H bonds are stretched long enough to release one or two hydrogens. Additionally, the bond distance B-N is shortened by 0.04 and 0.06Å by TiC and ZrC supports respectively, which results in the strengthening of the bond, what seems convenient to avoid unwanted by-products (NH3, BH3, etc). A systematic study for the adsorption of BH2NH2, which is isoelectronic with ethylene, was also done. The adsorption leads to a major elongation of the B-N bond with respect to the calculated value in the gas phase (0.17 and 0.18Å for TiC and ZrC respectively). Both supports can activate the molecule, with the biggest impact being on the BH2 fragment. On the other hand, the migration of hydrogen atoms on both supports is a thermodynamically favorable process. On the surface H prefers bonding to a C, which is in agreement with other studies for dissociative adsorption of H2 on metallic carbides. Nevertheless, we show that the hydrogen molecule readily forms when both atoms sit on the transition metal of the surface. On the basis of this theoretical study, both supports are proposed as potential catalysts for the dehydrogenation of Ammonia-Borane.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{martinez-palomera_high_2018,

title = {The High Cadence Transit Survey (HiTS): Compilation and Characterization of Light-curve Catalogs},

author = {Jorge Martínez-Palomera and Francisco Förster and Pavlos Protopapas and Juan Carlos Maureira and Paulina Lira and Guillermo Cabrera-Vives and Pablo Huijse and Lluis Galbany and Thomas de Jaeger and Santiago González-Gaitán and Gustavo Medina and Giuliano Pignata and Jaime San Martín and Mario Hamuy and Ricardo R Muñoz},

url = {http://stacks.iop.org/1538-3881/156/i=5/a=186},

year  = {2018},

date = {2018-01-01},

journal = {The Astronomical Journal},

volume = {156},

number = {5},

pages = {186},

abstract = {The High Cadence Transient Survey (HiTS) aims to discover and study transient objects with characteristic timescales between hours and days, such as pulsating, eclipsing, and exploding stars. This survey represents a unique laboratory to explore large etendue observations from cadences of about 0.1 days and test new computational tools for the analysis of large data. This work follows a fully data science approach, from the raw data to the analysis and classification of variable sources. We compile a catalog of ∼15 million object detections and a catalog of ∼2.5 million light curves classified by variability. The typical depth of the survey is 24.2, 24.3, 24.1, and 23.8 in the u , g , r , and i bands, respectively. We classified all point-like nonmoving sources by first extracting features from their light curves and then applying a random forest classifier. For the classification, we used a training set constructed using a combination of cross-matched catalogs, visual inspection, transfer/active learning, and data augmentation. The classification model consists of several random forest classifiers organized in a hierarchical scheme. The classifier accuracy estimated on a test set is approximately 97%. In the unlabeled data, 3485 sources were classified as variables, of which 1321 were classified as periodic. Among the periodic classes, we discovered with high confidence one δ Scuti, 39 eclipsing binaries, 48 rotational variables, and 90 RR Lyrae, and for the nonperiodic classes, we discovered one cataclysmic variable, 630 QSOs, and one supernova candidate. The first data release can be accessed in the project archive of HiTS ( http://astro.cmm.uchile.cl/HiTS/ [http://astro.cmm.uchile.cl/HiTS/] ).},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{flores_accuracy_2018,

title = {Accuracy of the Heyd-Scuseria-Ernzerhof hybrid functional to describe many-electron interactions and charge localization in semiconductors},

author = {Mauricio A Flores and Walter Orellana and Eduardo Menéndez-Proupin},

url = {https://link.aps.org/doi/10.1103/PhysRevB.98.155131},

doi = {10.1103/PhysRevB.98.155131},

year  = {2018},

date = {2018-01-01},

journal = {Phys. Rev. B},

volume = {98},

number = {15},

pages = {155131},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{pozo_synoptic_2018,

title = {Synoptic and local circulations associated with events of high particulate pollution in Valparaiso, Chile},

author = {Diana Pozo and Julio C Marín and Graciela B Raga and Jorge Arévalo and Darrel Baumgardner and Ana M Córdova and Jorge Mora},

url = {http://www.sciencedirect.com/science/article/pii/S1352231018306952},

doi = {https://doi.org/10.1016/j.atmosenv.2018.10.006},

issn = {1352-2310},

year  = {2018},

date = {2018-01-01},

journal = {Atmospheric Environment},

abstract = {This study discusses the synoptic situations associated with cases of high pollution in terms of black carbon (BC) concentrations observed at the research site during the four months of the VAMPIRE campaign that is described fully in the companion study by Marín et al. (2017). Cases in which the concentration of BC exceeded the 85th percentile were selected to evaluate composite synoptic situations, resulting in a total of fifteen cases analyzed. These fifteen cases occurred during one of the three prevalent synoptic situations identified and labeled as: i) Coastal low, characterized by weak easterly winds and low planetary boundary layer (PBL) height due to an enhancement of the temperature inversion before the arrival of the coastal low; ii) Pre-frontal, also characterized by low PBL height, with a cold front approaching from the South and the coastal low retreating northwards, also associated with pollution episodes in Santiago (Rutllant and Garreaud, 1995); and iii) SEP anticyclone characterized by large stability, very low gradient in the mean sea level pressure and weak westerly-southwesterly wind due to the dominance of the southeast Pacific anticyclone. Coastal low cases were observed not only during winter but also in all four months of the VAMPIRE field campaign, while Pre-frontal cases were observed only at the end of July and August 2014. All three synoptic situations are consistent with a reduced synoptic forcing, in which the mesoscale sea-land breeze predominates and advects large pollutant concentrations from local/regional emission sources to the research site. Detailed analysis is presented here for two case studies: one Coastal low and one Pre-frontal, combining the observations of pollutants as well as mesoscale modeling with the WRF model to estimate back-trajectories and evaluate the relative role of the synoptic and mesoscale forcing on the pollution episodes in Valparaiso. These synoptic conditions and their interplay with meso-scale circulations identified during VAMPIRE provide evidence and insight that will aid in future air quality forecasts for Valparaiso.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{silva_hydrogen-induced_2018,

title = {Hydrogen-induced metallization on the ZnO(0001) surface},

author = {W S Silva and C Stiehler and E A Soares and E M Bittar and J C Cezar and H Kuhlenbeck and H -J Freund and E Cisternas and F Stavale},

url = {https://link.aps.org/doi/10.1103/PhysRevB.98.155416},

doi = {10.1103/PhysRevB.98.155416},

year  = {2018},

date = {2018-01-01},

journal = {Phys. Rev. B},

volume = {98},

number = {15},

pages = {155416},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{flores_accuracy_2018b,

title = {Accuracy of the Heyd-Scuseria-Ernzerhof hybrid functional to describe many-electron interactions and charge localization in semiconductors},

author = {Mauricio A Flores and Walter Orellana and Eduardo Menéndez-Proupin},

url = {https://link.aps.org/doi/10.1103/PhysRevB.98.155131},

doi = {10.1103/PhysRevB.98.155131},

year  = {2018},

date = {2018-01-01},

journal = {Phys. Rev. B},

volume = {98},

number = {15},

pages = {155131},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{mino-galaz_effect_2018,

title = {Effect of double or single bonding in C-Ħ stretching signal propagation in organic molecules. A computational study},

author = {Germán Miño-Galaz and Juan Pablo Staforelli and Gonzalo Gutierrez},

url = {http://www.sciencedirect.com/science/article/pii/S0009261418309060},

doi = {https://doi.org/10.1016/j.cplett.2018.10.082},

issn = {0009-2614},

year  = {2018},

date = {2018-01-01},

journal = {Chemical Physics Letters},

abstract = {The objective of this study is to evaluate vibrational energy propagation of a C-H stretching signal on unsaturated organic molecules and the effect of saturation in a specific site of those molecules using ab-initio molecular dynamic relaxation simulations. The results show that the inclusion of saturation at a specific site at the double bonded organic chain blockade the protrusion of C-H stretching vibrational energy at this site. As the saturation involves the change from double to single bonding regime, the effect is possibly originated by the loss of electron resonance at this specific site.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{guerrero-aviles_hydrogen_2018,

title = {Hydrogen storage on cation-decorated biphenylene carbon and nitrogenated holey graphene},

author = {Raúl Guerrero-Avilés and Walter Orellana},

url = {http://www.sciencedirect.com/science/article/pii/S0360319918333986},

doi = {https://doi.org/10.1016/j.ijhydene.2018.10.165},

issn = {0360-3199},

year  = {2018},

date = {2018-01-01},

journal = {International Journal of Hydrogen Energy},

abstract = {Hydrogen storage on cation-decorated biphenylene carbon (BPC) and nitrogenated holey graphene (C2N) layered materials are addressed by dispersion-corrected density functional theory calculations. Maximum storage capacity and adsorption energy of a gas-phase H2 monolayer adsorbed on both sides of (Li+, Na+, Mg2+, Ca2+)-doped layers are investigated. We find that cations distribute homogeneously on BPC and C2N with a maximum densities of 1.9 and 1.7 ion/nm2, respectively. The H2 adsorption on cation-decorated BPC shows binding energies that vary from −0.14 to −0.26 eV/H2, depending on whether the cation is single or double charged, where the storage capacity are calculated to be around 10 wt%. Whereas, for cation-doped C2N, the H2 binding energies vary from −0.11 to −0.31 eV/H2, with storage capacity between 7.3 and 8.8 wt%. Our results suggest that cation-doped C2N is the most stable material, providing both reversibility and high capacity for hydrogen storage at operational conditions.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{sagredo_internal_2018,

title = {Internal robustness of growth rate data},

author = {Bryan Sagredo and Savvas Nesseris and Domenico Sapone},

url = {https://link.aps.org/doi/10.1103/PhysRevD.98.083543},

doi = {10.1103/PhysRevD.98.083543},

year  = {2018},

date = {2018-01-01},

journal = {Phys. Rev. D},

volume = {98},

number = {8},

pages = {083543},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{fibla_star_2018,

title = {Star formation at high redshift},

author = {P Fibla and S Bovino and R Riaz and V B Díaz and C Olave and S Vanaverbeke and D R G Schleicher},

year  = {2018},

date = {2018-01-01},

abstract = {We present here a three-dimesional hydrodynamical simulation for star formation. Our aim is to explore the effect of the metal-line cooling on the thermodynamics of the star-formation process. We explore the effect of changing the metallicty of the gas from $Z/Z_textbackslashbackslashodot=10textasciicircum-4$ to $Z/Z_textbackslashbackslashodot=10textasciicircum-2$. Furthermore, we explore the implications of using the observational abundance pattern of a CEMP-no star, which have been considered to be the missing second-generation stars, the so-called Pop. III.2 stars. In order to pursue our aim, we modelled the microphysics by employing the public astrochemistry package KROME, using a chemical network which includes sixteen chemical species (H, H$textasciicircum+$, H$textasciicircum-$, He, He$textasciicircum+$, He$textasciicircum++$, e$textasciicircum-$, H$_2$, H$_2textasciicircum+$, C, C$textasciicircum+$, O, O$textasciicircum+$, Si, Si$textasciicircum+$, and Si$textasciicircum++$). We couple KROME with the fully three-dimensional Smoothed-particle hydrodynamics (SPH) code GRADSPH. With this framework we investigate the collapse of a metal-enhanced cloud, exploring the fragmentation process and the formation of stars. We found that the metallicity has a clear impact on the thermodynamics of the collapse, allowing the cloud to reach the CMB temperature floor for a metallicity $Z/Z_textbackslashbackslashodot=10textasciicircum-2$, which is in agreement with previous work. Moreover, we found that adopting the abundance pattern given by the star SMSS J031300.36-670839.3 the thermodynamics behavior is very similar to simulations with a metallicity of $Z/Z_textbackslashbackslashodot=10textasciicircum-2$, due to the high carbon abundance. As long as only metal line cooling is considered, our results support the metallicity threshold proposed by previous works, which will very likely regulate the first episode of fragmentation and potentially determine the masses of the resulting star clusters.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{canals_school_2018,

title = {School Choice in a Market Environment: Individual versus Social Expectations},

author = {Catalina Canals and Eric Goles and Aldo Mascareño and Sergio Rica and Gonzalo A Ruz},

url = {https://www.hindawi.com/journals/complexity/2018/3793095/},

doi = {10.1155/2018/3793095},

issn = {1076-2787},

year  = {2018},

date = {2018-01-01},

journal = {Complexity},

volume = {2018},

pages = {1--11},

abstract = {textbackslashtextlessptextbackslashtextgreaterSchool choice is a key factor connecting personal preferences (beliefs, desires, and needs) and school offer in education markets. While it is assumed that preferences are highly individualistic forms of expectations by means of which parents select schools satisfying their internal moral standards, this paper argues that a better matching between parental preferences and school offer is achieved when individuals take into account their relevant network vicinity, thereby constructing social expectations regarding school choice. We develop two related models (individual expectations and social expectations) and prove that they are driven by a Lyapunov function, obtaining that both models converge to fixed points. Also, we assess their performance by conducting computational simulations. While the individual expectations model shows a probabilistic transition and a critical threshold below which preferences concentrate in a few schools and a significant amount of students is left unattended by the school offer, the social expectations model presents a smooth dynamics in which most of the schools have students all the time and no students are left out. We discuss our results considering key topics of the empirical research on school choice in educational market environments and conclude that social expectations contribute to improve information and lead to a better matching between school offer and parental preferences.textbackslashtextless/ptextbackslashtextgreater},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{tangarife_molecular_2018,

title = {Molecular simulations of carbon allotropes in processes with creation and destruction of chemical bonds},

author = {E Tangarife and R I Gonzalez and C Cardenas and E M Bringa and F Munoz},

url = {http://www.sciencedirect.com/science/article/pii/S000862231831114X},

doi = {https://doi.org/10.1016/j.carbon.2018.11.081},

issn = {0008-6223},

year  = {2018},

date = {2018-01-01},

journal = {Carbon},

abstract = {The development of sophisticated interatomic potentials for classical molecular dynamics and Monte Carlo simulations has several advantages, but also some drawbacks. One of them is the increase in their complexity, which could lead to unphysical results when used beyond the scope for which they were intended. AIREBO and REBO2 [1, 2] are among the most popular potentials for carbon simulations and they employ an auxiliary function called the switching function. While this function develops unrealistic large forces in situations involving bond breaking, it exists for a good reason: to avoid a discontinuity of the potential energy. In this work we show that disabling or modifying carelessly the switching function, as it is often done, is not a good practice and must be avoided. There are some good alternatives developed in recent years, like the REBO2-scr potential [3] based on a modified bond breaking scheme. We also compare and discuss the use of several potentials for some carbon allotropes in situations of creation and destruction of chemical bonds.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ge_highly_2018,

title = {A highly stable black phosphorene nanocomposite for voltammetric detection of clenbuterol},

author = {Yu Ge and María Belén Camarada and Lanjiao Xu and Mingren Qu and Huan Liang and Erlong Zhao and Mingfang Li and Yangping Wen},

url = {https://doi.org/10.1007/s00604-018-3084-z},

doi = {10.1007/s00604-018-3084-z},

issn = {1436-5073},

year  = {2018},

date = {2018-01-01},

journal = {Microchimica Acta},

volume = {185},

number = {12},

pages = {566},

abstract = {A nanocomposite was prepared from graphene-like two-dimensional black phosphorene (BP, an allotrope of phosphorus) and nafion (Nf) treated with isopropanol (IP). A glassy carbon electrode (GCE) modified with this nanocomposite was found to be a viable sensor for voltammetric determination of clenbuterol (CLB). Unlike previously reported pure BP, the BP nanocomposite was stable towards water and oxygen. Its morphology, structure, electrochemically active surface area and electrochemical stability were investigated. The BP-Nf (IP) modified GCE displayed good electrochemical stability and electrocatalytic capacity with a low working potential of 0.94 V (vs. SCE), excellent peak current response for CLB in a linear concentration range of 0.06–24 μM with a detection limit of 3.7 nM (3σ/m) and a sensitivity of 0.14 μA·μM−1·cm−2 under optimal conditions. A sensing mechanism for the electro-oxidation of CLB was suggested and verified by density functional theory calculations under imitation of aqueous solution conditions. The sensor was successfully applied to the determination of CLB in bovine meat and bovine serum samples.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{contreras-riquelme_rip-md:_2018,

title = {RIP-MD: a tool to study residue interaction networks in protein molecular dynamics},

author = {Sebastián Contreras-Riquelme and Jose-Antonio Garate and Tomas Perez-Acle and Alberto J M Martin},

url = {https://doi.org/10.7717/peerj.5998},

doi = {10.7717/peerj.5998},

issn = {2167-8359},

year  = {2018},

date = {2018-01-01},

journal = {PeerJ},

volume = {6},

pages = {e5998},

abstract = {Protein structure is not static; residues undergo conformational rearrangements and, in doing so, create, stabilize or break non-covalent interactions. Molecular dynamics (MD) is a technique used to simulate these movements with atomic resolution. However, given the data-intensive nature of the technique, gathering relevant information from MD simulations is a complex and time consuming process requiring several computational tools to perform these analyses. Among different approaches, the study of residue interaction networks (RINs) has proven to facilitate the study of protein structures. In a RIN, nodes represent amino-acid residues and the connections between them depict non-covalent interactions. Here, we describe residue interaction networks in protein molecular dynamics (RIP-MD), a visual molecular dynamics (VMD) plugin to facilitate the study of RINs using trajectories obtained from MD simulations of proteins. Our software generates RINs from MD trajectory files. The non-covalent interactions defined by RIP-MD include H-bonds, salt bridges, VdWs, cation-π, π–π, Arginine–Arginine, and Coulomb interactions. In addition, RIP-MD also computes interactions based on distances between Ctextbackslashtextsubscriptαs and disulfide bridges. The results of the analysis are shown in an user friendly interface. Moreover, the user can take advantage of the VMD visualization capacities, whereby through some effortless steps, it is possible to select and visualize interactions described for a single, several or all residues in a MD trajectory. Network and descriptive table files are also generated, allowing their further study in other specialized platforms. Our method was written in python in a parallelized fashion. This characteristic allows the analysis of large systems impossible to handle otherwise. RIP-MD is available at http://www.dlab.cl/ripmd.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{kurtovic_disk_2018,

title = {The Disk Substructures at High Angular Resolution Project (DSHARP). IV. Characterizing Substructures and Interactions in Disks around Multiple Star Systems},

author = {Nicolás T Kurtovic and Laura M Pérez and Myriam Benisty and Zhaohuan Zhu and Shangjia Zhang and Jane Huang and Sean M Andrews and Cornelis P Dullemond and Andrea Isella and Xue-Ning Bai and John M Carpenter and Viviana V Guzmán and Luca Ricci and David J Wilner},

url = {http://stacks.iop.org/2041-8205/869/i=2/a=L44},

year  = {2018},

date = {2018-01-01},

journal = {The Astrophysical Journal Letters},

volume = {869},

number = {2},

pages = {L44},

abstract = {To characterize the substructures induced in protoplanetary disks by the interaction between stars in multiple systems, we study the 1.25 mm continuum and the 12 CO( J = 2–1) spectral line emission of the triple systems HT Lup and AS 205, at scales of ≈5 au, as part of the “Disk Substructures at High Angular Resolution Project” (DSHARP). In the continuum emission, we find two symmetric spiral arms in the disk around AS 205 N, with a pitch angle of 14°, while the southern component AS 205 S, itself a spectroscopic binary, is surrounded by a compact inner disk and a bright ring at a radius of 34 au. The 12 CO line exhibits clear signatures of tidal interactions, with spiral arms, extended arc-like emission, and high velocity gas, possible evidence of a recent close encounter between the disks in the AS 205 system, as these features are predicted by hydrodynamic simulations of flyby encounters. In the HT Lup system, we detect continuum emission from all three components. The primary disk, HT Lup A, also shows a two-armed symmetric spiral structure with a pitch angle of 4°, while HT Lup B and C, located at 25 and 434 au in projected separation from HT Lup A, are barely resolved with ∼5 and ∼10 au in diameter, respectively. The gas kinematics for the closest pair indicates a different sense of rotation for each disk, which could be explained by either a counter rotation of the two disks in different, close to parallel, planes, or by a projection effect of these disks with a close to 90° misalignment between them.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{brooks_deeply_2018,

title = {Deeply virtual meson production on neutrons},

author = {William Brooks and Ivan Schmidt and Marat Siddikov},

url = {https://link.aps.org/doi/10.1103/PhysRevD.98.116006},

doi = {10.1103/PhysRevD.98.116006},

year  = {2018},

date = {2018-01-01},

journal = {Phys. Rev. D},

volume = {98},

number = {11},

pages = {116006},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{puertas-martin_optipharm:_2018,

title = {OptiPharm: An evolutionary algorithm to compare shape similarity},

author = {Savíns Puertas-Martín and J L Redondo and Pilar Ortigosa and Horacio Pérez-Sánchez},

doi = {10.1038/s41598-018-37908-6},

year  = {2018},

date = {2018-01-01},

journal = {Scientific Reports},

volume = {9},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ahmad2018,

title = {Subtractive Genomics, Molecular Docking and Molecular Dynamics Simulation Revealed LpxC as a Potential Drug Target Against Multi-Drug Resistant Klebsiella pneumoniae},

author = {Sajjad Ahmad and Afifa Navid and Amina Saleem Akhtar and Syed Sikander Azam and Abdul Wadood and Horacio Pé9rez-Sé1nchez},

url = {https://doi.org/10.1007/s12539-018-0299-y},

doi = {10.1007/s12539-018-0299-y},

year  = {2018},

date = {2018-01-01},

journal = {Interdisciplinary Sciences: Computational Life Sciences},

volume = {11},

number = {3},

pages = {508--526},

publisher = {Springer Science and Business Media LLC},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Montecinos2018,

title = {Investigation about the complexation of trimethylammonium-derived pillar[5]arene with indole and azaindole derivatives},

author = {Rodrigo Montecinos and Fernanda Diaz-Wilson and Alexis Bravo-Sepulveda and Cristian O Salas and Gonzalo Recabarren-Gajardo and Faruk Nome},

url = {https://doi.org/10.1002/poc.3889},

doi = {10.1002/poc.3889},

year  = {2018},

date = {2018-01-01},

journal = {Journal of Physical Organic Chemistry},

volume = {32},

number = {1},

pages = {e3889},

publisher = {Wiley},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{0268-1242-33-1-015004,

title = {Defect properties of Sn- and Ge-doped ZnTe: suitability for intermediate-band solar cells},

author = {Mauricio A Flores},

url = {http://stacks.iop.org/0268-1242/33/i=1/a=015004},

year  = {2018},

date = {2018-01-01},

journal = {Semiconductor Science and Technology},

volume = {33},

number = {1},

pages = {015004},

abstract = {We investigate the electronic structure and defect properties of Sn- and Ge- doped ZnTe by first-principles calculations within the DFT+ GW formalism. We find that ##IMG## [http://ej.iop.org/images/0268-1242/33/1/015004/sstaa9a8bieqn1.gif] $(rmSn_rmZn)$ and ##IMG## [http://ej.iop.org/images/0268-1242/33/1/015004/sstaa9a8bieqn2.gif] $(rmGe_rmZn)$ introduce isolated energy levels deep in the band gap of ZnTe, derived from Sn- ##IMG## [http://ej.iop.org/images/0268-1242/33/1/015004/sstaa9a8bieqn3.gif] $5s$ and Ge- ##IMG## [http://ej.iop.org/images/0268-1242/33/1/015004/sstaa9a8bieqn4.gif] $4s$ states, respectively. Moreover, the incorporation of Sn and Ge on the Zn site is favored in p -type ZnTe, in both Zn-rich and Te-rich environments. The optical absorption spectra obtained by solving the Bethe–Salpeter equation reveals that sub-bandgap absorptance is greatly enhanced due to the formation of the intermediate band. Our results suggest that Sn- and Ge-doped ZnTe would be a suitable material for the development of intermediate-band solar cells, which have the potential to achieve efficiencies beyond the single-junction limit.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Bossy2018,

title = {Synchronization of stochastic mean field networks of Hodgkin-Huxley neurons with noisy channels},

author = {Mireille Bossy and Joaquin Fontbona and Héctor Olivero and Joaquín Fontbona},

year  = {2018},

date = {2018-01-01},

abstract = {L'archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des établissements d'enseignement et de recherche français ou étrangers, des laboratoires publics ou privés. Abstract In this work we are interested in a mathematical model for collective behavior of a fully connected network of finitely many neurons when their number and when time go to infinity. We assume that every neuron follows a stochastic version of the Hodgkin-Huxley model, and that pairs of neurons interact through both electrical and chemical synapses, the global connectivity being of mean field type. When the leak conductance is strictly positive, we prove that if the initial voltages are uni-formly bounded and the electrical interaction between neurons is strong enough, then, uniformly in the number of neurons, the whole system synchronizes exponentially fast as time goes to infinity, up to some error controlled by (and vanishing with) the channels noise level. Moreover, for exchange-able random initial conditions and arbitrary interaction intensity, we prove that on every bounded time interval the propagation of chaos property for this system holds. Combining these results, we deduce that the nonlinear McKean-Vlasov equation describing an infinite network of such neurons concentrates, as times goes to infinity, around the dynamics of a single Hodgkin-Huxley neuron with a chemical neurotransmitter channel. Our results are illustrated and complemented with numerical simulations.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Chi-Duran2018,

title = {pH-Controlled Assembly of 3D and 2D Zinc-Based Metal-Organic Frameworks with Tetrazole Ligands},

author = {Ignacio Chi-Durán and Javier Enríquez and Carolina Manquian and Kerry Wrighton-Araneda and Walter Ca ñ and Diego Venegas-Yazigi and Felipe Herrera and Dinesh Pratap Singh},

url = {http://pubs.acs.org/doi/10.1021/acsomega.7b01792},

doi = {10.1021/acsomega.7b01792},

issn = {2470-1343},

year  = {2018},

date = {2018-01-01},

journal = {ACS Omega},

volume = {3},

number = {1},

pages = {801--807},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1093/botlinnean/box092,

title = {Disentangling morphologically similar species of the Andean forest: integrating results from multivariate morphometric analyses, niche modelling and climatic space comparison in Kaunia (Eupatorieae: Asteraceae)},

author = {Jessica Viera N Barreto and Patricio Pliscoff and Mariano Donato and Gisela Sancho},

url = {+ http://dx.doi.org/10.1093/botlinnean/box092},

doi = {10.1093/botlinnean/box092},

year  = {2018},

date = {2018-01-01},

journal = {Botanical Journal of the Linnean Society},

volume = {186},

number = {2},

pages = {259-272},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{chacon_non-linear_2018,

title = {Non-linear models for the detection of impaired cerebral blood flow autoregulation},

author = {Max Chacón and José Luis Jara and Rodrigo Miranda and Emmanuel Katsogridakis and Ronney B Panerai},

editor = {Masaki Mogi},

url = {http://dx.plos.org/10.1371/journal.pone.0191825},

doi = {10.1371/journal.pone.0191825},

issn = {1932-6203},

year  = {2018},

date = {2018-01-01},

journal = {PLOS ONE},

volume = {13},

number = {1},

pages = {e0191825},

abstract = {The ability to discriminate between normal and impaired dynamic cerebral autoregulation (CA), based on measurements of spontaneous fluctuations in arterial blood pressure (BP) and cerebral blood flow (CBF), has considerable clinical relevance. We studied 45 normal subjects at rest and under hypercapnia induced by breathing a mixture of carbon dioxide and air. Non-linear models with BP as input and CBF velocity (CBFV) as output, were imple- mented with support vector machines (SVM) using separate recordings for learning and vali- dation. Dynamic SVM implementations used either moving average or autoregressive structures. The efficiency of dynamic CA was estimated from the model's derived CBFV response to a step change in BP as an autoregulation index for both linear and non-linear models. Non-linear models with recurrences (autoregressive) showed the best results, with CA indexes of 5.9 ± 1.5 in normocapnia, and 2.5 ± 1.2 for hypercapnia with an area under the receiver-operator curve of 0.955. The high performance achieved by non-linear SVM models to detect deterioration of dynamic CA should encourage further assessment of its applicability to clinical conditions where CA might be impaired.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{riquelme_biomimicking_2018,

title = {Biomimicking vitamin B12. A Co phthalocyanine pyridine axial ligand coordinated catalyst for the oxygen reduction reaction},

author = {Jorge Riquelme and Karinna Neira and José F Marco and Patricio Hermosilla-Ibáñez and Walter Orellana and José H Zagal and Federico Tasca},

url = {http://linkinghub.elsevier.com/retrieve/pii/S001346861830224X},

doi = {10.1016/j.electacta.2018.01.177},

issn = {00134686},

year  = {2018},

date = {2018-01-01},

journal = {Electrochimica Acta},

abstract = {CoN4 complexes like Co phthalocyanines (CoPc) have been extensively studied as electrocatalysts for the oxygen reduction reaction (ORR) but they only promote the 2- electron reduction of O2 to give peroxide. In contrast, vitamin B12 a Co macrocyclic naturally occurring molecule has attracted the attention of the scientific community because instead of catalysing the 2-electron reduction of O2 to H2O2 like the other Co macrocycles it promotes the 4-electron reduction to H2O. Vitamin B12 possesses an axial back ligand and this seems to be the reason for its higher activity and selectivity for the 4- electron reduction of O2. To test this hypothesis, we synthetized a CoPc axially coordinated to pyridine anchored to carbon nano-tubes (CoPc-Py-CNT). The Co centre is therefore coordinated to 5 N as in vitamin B12. The modified CoPc containing catalytic material was characterized by EPR and XPS spectroscopy. Ab initio calculations, Koutecky– Levich extrapolation and Tafel plots well describe the similarities between the Instituto de Química Física “Rocasolano”, CSIC, Madrid, Spain 1 ACCEPTED MANUSCRIPT ACCEPTED MANUSCRIPT 2 complexes and reveal insights into the mechanism of action of Co penta-coordinated complexes. According to our results the pyridine back ligand increases the Co-O2 binding energy and making it more similar to that of Vitamin B12, favouring the splitting of the O-O bond. The back ligand then plays a crucial role in modifying Co-O2 binding energy which is a well know reactivity descriptor.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{llanos_effect_2018,

title = {Effect of Low Spin Excited States for Magnetic Anisotropy of Transition Metal Mononuclear Single Molecule Magnets},

author = {Leonel Llanos and Daniel Arevena},

url = {http://www.mdpi.com/2304-6740/6/1/24},

doi = {10.3390/inorganics6010024},

issn = {2304-6740},

year  = {2018},

date = {2018-01-01},

journal = {Inorganics},

volume = {6},

number = {1},

pages = {24},

abstract = {Rational, fine tuning of magnetic anisotropy is critical to obtain new coordination compounds with enhanced single molecule magnet properties. For mononuclear transition metal complexes, the largest contribution to zero-field splitting is usually related to the excited states of the same spin as the ground level. Thus, the contribution of lower multiplicity roots tends to be overlooked due to its lower magnitude. In this article, we explore the role of lower multiplicity excited states in zero-field splitting parameters in model structures of Fe(II) and Co(II). Model aquo complexes with coordination numbers ranging from 2 to 6 were constructed. The magnetic anisotropy was calculated by state of the art ab initio methodologies, including spin-orbit coupling effects. For non-degenerate ground states, contributions to the zero-field splitting parameter (D) from highest and lower multiplicity roots were of the same sign. In addition, their relative magnitude was in a relatively narrow range, irrespective of the coordination geometry. For degenerate ground states, the contribution from lower multiplicity roots was significantly smaller. Results are rationalized in terms of general expressions for D and are expected to be reasonably transferable to real molecular systems.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{10.1088/2053-1591/aaafb6,

title = {Electronic and thermal properties of non-stoichiometric and doped cobaltum antimonide},

author = {Diego Velasco-Soto and Eduardo Menendez-Proupin and Rebeca Realyvazquez-Guevara and Jose Matutes-Aquino},

url = {http://iopscience.iop.org/10.1088/2053-1591/aaafb6},

year  = {2018},

date = {2018-01-01},

journal = {Materials Research Express},

abstract = {Abstract The electronic, vibrational and thermal properties of stoichiometric and non-stoichiometric cobalt antimonide CoSb_{x} (x = 2.81, 2.875, and 3) are investigated by means of first principle calculations and thermal measurements. The molar heat capacity, electrical conductivity, and the electronic thermal conductivity are increased by the effect of Sb vacancies. Doping with Te and Ge also increase the electrical and thermal conductivity, suggesting that can be used to enhance cobaltum antimonide as a thermoelectric material.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{reyes_stability_2018,

title = {On the stability of hollow nanoparticles and the simulation temperature ramp},

author = {Paula N Reyes and Felipe Valencia and Hector Vega and Carlos Ruestes and Jose Rogan and Juan Alejandro Valdivia and Miguel Kiwi},

url = {http://dx.doi.org/10.1039/C7QI00822H},

doi = {10.1039/C7QI00822H},

year  = {2018},

date = {2018-01-01},

journal = {Inorg. Chem. Front.},

pages = {--},

abstract = {Hollow nanoparticles (hNPs) are of interest because their large cavities and small thickness give rise to a large surface to volume ratio. However, in general they are not in equilibrium and far from their global energy minimum, which often makes them unstable against perturbations. In fact, a temperature increase can induce a structural collapse into a nanoparticle, and consequently a loss of their unique properties. This problem has been studied by means of molecular dynamics (MD) simulations, but without emphasis on the speed of the temperature increase. Here we explore how the temperature variation, and the rate at which it is varied in MD simulations, determines the final conformation of the hNPs. In particular, we show how different temperature ramps determine the final shape of Pt hNPs that initially have an external radius between 0.7 y 24 nm, and between 0.19 and 2.4 nm internal radii. In addition, we also perform simulations of other similar metals like Ag and Au. Our results indicate that the temperature ramp strongly modifies the final hNP shape, even at ambient temperature. In fact, a rapid temperature increase leads to the formation of stacking faults and twin boundaries which are not generated by a slower temperature increase. Quantitative criteria are established and they indicate that the stacking fault energy is the dominant parameter.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{pereira_robust_2018,

title = {The robust (minmax regret) assembly line worker assignment and balancing problem},

author = {Jordi Pereira},

url = {https://doi.org/10.1016/j.cor.2018.01.009},

doi = {10.1016/j.cor.2018.01.009},

issn = {03050548},

year  = {2018},

date = {2018-01-01},

journal = {Computers and Operations Research},

volume = {93},

pages = {27--40},

abstract = {Line balancing aims to assign the assembly tasks to the stations that compose the assembly line. A recent body of literature has been devoted to heterogeneity in the assembly process introduced by different workers. In such an environment, task times depend on the worker performing the operation and the problem aims at assigning tasks and workers to stations in order to maximize the throughput of the line. In this work, we consider an interval data version of the assembly line worker assignment and balancing problem (ALWABP) in which it is assumed that lower and upper bounds for the task times are known, and the objective is to find an assignment of tasks and workers to the workstations such that the absolute maximum regret among all of the possible scenarios is minimized. The relationship with other interval data minmax regret (IDMR) problems is investigated, the inapplicability of previous approximation methods is studied, regret evaluation is considered, and exact and heuristic solution methods are proposed and analyzed. The results of the proposed methods are compared in a computational experiment, showing the applicability of the method and the theoretical results to solve the problem under study. Additionally, these results are not only applicable to the problem in hand, but also to a more general class of problems.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{baez-grez_aromaticity_2018,

title = {Aromaticity in heterocyclic analogues of benzene: Dissected NICS and current density analysis},

author = {R Báez-Grez and Walter A Rabanal-León and Luis Alvarez-Thon and Lina Ruiz and W Tiznado and R Pino-Rios},

url = {http://doi.wiley.com/10.1002/poc.3823},

doi = {10.1002/poc.3823},

issn = {08943230},

year  = {2018},

date = {2018-01-01},

journal = {Journal of Physical Organic Chemistry},

number = {November 2017},

pages = {e3823},

abstract = {The magnetic aromaticity of 6‐membered monoheterocycles containing Group 13 to 16 elements (C5H5X, where X = SiH, GeH, N, P, As, O+,S+,Se+) was assessed by using 2 magnetic descriptors: the π‐electron contribution to the out‐of‐plane component of the nucleus‐independent chemical shifts (NICSzz,π) and ring current strength. The results show that both descriptors lead to the same conclusion regarding magnetic aromaticity. However, they do not agree with the predictions obtained by isotropic NICS, which is a most commonly used method. Ring current strength and NICSπ predict that benzene is the most aromatic molecule of the series, with an only slightly less aromatic pyridine. Additionally, aromaticity decreases when going down in the same group of the periodic system. The only exception is the pyrylium cation, which is predicted as the least aromatic species of this series.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1021/acs.jpcc.7b11268,

title = {Phosphorene as a Template Material for Physisorption of DNA/RNA Nucleobases and Resembling of Base Pairs: A Cluster DFT Study and Comparisons with Graphene},

author = {Diego Cortés-Arriagada},

url = {https://doi.org/10.1021/acs.jpcc.7b11268},

doi = {10.1021/acs.jpcc.7b11268},

year  = {2018},

date = {2018-01-01},

journal = {The Journal of Physical Chemistry C},

volume = {122},

number = {9},

pages = {4870-4880},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{1538-3881-155-3-135,

title = {Asteroids in the High Cadence Transient Survey},

author = {J Peña and C Fuentes and F Förster and J C Maureira and San J Martín and J Littín and P Huijse and G Cabrera-Vives and P A Estévez and L Galbany and S González-Gaitán and J Martínez and Th. de Jaeger and M Hamuy},

url = {http://stacks.iop.org/1538-3881/155/i=3/a=135},

year  = {2018},

date = {2018-01-01},

journal = {The Astronomical Journal},

volume = {155},

number = {3},

pages = {135},

abstract = {We report on the serendipitous observations of solar system objects imaged during the High cadence Transient Survey 2014 observation campaign. Data from this high-cadence wide-field survey was originally analyzed for finding variable static sources using machine learning to select the most-likely candidates. In this work, we search for moving transients consistent with solar system objects and derive their orbital parameters. We use a simple, custom motion detection algorithm to link trajectories and assume Keplerian motion to derive the asteroid’s orbital parameters. We use known asteroids from the Minor Planet Center database to assess the detection efficiency of the survey and our search algorithm. Trajectories have an average of nine detections spread over two days, and our fit yields typical errors of ##IMG## [http://ej.iop.org/images/1538-3881/155/3/135/ajaaaaedieqn1.gif] $sigma _asim 0.07,mathrmau$ , σ e ∼ 0.07 and σ i ∼ 0.°5 in semimajor axis, eccentricity, and inclination, respectively, for known asteroids in our sample. We extract 7700 orbits from our trajectories, identifying 19 near-Earth objects, 6687 asteroids, 14 Centaurs, and 15 trans-Neptunian objects. This highlights the complementarity of supernova wide-field surveys for solar system research and the significance of machine learning to clean data of false detections. It is a good example of the data-driven science that Large Synoptic Survey Telescope will deliver.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ISI:000427933200088,

title = {pH-Controlled Assembly of 3D and 2D Zinc-Based Metal-Organic Frameworks 

 with Tetrazole Ligands},

author = {Ignacio Chi-Duran and Javier Enriquez and Carolina Manquian and Kerry Wrighton-Araneda and Walter Canon-Mancisidor and Diego Venegas-Yazigi and Felipe Herrera and Dinesh Pratap Singh},

doi = {10.1021/acsomega.7b01792},

issn = {2470-1343},

year  = {2018},

date = {2018-01-01},

journal = {ACS OMEGA},

volume = {3},

number = {1},

pages = {801-807},

publisher = {AMER CHEMICAL SOC},

address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},

abstract = {We report the synthesis and structural diversity of Zn(II) metal-organic framework (MOF) with in situ formation of tetrazole ligand 3-ptz [3-ptz = 5-(3-pyridyl) tetrazolate] as a function pH. By varying the 

 initial reaction pH, we obtain highquality crystals of the 

 noncentrosymmetric three-dimensional MOF Zn(3-ptz)(2), mixed phases 

 involving the zinc-aqua complex [Zn(H2O)(4)(3-ptz)(2)]center dot 

 4H(2)O, and two-dimensional MOF crystals Zn(OH)(3-ptz) with a tunable 

 microrod morphology, keeping reaction time, temperature, and 

 metal-ligand molar ratio constant. Structures are characterized by X-ray 

 diffraction, scanning electron microscopy, Fourier transform infrared 

 spectroscopy, and UV-vis spectroscopy. We discuss the observed 

 structural diversity in terms of the relative abundance of hydroxo-zinc 

 species in solution for different values of pH.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{munoz_growth_2018,

title = {Growth of Ni nanoclusters on irradiated graphene: A Molecular Dynamics study},

author = {Francisco Munoz and Felipe Valencia and Jose Luis Moran-Lopez and Elena Hernandez and Eduardo M Bringa and Jose Rogan and Rafael Gonzalez},

url = {http://dx.doi.org/10.1039/C7CP08642C},

doi = {10.1039/C7CP08642C},

year  = {2018},

date = {2018-01-01},

journal = {Phys. Chem. Chem. Phys.},

pages = {--},

abstract = {We studied the soft landing of Ni atoms on a previously damaged graphene sheet by means of molecular dynamics simulations. We found a monotonic decrease of the cluster frequency as a function of its size, but few big clusters comprise an appreciable fraction of the total number of Ni atoms. The aggregation of Ni atoms is also modeled by means of a simple phenomenological model. The results are in clear contrast with the case of hard or energetic landing of metal atoms, where there is a tendency to form mono-disperse metal clusters. This behavior is attributed to the high diffusion of unattached Ni atoms, together with vacancies acting as capture centers. The findings of this work show that a simple study of the energetics of the system is not enough in the soft landing regime, where it is unavoidable to also consider the growth process of metal clusters.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{sepulveda_asv_2018,

title = {As(V) removal capacity of FeCu bimetallic nanoparticles in aqueous solutions: The influence of Cu content and morphologic changes in bimetallic nanoparticles},

author = {Pamela Sepúlveda and María A Rubio and Samuel E Baltazar and J Rojas-Nunez and Sánchez J L Llamazares and Alejandra García Garcia and Nicolás Arancibia-Miranda},

url = {http://linkinghub.elsevier.com/retrieve/pii/S0021979718303692},

doi = {10.1016/j.jcis.2018.03.113},

issn = {00219797},

year  = {2018},

date = {2018-01-01},

journal = {Journal of Colloid and Interface Science},

volume = {524},

pages = {177--187},

abstract = {In this study, bimetallic nanoparticles (BMNPs) with different mass ratios of Cu and Fe were evaluated. The influence of the morphology on the removal of pollutants was explored through theoretical and experimental studies, which revealed the best structure for removing arsenate (As(V)) in aqueous sys- tems. To evidence the surface characteristics and differences among BMNPs with different mass propor- tions of Fe and Cu, several characterization techniques were used. Microscopy techniques and molecular dynamics simulations were applied to determine the differences in morphology and structure. In addi- tion, X-ray diffraction (XRD) was used to determine the presence of various oxides. Finally, the magne- tization response was evaluated, revealing differences among the materials. Our cumulative data show that BMNPs with low amounts of Cu (Fe0.9Cu0.1) had a non-uniform core-shell structure with agglomerate-type chains of magnetite, whereas a Janus-like structure was observed in BMNPs with high amounts of Cu (Fe0.5Cu0.5). However, a non-uniform core-shell structure (Fe0.9Cu0.1) facilitated electron transfer among Fe, Cu and As, which increased the adsorption rate (k), capacity (qe) and intensity (n). The mechanism of As removal was also explored in a comparative study of the phase and morphology of BMNPs pre- and post-sorption.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{garcia_syndromic_2018,

title = {The syndromic deafness mutation G12R impairs fast and slow gating in Cx26 hemichannels.},

author = {Isaac E García and Felipe Villanelo and Gustavo F Contreras and Amaury Pupo and Bernardo I Pinto and Jorge E Contreras and Tomás Pérez-Acle and Osvaldo Alvarez and Ramon Latorre and Agustín D Martínez and Carlos González},

url = {http://www.ncbi.nlm.nih.gov/pubmed/29643172},

doi = {10.1085/jgp.201711782},

issn = {1540-7748},

year  = {2018},

date = {2018-01-01},

journal = {The Journal of general physiology},

pages = {jgp.201711782},

abstract = {Mutations in connexin 26 (Cx26) hemichannels can lead to syndromic deafness that affects the cochlea and skin. These mutations lead to gain-of-function hemichannel phenotypes by unknown molecular mechanisms. In this study, we investigate the biophysical properties of the syndromic mutant Cx26G12R (G12R). Unlike wild-type Cx26, G12R macroscopic hemichannel currents do not saturate upon depolarization, and deactivation is faster during hyperpolarization, suggesting that these channels have impaired fast and slow gating. Single G12R hemichannels show a large increase in open probability, and transitions to the subconductance state are rare and short-lived, demonstrating an inoperative fast gating mechanism. Molecular dynamics simulations indicate that G12R causes a displacement of the N terminus toward the cytoplasm, favoring an interaction between R12 in the N terminus and R99 in the intracellular loop. Disruption of this interaction recovers the fast and slow voltage-dependent gating mechanisms. These results suggest that the mechanisms of fast and slow gating in connexin hemichannels are coupled and provide a molecular mechanism for the gain-of-function phenotype displayed by the syndromic G12R mutation.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Mardones2018,

title = {The genome sequence of the soft-rot fungus Penicillium purpurogenum reveals a high gene dosage for lignocellulolytic enzymes},

author = {Wladimir Mardones and Alex Di Genova and Maria Paz Cortes and Dante Travisany and Alejandro Maass and Jaime Eyzaguirre},

url = {https://doi.org/10.1080/21501203.2017.1419995},

doi = {10.1080/21501203.2017.1419995},

year  = {2018},

date = {2018-01-01},

journal = {Mycology},

volume = {9},

number = {1},

pages = {59--69},

publisher = {Informa UK Limited},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RabanalLen2018,

title = {Aromaticity of [M3($mathrmmu$-X)3X6]0/2-(M = Re and Tc},

author = {Walter A Rabanal-Leon and Alejandro Vasquez-Espinal and Osvaldo Yanez and Ricardo Pino-Rios and Ramiro Arratia-Perez and Luis Alvarez-Thon and Juan J Torres-Vega and William Tiznado},

url = {https://doi.org/10.1002/ejic.201800339},

doi = {10.1002/ejic.201800339},

year  = {2018},

date = {2018-01-01},

journal = {European Journal of Inorganic Chemistry},

volume = {2018},

number = {28},

pages = {3312--3319},

publisher = {Wiley},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Sandoval2018,

title = {Turbulent flow dynamics and mass transport processes in a natural surface storage zone using field data and numerical simulations},

author = {Jorge Sandoval and Cristi á and Emmanuel Mignot and Luca Mao},

editor = {A Paquier and Rivi N è},

url = {https://doi.org/10.1051/e3sconf/20184005064},

doi = {10.1051/e3sconf/20184005064},

year  = {2018},

date = {2018-01-01},

journal = {E3S Web of Conferences},

volume = {40},

pages = {05064},

publisher = {EDP Sciences},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{mariotti-celis_antioxidant_2017,

title = {The Antioxidant and Safety Properties of Spent Coffee Ground Extracts Impacted by the Combined Hot Pressurized Liquid Extraction–Resin Purification Process},

author = {María Mariotti-Celis and Maximiliano Martínez-Cifuentes and Nils Huamán-Castilla and Mario Vargas-González and Franco Pedreschi and José Pérez-Correa},

url = {http://www.ncbi.nlm.nih.gov/pubmed/29271942 http://www.mdpi.com/1420-3049/23/1/21},

doi = {10.3390/molecules23010021},

issn = {1420-3049},

year  = {2017},

date = {2017-01-01},

journal = {Molecules},

volume = {23},

number = {1},

pages = {21},

abstract = {Hot pressurized liquid extraction has been used to obtain polyphenols; however, its operating conditions can generate hydroxymethylfurfural, a potential human carcinogen. The addition of ethanol can reduce process temperatures and retain extraction efficiencies, but the ethanol may reduce the recovery of polyphenols in the subsequent purification stage, affecting the antioxidant properties of the extracts. This study evaluates a combined hot pressurized liquid extraction-resin purification process to obtain polyphenol extracts from spent ground coffee reduced in hydroxymethylfurfural. A multifactorial design was developed to determine the combined effect of the extraction (ethanol content: 0-16% and temperature: 60-90 °C) and purification (ethanol: 60-80%) conditions on some chemical properties of the extracts. The highest recovery of polyphenols (∼8 mg GAE/g dry coffee solids) and reduction of hydroxymethylfurfural (95%) were obtained at 90 °C and 16% of ethanol during extraction and 80% of ethanol during purification. These operating conditions retained the antioxidant capacity of the crude extract between 60% and 88% depending on the determination method and recovered 90, 98, and 100% of 4-feruloylquinic acid, epicatechin, and 5-feruloylquinic acid, respectively after purification. The combined process allows differential polyphenols' recovery and enhances the safety of the extracts. Our computational chemistry results ruled out that the overall selectivity of the integrated process was correlated with the size of the polyphenols.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{JRS:JRS5274,

title = {Molecular dynamics characterization of silver colloidal interfaces for SERS applications. Gallic acid test},

author = {D Muñoz-Gacitúa and C Garrido and A Ruiz-Fernández and H Ahumada and M M Campos-Vallette and R Araya-Maturana and B E Weiss-López},

url = {http://dx.doi.org/10.1002/jrs.5274},

doi = {10.1002/jrs.5274},

issn = {1097-4555},

year  = {2017},

date = {2017-11-27},

journal = {Journal of Raman Spectroscopy},

pages = {n/a--n/a},

abstract = {One of the most useful applications of silver colloidal solutions is in surface-enhanced Raman spectroscopy (SERS), because the amplification factor of about 106 allows the vibrational study and detection of highly diluted species in aqueous environment, and more recently in early diagnosis of cancer and imaging. A useful colloid for SERS is that reported by Leopold and Lendl (Colloid 1). However, SERS response from anions or rich electron density molecules has been difficult to obtain in this colloid. Recently, a minor modification of the surface charge density (Colloid 2) allowed to observe reproducible SERS spectrum from gallate anion (GA−). In this work, the structure of both solid and solution interfaces were characterized using molecular dynamics. Experimental values of ζ-potentials were reproduced by simulations, and the chemical potential of GA− approaching both interfaces was calculated using “umbrella sampling” and the weighted histograms analisys methodology (WHAM). The calculated barrier to approach the interface of Colloid 1 is 2.8 kJmol−1 greater than in Colloid 2, and the stability of GA− with Colloid 2 at the minimum is 3.5 kJmol−1 more stable than with Colloid 1. Finally, the calculated average orientation of GA− adsorbed onto the colloidal surface is in excellent agreement with the experimental SERS observations.},

note = {jrs.5274},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ospina_electronic_2018,

title = {Electronic structure and STM images simulation of defects on hBN/ black-phosphorene heterostructures: A theoretical study},

author = {D A Ospina and E Cisternas and C A Duque and J D Correa},

url = {http://linkinghub.elsevier.com/retrieve/pii/S0039602817304867},

doi = {10.1016/j.susc.2017.11.015},

issn = {00396028},

year  = {2017},

date = {2017-11-18},

journal = {Surface Science},

volume = {669},

number = {October 2017},

pages = {95--102},

abstract = {By first principles calculations which include van der Waals interactions, we studied the electronic structure of hexagonal boron-nitride/black-phosphorene heterostructures (hBN/BP). In particular the role of several kind of defects on the electronic properties of black-phosphorene monolayer and hBN/BP heterostructure was analyzed. The defects under consideration were single and double vacancies, as well Stone-Wale type defects, all of them present in the phosphorene layer. In this way, we found that the electronic structure of the hBN/BP is modified according the type of defect that is introduced. As a remarkable feature, our results show occupied states at the Fermi Level introduced by a single vacancy in the energy gap of the hBN/BP heterostructure. Additionally, we performed simulations of scanning tunneling microscopy images. These simulations show that is possible to discriminate the kind of defect even when the black-phosphorene monolayer is part of the heterostructure hBN/BP. Our results may help to discriminate among several kind of defects during experimental characterization of these novel materials.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{DiGenova2017,

title = {FAST-SG: An alignment-free algorithm for hybrid assembly},

author = {Alex Di Genova and Gonzalo A Ruz and Marie-France Sagot and Alejandro Maass},

url = {https://doi.org/10.1101/209122},

doi = {10.1101/209122},

year  = {2017},

date = {2017-10-01},

publisher = {Cold Spring Harbor Laboratory},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RobinsonDuggon2017,

title = {Supramolecular Reversible On–Off Switch for Singlet Oxygen Using Cucurbit[n]uril Inclusion Complexes},

author = {Jos é and Francisco P é and Liliana Valverde-V á and Diego Cort é and Julio De R la Fuente and Germ á and Denis Fuentealba},

url = {https://doi.org/10.1021/acs.jpcc.7b07736},

doi = {10.1021/acs.jpcc.7b07736},

year  = {2017},

date = {2017-09-01},

journal = {The Journal of Physical Chemistry C},

volume = {121},

number = {39},

pages = {21782--21789},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Pinto2017,

title = {Structural, Electronic, and Thermodynamic Properties of the T and B Phases of Niobia: First-Principle Calculations},

author = {Mirele B Pinto and Antonio Lenito Soares and Andy Mella Orellana and H é and Heitor De A Abreu},

url = {https://doi.org/10.1021/acs.jpca.6b11383},

doi = {10.1021/acs.jpca.6b11383},

year  = {2017},

date = {2017-03-01},

journal = {The Journal of Physical Chemistry A},

volume = {121},

number = {12},

pages = {2399--2409},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{0004-637X-850-2-113,

title = {Stochastic Electron Acceleration by the Whistler Instability in a Growing Magnetic Field},

author = {Mario Riquelme and Alvaro Osorio and Eliot Quataert},

url = {http://stacks.iop.org/0004-637X/850/i=2/a=113},

year  = {2017},

date = {2017-01-01},

journal = {The Astrophysical Journal},

volume = {850},

number = {2},

pages = {113},

abstract = {We use 2D particle-in-cell simulations to study the effect of the saturated whistler instability on the viscous heating and nonthermal acceleration of electrons in a shearing, collisionless plasma with a growing magnetic field, ##IMG## [http://ej.iop.org/images/0004-637X/850/2/113/apjaa95baieqn1.gif] $boldsymbolB$ . In this setup, an electron pressure anisotropy with ##IMG## [http://ej.iop.org/images/0004-637X/850/2/113/apjaa95baieqn2.gif] $p_perp ,egt p_| | ,e$ naturally arises due to the adiabatic invariance of the electron magnetic moment ( ##IMG## [http://ej.iop.org/images/0004-637X/850/2/113/apjaa95baieqn3.gif] $p_| | ,e$ and ##IMG## [http://ej.iop.org/images/0004-637X/850/2/113/apjaa95baieqn4.gif] $p_perp ,e$ are the pressures parallel and perpendicular to ##IMG## [http://ej.iop.org/images/0004-637X/850/2/113/apjaa95baieqn5.gif] $boldsymbolB$ ). If the anisotropy is large enough, then the whistler instability arises, efficiently scattering the electrons and limiting ##IMG## [http://ej.iop.org/images/0004-637X/850/2/113/apjaa95baieqn6.gif] $rmDelta p_e$ ( ##IMG## [http://ej.iop.org/images/0004-637X/850/2/113/apjaa95baieqn7.gif] $equiv p_perp ,e-p_| | ,e$ ). In this context, ##IMG## [http://ej.iop.org/images/0004-637X/850/2/113/apjaa95baieqn8.gif] $rmDelta p_e$ taps into the plasma velocity shear, producing electron heating by the so-called anisotropic viscosity. In our simulations, we permanently drive the growth of ##IMG## [http://ej.iop.org/images/0004-637X/850/2/113/apjaa95baieqn9.gif] $| boldsymbolB| $ by externally imposing a plasma shear, allowing us to self-consistently capture the long-term, saturated whistler instability evolution. We find that besides the viscous heating, the scattering by whistler modes can stochastically accelerate electrons to nonthermal energies. This acceleration is most prominent when initially ##IMG## [http://ej.iop.org/images/0004-637X/850/2/113/apjaa95baieqn10.gif] $beta _esim 1$ , gradually decreasing its efficiency for larger values of ##IMG## [http://ej.iop.org/images/0004-637X/850/2/113/apjaa95baieqn11.gif] $beta _e$ ( ##IMG## [http://ej.iop.org/images/0004-637X/850/2/113/apjaa95baieqn12.gif] $equiv 8pi p_e/| boldsymbolB| ^2$ ). If initially ##IMG## [http://ej.iop.org/images/0004-637X/850/2/113/apjaa95baieqn13.gif] $beta _esim 1$ , then the final electron energy distribution can be approximately described by a thermal component, plus a power-law tail with a spectral index of ∼3.7. In these cases, the nonthermal tail accounts for ##IMG## [http://ej.iop.org/images/0004-637X/850/2/113/apjaa95baieqn14.gif] $sim 5 % $ of the electrons and for ##IMG## [http://ej.iop.org/images/0004-637X/850/2/113/apjaa95baieqn15.gif] $sim 15 % $ of their kinetic energy. We discuss the implications of our results for electron heating and acceleration in low-collisionality astrophysical environments, such as low-luminosity accretion flows.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{gil-costa_graph-based_2017,

title = {A graph-based cache for large-scale similarity search engines},

author = {Veronica Gil-Costa and Mauricio Marin and Carolina Bonacic and Roberto Solar},

url = {https://doi.org/10.1007/s11227-017-2207-3},

doi = {10.1007/s11227-017-2207-3},

issn = {15730484},

year  = {2017},

date = {2017-01-01},

journal = {Journal of Supercomputing},

volume = {74},

number = {5},

pages = {1--29},

abstract = {© 2017 Springer Science+Business Media, LLC, part of Springer Nature Large-scale similarity search engines are complex systems devised to process unstructured data like images and videos. These systems are deployed on clusters of distributed processors communicated through high-speed networks. To process a new query, a distance function is evaluated between the query and the objects stored in the database. This process relays on a metric space index distributed among the processors. In this paper, we propose a cache-based strategy devised to reduce the number of computations required to retrieve the top-k object results for user queries by using pre-computed information. Our proposal executes an approximate similarity search algorithm, which takes advantage of the links between objects stored in the cache memory. Those links form a graph of similarity among pre-computed queries. Compared to the previous methods in the literature, the proposed approach reduces the number of distance evaluations up to 60%.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{gutierrez-maldonado_accessing_2017,

title = {Accessing the structural and thermodynamic properties of ultra-thin layers of C32 adsorbed on a SiO 2 surface},

author = {Sebastian E Gutierrez-Maldonado and Jose Antonio Garate and Maria Jose Retamal and Marcelo A Cisternas and Ulrich G Volkmann and Tomas Perez-Acle},

url = {http://linkinghub.elsevier.com/retrieve/pii/S0009261417300878},

doi = {10.1016/j.cplett.2017.01.065},

issn = {00092614},

year  = {2017},

date = {2017-01-01},

journal = {Chemical Physics Letters},

volume = {674},

pages = {64--70},

abstract = {Medium-chain alkanes are important molecules with applications in biology and industry. Notably, their structural properties are scarcely understood. To assess structural and thermodynamic properties of dotriacontane (C32) molecules adsorbed on a SiO2 surface, we conducted all-atom molecular dynamics (MD) simulations. By analyzing potentials of mean force, order parameters and self-diffusion, we com- pared the stability and preferential orientation between ordered and disordered systems. Our data con- firm the presence of one parallel layer of C32 followed by a mixture of disordered C32 segments exhibiting no thermodynamic preference. This semi-ordered structural model shed light to the interac- tions between C32 and a SiO2 surface.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}