Publicaciones

@article{AvilaSalas2020,

title = {Effect of the Generation of PAMAM Dendrimers on the Stabilization of Gold Nanoparticles},

author = {Fabian Avila-Salas and Rafael I Gonzalez and Paulina L Rios and Ingrid Araya-Duran and Maria Belen Camarada},

url = {https://doi.org/10.1021/acs.jcim.0c00052},

doi = {10.1021/acs.jcim.0c00052},

year  = {2020},

date = {2020-01-01},

journal = {Journal of Chemical Information and Modeling},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Kamal2020,

title = {Hydrodynamic slip can align thin nanoplatelets in shear flow},

author = {Catherine Kamal and Simon Gravelle and Lorenzo Botto},

url = {https://doi.org/10.1038/s41467-020-15939-w},

doi = {10.1038/s41467-020-15939-w},

year  = {2020},

date = {2020-01-01},

journal = {Nature Communications},

volume = {11},

number = {1},

publisher = {Springer Science and Business Media LLC},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{OrmazbalToledo2020,

title = {Meisenheimer complexes as hidden intermediates in the aza-SNAr mechanism},

author = {Rodrigo Ormazabal-Toledo and Sebastian Richter and Andres Robles-Navarro and Boris Maulen and Ricardo A Matute and Sebastian Gallardo-Fuentes},

url = {https://doi.org/10.1039/d0ob00600a},

doi = {10.1039/d0ob00600a},

year  = {2020},

date = {2020-01-01},

journal = {Organic & Biomolecular Chemistry},

publisher = {Royal Society of Chemistry (RSC)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{2020,

title = {Comprehensive Characterization of Linalool-HP-$upbeta$-Cyclodextrin Inclusion Complexes},

author = {María Isabel Rodríguez-López and María Teresa Mercader-Ros and Carmen Lucas-Abellán and José Antonio Pellicer and Alfonso Pérez-Garrido and Horacio Pérez-Sánchez and María Josefa Yáñez-Gascón and José Antonio Gabaldón and Estrella Núñez-Delicado},

url = {https://doi.org/10.3390/molecules25215069},

doi = {10.3390/molecules25215069},

year  = {2020},

date = {2020-11-01},

volume = {25},

number = {21},

pages = {5069},

publisher = {MDPI AG},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{HuamnCastilla2020,

title = {Glycerol as Alternative Co-Solvent for Water Extraction of Polyphenols from Carmenere Pomace: Hot Pressurized Liquid Extraction and Computational Chemistry Calculations},

author = {Nils Leander Huaman-Castilla and Maria Salome Mariotti-Celis and Maximiliano Martinez-Cifuentes and Jose Ricardo Perez-Correa},

url = {https://doi.org/10.3390/biom10030474},

doi = {10.3390/biom10030474},

year  = {2020},

date = {2020-01-01},

journal = {Biomolecules},

volume = {10},

number = {3},

pages = {474},

publisher = {MDPI AG},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{2020b,

title = {Selective Binding of Cyclodextrins with Leflunomide and Its Pharmacologically Active Metabolite Teriflunomide},

author = {Irina Terekhova and Iliya Kritskiy and Mikhail Agafonov and Roman Kumeev and Carlos Martínez-Cortés and Horacio Pérez-Sánchez},

url = {https://doi.org/10.3390/ijms21239102},

doi = {10.3390/ijms21239102},

year  = {2020},

date = {2020-11-01},

volume = {21},

number = {23},

pages = {9102},

publisher = {MDPI AG},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Len2020,

title = {Strain-induced phase transition in CrI3 bilayers},

author = {A M Leon and J W Gonzalez and J Mejia-Lopez and Crasto F de Lima and Suarez E Morell},

url = {https://doi.org/10.1088/2053-1583/ab8268},

doi = {10.1088/2053-1583/ab8268},

year  = {2020},

date = {2020-01-01},

journal = {2D Materials},

volume = {7},

number = {3},

pages = {035008},

publisher = {IOP Publishing},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MedinaOrtiz2020,

title = {DMAKit: A user-friendly web platform for bringing state-of-the-art data analysis techniques to non-specific users},

author = {David Medina-Ortiz and Sebastian Contreras and Cristofer Quiroz and Juan A Asenjo and Alvaro Olivera-Nappa},

url = {https://doi.org/10.1016/j.is.2020.101557},

doi = {10.1016/j.is.2020.101557},

year  = {2020},

date = {2020-01-01},

journal = {Information Systems},

volume = {93},

pages = {101557},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{AlbertoRosGonzlez2020,

title = {Bismuth Doping of CdTe: The Effect of Spin-Orbit Coupling},

author = {Juan Alberto Rios-Gonzalez and Eduardo Menendez-Proupin and Juan Luis Pena},

url = {https://doi.org/10.1002/pssb.201900693},

doi = {10.1002/pssb.201900693},

year  = {2020},

date = {2020-01-01},

journal = {physica status solidi (b)},

publisher = {Wiley},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RamrezSarmiento2020,

title = {An Evolutionary Marker of the Ribokinase Superfamily Is Responsible for Zinc-Mediated Regulation of Human Pyridoxal Kinase},

author = {Cesar A Ramirez-Sarmiento and Felipe Engelberger and Victoria Guixe},

url = {https://doi.org/10.3390/catal10050555},

doi = {10.3390/catal10050555},

year  = {2020},

date = {2020-01-01},

journal = {Catalysts},

volume = {10},

number = {5},

pages = {555},

publisher = {MDPI AG},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Crdoba2020,

title = {A simple microswimmer model inspired by the general equation for nonequilibrium reversible–irreversible coupling},

author = {Andres Cordoba and Jay D Schieber and Tsutomu Indei},

url = {https://doi.org/10.1063/5.0003430},

doi = {10.1063/5.0003430},

year  = {2020},

date = {2020-01-01},

journal = {The Journal of Chemical Physics},

volume = {152},

number = {19},

pages = {194902},

publisher = {AIP Publishing},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Len2020b,

title = {Tsunami evacuation analysis in the urban built environment: a multi-scale perspective through two modeling approaches in Viña del Mar, Chile},

author = {Jorge Leon and Sebastian Castro and Cyril Mokrani and Alejandra Gubler},

url = {https://doi.org/10.1080/21664250.2020.1738073},

doi = {10.1080/21664250.2020.1738073},

year  = {2020},

date = {2020-01-01},

journal = {Coastal Engineering Journal},

pages = {1--16},

publisher = {Informa UK Limited},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{BorgesMartinez2020,

title = {Zn(II)-Porphyrin-Squaraine Dyads as Potential Components for Dye-Sensitized Solar Cells: A Quantum Chemical Study of Optical and Charge Transport Properties},

author = {Merlys Borges-Martinez and Nicolas Montenegro and Yoh Yamamoto and Tunna Baruah and Gloria Ines Cardenas-Jiron},

url = {https://doi.org/10.1021/acs.jpcc.0c02865},

doi = {10.1021/acs.jpcc.0c02865},

year  = {2020},

date = {2020-01-01},

journal = {The Journal of Physical Chemistry C},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Sez2020,

title = {Tuning the coercive field by controlling the magnetization reversal process in permalloy modulated nanowires},

author = {Guidobeth S á and Eduardo Cisternas and Pablo Diaz and Eugenio E Vogel and Juan Pablo Burr and Eduardo Saavedra and Juan Escrig},

url = {https://doi.org/10.1016/j.jmmm.2020.167045},

doi = {10.1016/j.jmmm.2020.167045},

year  = {2020},

date = {2020-01-01},

journal = {Journal of Magnetism and Magnetic Materials},

volume = {512},

pages = {167045},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{HidalgoSacoto2020,

title = {Magnon valley Hall effect in 

 CrI3 

 -based van der Waals heterostructures},

author = {R Hidalgo-Sacoto and R I Gonzalez and E E Vogel and S Allende and Jose D Mella and C Cardenas and Roberto E Troncoso and F Munoz},

url = {https://doi.org/10.1103/physrevb.101.205425},

doi = {10.1103/physrevb.101.205425},

year  = {2020},

date = {2020-01-01},

journal = {Physical Review B},

volume = {101},

number = {20},

publisher = {American Physical Society (APS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Gonzlez2020d,

title = {Synthesis and photophysical characterization of novel Ir(III) complexes with a dipyridophenazine analogue (ppdh) as ancillary ligand},

author = {Ivan Gonzalez and Josselyn Gomez and Mireya Santander-Nelli and Mirco Natali and Diego Cortes-Arriagada and Paulina Dreyse},

url = {https://doi.org/10.1016/j.poly.2020.114621},

doi = {10.1016/j.poly.2020.114621},

year  = {2020},

date = {2020-01-01},

journal = {Polyhedron},

pages = {114621},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{CastroAlvarez2020,

title = {High performance single-molecule magnets, Orbach or Raman relaxation suppression?},

author = {Alejandro Castro-Alvarez and Yolimar Gil and Leonel Llanos and Daniel Aravena},

url = {https://doi.org/10.1039/d0qi00487a},

doi = {10.1039/d0qi00487a},

year  = {2020},

date = {2020-01-01},

journal = {Inorganic Chemistry Frontiers},

publisher = {Royal Society of Chemistry (RSC)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Riaz2020,

title = {Do fragmentation and accretion affect the stellar initial mass function?},

author = {R Riaz and D R G Schleicher and S Vanaverbeke and R S Klessen},

url = {https://doi.org/10.1093/mnras/staa787},

doi = {10.1093/mnras/staa787},

year  = {2020},

date = {2020-01-01},

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

volume = {494},

number = {2},

pages = {1647--1657},

publisher = {Oxford University Press (OUP)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{CastroPalacio2020,

title = {Hollow Gold Nanoparticles Produced by Femtosecond Laser Irradiation},

author = {Juan Carlos Castro-Palacio and Konstantin Ladutenko and Alejandro Prada and Guillermo Gonzalez-Rubio and Pablo Diaz-Nunez and Andres Guerrero-Martinez and Pedro Fernandez de Cordoba and Jorge J Kohanoff and Jose Manuel Perlado and Ovidio Pena-Rodriguez and Antonio Rivera},

url = {https://doi.org/10.1021/acs.jpclett.0c01233},

doi = {10.1021/acs.jpclett.0c01233},

year  = {2020},

date = {2020-01-01},

journal = {The Journal of Physical Chemistry Letters},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Gonzlez2020e,

title = {Studies on the solvatochromic effect and NLO response in new symmetric bimetallic Rhenium compounds},

author = {Ivan Gonzalez and Diego Cortes-Arriagada and Paulina Dreyse and Luis Sanhueza and Irma Crivelli and Hoang Minh Ngo and Isabelle Ledoux-Rak and Alejandro Toro-Labbe and Jeronimo Maze and Barbara Loeb},

url = {https://doi.org/10.1016/j.poly.2020.114679},

doi = {10.1016/j.poly.2020.114679},

year  = {2020},

date = {2020-01-01},

journal = {Polyhedron},

pages = {114679},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{DIAZRODRIGUEZ2020,

title = {Highly porous tungsten for plasma facing applications in nuclear fusion power plants: a computational analysis of hollow nanoparticles},

author = {PABLO DIAZ-RODRIGUEZ and Francisco Munoz and Jose Rogan and Ignacio Martin-Bragado and Jose Manuel Perlado and Ovidio Pena Y Rodriguez and Antonio Rivera and Felipe Valencia},

url = {https://doi.org/10.1088/1741-4326/aba092},

doi = {10.1088/1741-4326/aba092},

year  = {2020},

date = {2020-01-01},

journal = {Nuclear Fusion},

publisher = {IOP Publishing},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Bordn2020,

title = {The gender gap in college major choice in Chile},

author = {Paola Bordon and Catalina Canals and Alejandra Mizala},

url = {https://doi.org/10.1016/j.econedurev.2020.102011},

doi = {10.1016/j.econedurev.2020.102011},

year  = {2020},

date = {2020-01-01},

journal = {Economics of Education Review},

volume = {77},

pages = {102011},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Castillo2020b,

title = {Structure and Properties of (CH3NH3)3Tl2Cl9: A Thallium-Based Hybrid Perovskite-Like Compound},

author = {Rodrigo Castillo and Jonathan Cisterna and Ivan Brito and Sergio Conejeros and Jaime Llanos},

url = {https://doi.org/10.1021/acs.inorgchem.0c01321},

doi = {10.1021/acs.inorgchem.0c01321},

year  = {2020},

date = {2020-01-01},

journal = {Inorganic Chemistry},

volume = {59},

number = {14},

pages = {9471--9475},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Flores2020,

title = {Design, Synthesis and Biological Evaluation of Ferrocenyl Thiazole and Thiazolo[5, 4-d]thiazole Catechols as Inhibitors of 5-hLOX and as Antibacterials against Staphylococcus aureus. Structural Relationship and Computational Studies},

author = {Erick Flores and Michelle Munoz-Osses and Claudia Torrent and Yesseny Vasquez-Martinez and Alejandra Gomez and Marcelo Cortez-San Martin and Andres Vega and Angel A Marti and Fernando Godoy and Carolina Mascayano},

url = {https://doi.org/10.1021/acs.organomet.0c00284},

doi = {10.1021/acs.organomet.0c00284},

year  = {2020},

date = {2020-01-01},

journal = {Organometallics},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MejaCorts2020,

title = {Localized vortex beams in anisotropic Lieb lattices},

author = {Cristian Mejia-Cortes and Jorge Castillo-Barake and Mario I Molina},

url = {https://doi.org/10.1364/ol.397222},

doi = {10.1364/ol.397222},

year  = {2020},

date = {2020-01-01},

journal = {Optics Letters},

volume = {45},

number = {13},

pages = {3569},

publisher = {The Optical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PerezSanchez2020,

title = {DIA-DB: A Database and Web Server for the Prediction of Diabetes Drugs},

author = {Horacio Perez-Sanchez and Helena den-Haan and Jorge Pena-Garcia and Jesus Lozano-Sanchez and Maria Encarnacion Martinez Moreno and Antonia Sanchez-Perez and Andres Muooz and Pedro Ruiz-Espinosa and Andreia S P Pereira and Antigoni Katsikoudi and Jose Antonio Gabaldon Hernandez and Ivana Stojanovic and Antonio Segura-Carretero and Andreas Tzakos},

url = {https://doi.org/10.1021/acs.jcim.0c00107},

doi = {10.1021/acs.jcim.0c00107},

year  = {2020},

date = {2020-01-01},

journal = {Journal of Chemical Information and Modeling},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Gazzari2020b,

title = {Theoretical Description of the Physical/chemical Contributions Determining the Stability of Transition-Metal Doped Phosphorene Nanosheets},

author = {Sasha Gazzari and Kerry Wrighton-Araneda and Diego Cortes-Arriagada},

url = {https://doi.org/10.26434/chemrxiv.12686012.v1},

doi = {10.26434/chemrxiv.12686012.v1},

year  = {2020},

date = {2020-01-01},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Amigo2020,

title = {Shear transformation zones structure characterization in Cu50Zr50 metallic glasses under tensile test},

author = {Nicolas Amigo and Felipe Urbina and Felipe Valencia},

url = {https://doi.org/10.1016/j.commatsci.2020.109941},

doi = {10.1016/j.commatsci.2020.109941},

year  = {2020},

date = {2020-01-01},

journal = {Computational Materials Science},

volume = {184},

pages = {109941},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{lusarczyk2020,

title = {Norditerpenoids with Selective Anti-Cholinesterase Activity from the Roots of Perovskia atriplicifolia Benth.},

author = {Sylwester Slusarczyk and Sezer Senol F Deniz and Renata Abel and Lukasz Pecio and Horacio Perez-Sanchez and Jose P Ceron-Carrasco and Helena den-Haan and Priyanka Banerjee and Robert Preissner and Edward Krzyzak and Wieslaw Oleszek and Ilkay E Orhan and Adam Matkowski},

url = {https://doi.org/10.3390/ijms21124475},

doi = {10.3390/ijms21124475},

year  = {2020},

date = {2020-01-01},

journal = {International Journal of Molecular Sciences},

volume = {21},

number = {12},

pages = {4475},

publisher = {MDPI AG},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ISI:000492034800004,

title = {A column generation approach to multiscale capacity planning for 

 power-intensive process networks},

author = {Angela Flores-Quiroz and Jose M Pinto and Qi Zhang},

doi = {10.1007/s11081-019-09435-4},

issn = {1389-4420},

year  = {2019},

date = {2019-12-01},

journal = {OPTIMIZATION AND ENGINEERING},

volume = {20},

number = {4, SI},

pages = {1001-1027},

abstract = {Due to the high volatility in electricity prices, power-intensive 

 industrial plants often have to frequently shift load in order to remain 

 cost-competitive. Capacity planning is required for assessing the value 

 of additional operational flexibility and planning for expected changes 

 in product demand. Here, the main challenge lies in the simultaneous 

 consideration of long-term capacity planning and short-term operational 

 decisions. In this work, we extend the multiscale model proposed by 

 Mitra et al. (Comput Chem Eng 65:89-101, 2014a) to a formulation that 

 applies a general process network representation and incorporates 

 inventory handling across seasons. We propose a column generation 

 approach to solve large instances of the resulting mixed-integer linear 

 program (MILP). The algorithm decomposes the original problem into 

 multiple MILP subproblems, while the restricted master problem is an 

 integer program. Computational experiments demonstrate the effectiveness 

 of the column generation algorithm, which clearly outperforms the 

 full-space model, especially with increasing number of years in the 

 planning horizon. Also, the results show that the master problem tends 

 to yield integer solutions within the required optimality gap due to its 

 strong linear programming relaxation, such that no further branching is 

 required. Moreover, the proposed approach is applied to perform capacity 

 planning for a real-world industrial air separation plant.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ISI:000496150500007,

title = {In search of the most active MN4 catalyst for the oxygen reduction 

 reaction. The case of perfluorinated Fe phthalocyanine},

author = {Gabriel Abarca and Marco Viera and Carolina Aliaga and Jose F Marco and Walter Orellana and Jose H Zagal and Federico Tasca},

doi = {10.1039/c9ta09125d},

issn = {2050-7488},

year  = {2019},

date = {2019-11-01},

journal = {JOURNAL OF MATERIALS CHEMISTRY A},

volume = {7},

number = {43},

pages = {24776-24783},

abstract = {Iron macrocyclic complexes (MN4) are promising catalysts for replacing 

 platinum (the industrial standard) in electrocatalysis. In particular, 

 FeN4 complexes have shown lower overpotential than Pt for the oxygen 

 reduction reaction (ORR) in alkaline media. To predict the 

 electrochemical activity of metal electrodes and molecular catalysts 

 towards the ORR, reactivity descriptors with typical volcano correlation 

 have been demonstrated. The most important are M-O-2 binding energy and 

 M(n)+/M(n-1)+ redox potentials for the complexes. We studied a new Fe 

 complex, which possesses powerful electron-withdrawing fluorine residues 

 at the periphery of the phthalocyanine ring. Fe 

 hexadecafluorophthalocyanine (16(F)FePc) was characterized by electron 

 paramagnetic resonance (EPR), and X-ray photoelectron spectroscopy (XPS) 

 in the presence and in absence of O-2. Experimental and calculated 

 O-2-Fe binding energies, as well as electrochemical characterization 

 confirms the excellent activity of this complex for the ORR placing this 

 complex at the top of the MN4 volcano correlation.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ISI:000499868900001,

title = {The Role of Gas Fragmentation During the Formation of Supermassive Black 

 Holes},

author = {Matias Suazo and Joaquin Prieto and Andres Escala and Dominik Schleicher},

doi = {10.3847/1538-4357/ab45eb},

issn = {0004-637X},

year  = {2019},

date = {2019-11-01},

journal = {ASTROPHYSICAL JOURNAL},

volume = {885},

number = {2},

abstract = {We perform cosmological hydrodynamic simulations to study the effect of 

 gas fragmentation on the formation of supermassive black hole seeds in 

 the context of Direct Collapse. Our setup considers different UV 

 background intensities, host halo spins, and halo merger histories. We observe that our low-spin halos are consistent with the Direct Collapse model when they are irradiated by a UV background of J(21) = 10,000. In 

 these cases, a single massive object ?10(5) M is formed in the center of the halo. On the other hand, in our simulations irradiated by a UV background of J(21) = 10, we see fragmentation and the formation of 

 various less massive seeds. These fragments have masses of 10(3)?10(4) 

 M. These values are still significant if we consider the potential 

 mergers between them and the fact that these minor objects are formed 

 earlier in cosmic time compared to the massive single seeds. Moreover, 

 in one of our simulations, we observe gas fragmentation even in the 

 presence of a strong UV intensity. This structure arises in a dark 

 matter halo that forms after various merger episodes, becoming the 

 structure with the highest spin value. The final black hole seed mass is 

 ?10(5) M for this run. From these results, we conclude that 

 fragmentation produces less massive objects; however, they are still 

 prone to merge. In simulations that form many fragments, they all 

 approach the most massive one as the simulations evolve. We see no 

 uniqueness in the strength of the UV intensity value required to form a 

 DCBH since it depends on other factors like the system dynamics in our 

 cases.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ISI:000501529700019,

title = {Evaluation of the Anti-Diabetic Activity of Some Common Herbs and 

 Spices: Providing New Insights with Inverse Virtual Screening},

author = {Andreia S P Pereira and Antonio J Banegas-Luna and Jorge Pena-Garcia and Horacio Perez-Sanchez and Zeno Apostolides},

doi = {10.3390/molecules24224030},

year  = {2019},

date = {2019-11-01},

journal = {MOLECULES},

volume = {24},

number = {22},

abstract = {Culinary herbs and spices are widely used as a traditional medicine in 

 the treatment of diabetes and its complications, and there are several 

 scientific studies in the literature supporting the use of these 

 medicinal plants. However, there is often a lack of knowledge on the 

 bioactive compounds of these herbs and spices and their mechanisms of 

 action. The aim of this study was to use inverse virtual screening to 

 provide insights into the bioactive compounds of common herbs and 

 spices, and their potential molecular mechanisms of action in the 

 treatment of diabetes. In this study, a library of over 2300 compounds 

 derived from 30 common herbs and spices were screened in silico with the 

 DIA-DB web server against 18 known diabetes drug targets. Over 900 

 compounds from the herbs and spices library were observed to have 

 potential anti-diabetic activity and liquorice, hops, fennel, rosemary, 

 and fenugreek were observed to be particularly enriched with potential 

 anti-diabetic compounds. A large percentage of the compounds were 

 observed to be potential polypharmacological agents regulating three or 

 more anti-diabetic drug targets and included compounds such as achillin 

 B from yarrow, asparasaponin I from fenugreek, bisdemethoxycurcumin from 

 turmeric, carlinoside from lemongrass, cinnamtannin B1 from cinnamon, 

 crocin from saffron and glabridin from liquorice. The major targets 

 identified for the herbs and spices compounds were dipeptidyl 

 peptidase-4 (DPP4), intestinal maltase-glucoamylase (MGAM), liver 

 receptor homolog-1 (NR5A2), pancreatic alpha-amylase (AM2A), peroxisome 

 proliferator-activated receptor alpha (PPARA), protein tyrosine 

 phosphatase non-receptor type 9 (PTPN9), and retinol binding protein-4 

 (RBP4) with over 250 compounds observed to be potential inhibitors of 

 these particular protein targets. Only bay leaves, liquorice and thyme 

 were found to contain compounds that could potentially regulate all 18 

 protein targets followed by black pepper, cumin, dill, hops and marjoram 

 with 17 protein targets. In most cases more than one compound within a 

 given plant could potentially regulate a particular protein target. It 

 was observed that through this multi-compound-multi target regulation of 

 these specific protein targets that the major anti-diabetic effects of 

 reduced hyperglycemia and hyperlipidemia of the herbs and spices could 

 be explained. The results of this study, taken together with the known 

 scientific literature, indicated that the anti-diabetic potential of 

 common culinary herbs and spices was the result of the collective action 

 of more than one bioactive compound regulating and restoring several 

 dysregulated and interconnected diabetic biological processes.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{González2019b,

title = {A hybrid deterministic and stochastic approach for tsunami hazard assessment in Iquique, Chile},

author = {Juan González and Gabriel González and Rafael Aránguiz and Diego Melgar and Natalia Zamora and Mahesh N Shrivastava and Ranjit Das and Patricio A Catalán and Rodrigo Cienfuegos},

url = {https://doi.org/10.1007/s11069-019-03809-8},

doi = {10.1007/s11069-019-03809-8},

issn = {1573-0840},

year  = {2019},

date = {2019-10-08},

journal = {Natural Hazards},

abstract = {The southern Peru and northern Chile coastal region is an active subduction zone that contains one of the most significant seismic gaps in the eastern Pacific basin 24S. Although the gap was partially filled by the 2014 Mw 8.1 Iquique earthquake, there is still a high seismogenic potential to release a Mw9 earthquake in the near future; therefore, all the near-field coastal cities in the region face a latent tsunami threat. In this article, we propose a hybrid deterministic--stochastic multi-scenario approach to assess the current tsunami hazard level in the city of Iquique, an important commercial and industrial center of northern Chile that is home to 184,000 inhabitants. In our approach, we defined 400 stochastic, 10 deterministic and 10 homogeneous tsunamigenic earthquake scenarios, covering the entire area of the seismic gap. Based on the regional distribution of gravity anomalies and published interseismic coupling distributions, we interpreted the occurrence of four major asperities in the subduction interface of the seismic gap. The asperity pattern was used to construct a group of deterministic slip-deficit earthquake sources with seismic magnitudes ranging between Mw 8.4 and Mw 8.9. Additionally, we constructed 10 homogeneous slip scenarios to generate an inundation baseline for the tsunami hazard. Subsequently, following a stochastic scheme, we implemented a Karhunen--Loéve expansion to generate 400 stochastic earthquake scenarios within the same magnitude range as the deterministic slip-deficit sources. All sources were used as earthquake scenarios to simulate the tsunami propagation and inundation by means of a non-hydrostatic model (Neowave 2D) with a classical nesting scheme for the city of Iquique. We obtained high-resolution data for flow depth, coastal surface currents and sea level elevation. The results suggest that the peak slip location and shelf resonance play an important role in the calculated coastal flow depths. The analysis of the entire set of simulated stochastic earthquake scenarios indicates that the worst-case scenario for Iquique is a Mw 8.9 earthquake. This scenario presented a tsunami arrival time of 12 min, which is critical for the evacuation process. In addition, the maximum wave height and tsunami flow depth were found to be 10 m and 24 m, respectively. The observed coastal resonance processes exhibit at least three destructive tsunami wave trains. Based on historical and instrumental catalog statistics, the recurrence time of the credible worst-case earthquake scenario for Iquique (Mw 8.9) is 395 years, with a probability of occurrence of 11.86% in the next 50 years.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ISI:000489678700032,

title = {Electron Localization Function in Excited States: The Case of the 

 Ultrafast Proton Transfer of the Salicylidene Methylamine},

author = {Boris Maulen and Andrea Echeverri and Tatiana Gomez and Patricio Fuentealba and Carlos Cardenas},

doi = {10.1021/acs.jctc.9b00691},

issn = {1549-9618},

year  = {2019},

date = {2019-10-01},

journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},

volume = {15},

number = {10},

pages = {5532-5542},

abstract = {The physical characterization of the chemical bond in the ground state 

 has been a central theme to theoretical chemistry. Among many 

 techniques, quantum chemical topology (QCT) has emerged as a robust 

 technique to understand the features of the chemical bond and electron 

 organization within molecules. One consolidate tool within QCT is the 

 topological analysis of the electron localization function (ELF). Most 

 research on ELF and chemical bond has focused either on singlet ground 

 states or the first excited triplet. However, most photochemical 

 reactions and photophysical processes occur in excited states with the 

 same spin-symmetry as the ground state. In this work, we develop a 

 proposal on how to compute the ELF in excited states of any symmetry 

 within linear-response time-dependent density functional theory. Then, 

 we study the evolution of the chemical bonds in the ground- and 

 excited-state intramolecular proton transfer (ESIPT) of a prototypal 

 Schiff base (the salicylidene methylamine). We found that the 

 topological analysis of the ELF along reaction paths explains the 

 presence of a barrier for the proton transfer in the ground state and 

 the absence of it in the excited state. Briefly, in the ground state, 

 the cleavage of the O-H bond results in a structure with high 

 electrostatic potential energy due to an excess of electron lone-pairs 

 (3) in the oxygen atom, which explains the barrier. In the excited 

 state, the electronic transition promotes an enhancement of the basicity 

 of nitrogen by allocating three nonbonding electrons in the basin of its 

 lone-pair. This excess of electrons in the N exerts an electrostatic 

 attraction of the proton, which we suggest as the primary driven-force 

 of the barrierless reaction. Because in excited states the molecule can 

 develop more vibrational kinetic energy than in the ground state, we 

 performed an ab initio molecular dynamics of the proton transfer in the 

 excited state and corroborate that our conclusions on the topology of 

 the ELF do not change due to dynamic effects.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ISI:000490151100014,

title = {Fine Mapping Using Whole-Genome Sequencing Confirms Anti-Mullerian 

 Hormone as a Major Gene for Sex Determination in Farmed Nile Tilapia 

 (Oreochromis niloticus L.)},

author = {Giovanna Caceres and Maria E Lopez and Maria I Cadiz and Grazyella M Yoshida and Ana Jedlicki and Ricardo Palma-Vejares and Dante Travisany and Diego Diaz-Dominguez and Alejandro Maass and Jean P Lhorente and Jose Soto and Diego Salas and Jose M Yanez},

doi = {10.1534/g3.119.400297},

issn = {2160-1836},

year  = {2019},

date = {2019-10-01},

journal = {G3-GENES GENOMES GENETICS},

volume = {9},

number = {10},

pages = {3213-3223},

abstract = {Nile tilapia (Oreochromis niloticus) is one of the most cultivated and 

 economically important species in world aquaculture. Intensive 

 production promotes the use of monosex animals, due to an important 

 dimorphism that favors male growth. Currently, the main mechanism to 

 obtain all-male populations is the use of hormones in feeding during 

 larval and fry phases. Identifying genomic regions associated with sex 

 determination in Nile tilapia is a research topic of great interest. The 

 objective of this study was to identify genomic variants associated with 

 sex determination in three commercial populations of Nile tilapia. 

 Whole-genome sequencing of 326 individuals was performed, and a total of 

 2.4 million high-quality bi-allelic single nucleotide polymorphisms 

 (SNPs) were identified after quality control. A genome-wide association study (GWAS) was conducted to identify markers associated with the binary sex trait (males = 1; females = 0). A mixed logistic regression 

 GWAS model was fitted and a genome-wide significant signal comprising 36 

 SNPs, spanning a genomic region of 536 kb in chromosome 23 was 

 identified. Ten out of these 36 genetic variants intercept the 

 anti-Mullerian (Amh) hormone gene. Other significant SNPs were located 

 in the neighboring Amh gene region. This gene has been strongly 

 associated with sex determination in several vertebrate species, playing 

 an essential role in the differentiation of male and female reproductive 

 tissue in early stages of development. This finding provides useful 

 information to better understand the genetic mechanisms underlying sex 

 determination in Nile tilapia.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ISI:000492803300013,

title = {Water Flow in Silica Nanopores Coated by Carbon Nanotubes from a Wetting 

 Translucency Perspective},

author = {Enrique Wagemann and Jens H Walther and Eduardo R Cruz-Chu and Harvey A Zambrano},

doi = {10.1021/acs.jpcc.9b05294},

issn = {1932-7447},

year  = {2019},

date = {2019-10-01},

journal = {JOURNAL OF PHYSICAL CHEMISTRY C},

volume = {123},

number = {42},

pages = {25635-25642},

abstract = {Nearly frictionless water transport makes carbon nanotubes promising 

 materials for use as conduits in nanofluidic applications. Here, we 

 conduct molecular dynamics simulations of water flow within amorphous 

 silica nanopores coated by a (39,39) single-walled carbon nanotube 

 (SWCNT). Our atomistic models describe the interaction between water and 

 pore walls based on two possible scenarios, translucency and opacity to 

 wetting of a SWCNT. Simulation results indicate that the SWCNT coating 

 enhances water flow through silica pores ca. 10 times compared to 

 predictions from the classical Hagen-Poiseuille relation. By varying the 

 strength of the water-pore interaction, we study the relationship 

 between surface wettability and hydrodynamic slippage. We observe an 

 increase in the slip length for higher values of water contact angle. 

 Moreover, cases with SWCNT opacity and translucency to wetting display a 

 substantial difference in the computed slippage, showing that the water 

 contact angle is not the only factor that determines the slip boundary 

 condition under nanoconfinement. We attribute this disparity to the 

 corrugation of the potential energy landscape at the inner pore wall. 

 The present study provides a theoretical framework for the use of carbon 

 nanotube-based coatings in designing more efficient nanofluidic 

 conduits.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ISI:000488613700125,

title = {The Impact of Temperature and Ethanol Concentration on the Global 

 Recovery of Specific Polyphenols in an Integrated HPLE/RP Process on 

 Carmenere Pomace Extracts},

author = {Nils Leander Huaman-Castilla and Maximiliano Martinez-Cifuentes and Conrado Camilo and Franco Pedreschi and Maria Mariotti-Celis and Jose Ricardo Perez-Correa},

doi = {10.3390/molecules24173145},

year  = {2019},

date = {2019-09-01},

journal = {MOLECULES},

volume = {24},

number = {17},

abstract = {Sequential extraction and purification stages are required to obtain 

 extracts rich in specific polyphenols. However, both separation 

 processes are often optimized independently and the effect of the 

 integrated process on the global recovery of polyphenols has not been 

 fully elucidated yet. We assessed the impact of hot-pressurized liquid 

 extraction (HPLE) conditions (temperature: 90-150 degrees C; ethanol 

 concentration: 15%-50%) on the global recovery of specific phenolic 

 acids, flavanols, flavonols and stilbenes from Carmenere grape pomace in 

 an integrated HPLE/resin purification (RP) process. HPLE of phenolic 

 acids, flavanols and stilbenes were favored when temperature and ethanol 

 concentration increased, except for chlorogenic acid which showed an 

 increment of its Gibbs free energy of solvation at higher ethanol 

 contents. Ethanol concentration significantly impacted the global yield 

 of the integrated HPLE/RP process. The lower the ethanol content of the 

 HPLE extracts, the higher the recovery of phenolic acids, flavanols and 

 stilbenes after RP, except for flavonols which present more polar 

 functional groups. The best specific recovery conditions were 150 

 degrees C and ethanol concentrations of 15%, 32.5% and 50% for 

 phenolic acids, flavanols and stilbenes, and flavonols, respectively. At 

 150 degrees C and 32.5% of ethanol, the extracts presented the highest 

 total polyphenol content and antioxidant capacity. The integrated 

 HPLE/RP process allows a selective separation of specific polyphenols 

 and eliminates the interfering compounds, ensuring the safety of the 

 extracts at all evaluated conditions.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Wrighton-Araneda2019,

title = {Interaction of H2O with (CuS)n, (Cu2S)n, and (ZnS)n small clusters (nthinspace=thinspace1--4, 6): relation to the aggregation characteristics of metal sulfides at aqueous solutions},

author = {Kerry Wrighton-Araneda and René Ruby-Figueroa and Humberto Estay and Diego Cortés-Arriagada},

url = {https://doi.org/10.1007/s00894-019-4161-x},

doi = {10.1007/s00894-019-4161-x},

issn = {0948-5023},

year  = {2019},

date = {2019-08-31},

journal = {Journal of Molecular Modeling},

volume = {25},

number = {9},

pages = {291},

abstract = {The interaction of H2O onto small CuS, Cu2S, and ZnS clusters was theoretically studied by Density Functional Theory computations to get insights into the aggregation characteristics of metal sulfides at aqueous solutions. The results show the charge-controlled interactions with polarized solvent molecules are favored on the ZnS clusters compared with CuS and Cu2S clusters. Moreover, the chemical adsorption of H2O molecules is energetically favored onto ZnS clusters with higher interaction energies of up to 35.4 kcal/mol compared with CuS and Cu2S clusters (up to 31.3 kcal/mol), where the stability of H2O adsorption decreases as the size of the clusters increases. However, thermochemical analysis shows that the adsorption of H2O on copper sulfides is not a spontaneous process at room temperature. Additionally, the electrostatic energy of H2O onto the Cu2S and CuS clusters is lower than that associated with the H2O--H2O interactions, suggesting that copper precipitates prefer to bind between them at early stages of the precipitation process due to an unfavorable solvent-solute interaction. Dispersion forces play a relative key role in the interaction of water on copper sulfides, while for zinc sulfide clusters, the adsorption energy is slightly influenced by dispersion contributions. Accordingly, the aggregation of zinc sulfides in a water environment is expected to be lower compared with copper sulfides, and where the aggregation characteristics are not determined by the binding energy of the sulfides, but of the ability to interact with the solvent molecules. These statements were confirmed by experimental optical microscopy analysis and settling tests during precipitation processes in water. Therefore, this work allows proposing a simple strategy to study the aggregation characteristics of metal sulfides, which turns useful for use in hydrometallurgical applications.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MejaCorts2019,

title = {Nonlinear optical lattices with a void impurity},

author = {Cristian Mejia-Cortes and J C Cardona and Andrey A Sukhorukov and Mario I Molina},

url = {https://doi.org/10.1103/physreve.100.042214},

doi = {10.1103/physreve.100.042214},

year  = {2019},

date = {2019-01-01},

journal = {Physical Review E},

volume = {100},

number = {4},

publisher = {American Physical Society (APS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Bozkurt2019,

title = {Dynamical downscaling over the complex terrain of southwest South America: present climate conditions and added value analysis},

author = {Deniz Bozkurt and Maisa Rojas and Juan Pablo Boisier and Roberto Rondanelli and René Garreaud and Laura Gallardo},

url = {https://doi.org/10.1007/s00382-019-04959-y},

doi = {10.1007/s00382-019-04959-y},

issn = {1432-0894},

year  = {2019},

date = {2019-08-30},

journal = {Climate Dynamics},

abstract = {This study evaluates hindcast simulations performed with a regional climate model (RCM, RegCM4) driven by reanalysis data (ERA-Interim) over the Pacific coast and Andes Cordillera of extratropical South America. A nested domain configuration at (0.44^circ 0.44∘sim∼50 km) and (0.09^circ 0.09∘sim∼10 km) spatial resolutions is used for the simulations. RegCM4 is also driven by a global climate model (GCM, MPI-ESM-MR) on the same domain configuration to asses the added values for temperature and precipitation (historical simulations). Overall, both 10 km hindcast and historical simulation results are promising and exhibit a better representation of near-surface air temperature and precipitation variability compared to the 50 km simulations. High-resolution simulations suppress an overestimation of precipitation over the Andes Cordillera of northern Chile found with the 50 km simulations. The simulated daily temperature and precipitation extreme indices from 10 km hindcast simulation show a closer estimation of the observed fields. A persistent warm bias (sim +,4,circ hbox ∼+4∘C) over the Atacama Desert in 10 km hindcast simulation reveals the complexity in representing land surface and radiative processes over the desert. Difficulties in capturing the temperature trend in northern Chile are notable for both hindcast simulations. Both resolutions exhibit added values for temperature and precipitation over large parts of Chile, in particular, the 10 km resolves the coastal-valley Andes transitions over central Chile. Our results highlight that resolutions coarser than 50 km (e.g., GCMs and reanalysis) miss important climate gradients imposed by complex topography. Given that the highest spatial resolution of the current regional simulations over the South America is about 50 km, higher resolutions are important to improve our understanding of the dynamical processes that determine climate over complex terrain and extreme environments.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Herath2019,

title = {PyProcar: A Python library for electronic structure pre/post-processing},

author = {Uthpala Herath and Pedram Tavadze and Xu He and Eric Bousquet and Sobhit Singh and Francisco Muñoz and Aldo H Romero},

url = {http://arxiv.org/abs/1906.11387},

year  = {2019},

date = {2019-06-01},

journal = {arXiv},

abstract = {The PyProcar Python package plots the band structure and the Fermi surface as a function of site and/or s,p,d,f - projected wavefunctions obtained for each k-point in the Brillouin zone and band in an electronic structure calculation. This can be performed on top of any electronic structure code, as long as the band and projection information is written in the PROCAR format, as done by the VASP and ABINIT codes. PyProcar can be easily modified to read other formats as well. This package is particularly suitable for understanding atomic effects into the band structure, Fermi surface, spin texture, etc. PyProcar can be conveniently used in a command line mode, where each one of the parameters define a plot property. In the case of Fermi-surfaces, the package is able to plot the surface with colors depending on other properties such as the electron velocity or spin projection. The mesh used to calculate the property does not need to be the same as the one used to obtain the Fermi surface. A file with a specific property evaluated for each k-point in a k-mesh and for each band can be used to project other properties such as electron-phonon mean path, Fermi velocity, electron effective mass, etc. Another existing feature refers to the band unfolding of supercell calculations into predefined unit cells.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Navarrete2019,

title = {Magneto-hydrodynamical origin of eclipsing time variations in post-common-envelope binaries for solar mass secondaries},

author = {Felipe H Navarrete and Dominik R G Schleicher and Petri J Kapyla and Jennifer Schober and Marcel Volschow and Ronald E Mennickent},

url = {https://doi.org/10.1093/mnras/stz3065},

doi = {10.1093/mnras/stz3065},

year  = {2019},

date = {2019-01-01},

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

publisher = {Oxford University Press (OUP)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Bossy2019,

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

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

url = {https://doi.org/10.1007/s00285-019-01326-7},

doi = {10.1007/s00285-019-01326-7},

issn = {1432-1416},

year  = {2019},

date = {2019-05-01},

journal = {Journal of Mathematical Biology},

volume = {78},

number = {6},

pages = {1771--1820},

abstract = {In this work we are interested in a mathematical model of the 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 uniformly 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, we prove that if the random initial condition is exchangeable, on every bounded time interval the propagation of chaos property for this system holds (regardless of the interaction intensities). Combining these results, we deduce that the nonlinear McKean--Vlasov equation describing an infinite network of such neurons concentrates, as time goes to infinity, around the dynamics of a single Hodgkin--Huxley neuron with chemical neurotransmitter channels. Our results are illustrated and complemented with numerical simulations.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Schmidt_2019,

title = {Contribution of digluons to charmonia production},

author = {Iván Schmidt and Marat Siddikov},

url = {https://doi.org/10.1088%2F1361-6471%2Fab09ab},

doi = {10.1088/1361-6471/ab09ab},

year  = {2019},

date = {2019-04-01},

journal = {Journal of Physics G: Nuclear and Particle Physics},

volume = {46},

number = {6},

pages = {065002},

publisher = {IOP Publishing},

abstract = {In this paper we study the contribution of the double parton distributions of gluons to charmonium production. Despite being suppressed in the heavy quark mass limit, numerically, this contribution gives a sizeable correction to the leading order k 

T factorization result in LHC kinematics due to the enhancement of gluonic densities in the small Bjorken x 

B limit, and thus presents a complementary mechanism of charmonia production in this kinematics.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Lee-Estevez2019,

title = {Complete mitochondrial genome sequence of Patagonian blenny, Eleginops maclovinus (Perciformes: Eleginopidae) with phylogenetic consideration},

author = {Manuel Lee-Estevez and Giovanni Larama and Elías Figueroa and Patricio Ulloa-Rodríguez and Rommy Díaz and Iván Valdebenito and Jorge G Farías},

url = {https://doi.org/10.1007/s12686-017-0954-3},

doi = {10.1007/s12686-017-0954-3},

issn = {1877-7260},

year  = {2019},

date = {2019-03-01},

journal = {Conservation Genetics Resources},

volume = {11},

number = {1},

pages = {23--26},

abstract = {Patagonian blenny (Eleginops maclovinus) is the only member of Eleginopidae family. It has been an important resource for Chilean artisanal fishermen communities, however, capture volumes have progressively decreased over last decades likely because overfishing, and concerns for conservation of this species have rised. In this work, mitochondrial DNA of E. maclovinus was fully sequenced using NGS technology. The mitochondrial genome is 16,960 bp long, showing high similarity with other Antarctic fishes. Phylogenetic analysis showed E. maclovinus closer to Nototheniidae and Channichthyidae families within Notothenioidei suborder. As conclusion, we obtained and described the complete mitogenome from E. maclovinus, which constitute a valuable and useful resource for population genetic study and monitoring, as well as for further conservation efforts on this species.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Jurez2019,

title = {Stability, electronic and optical properties of the boron nitride cage (B47N53) from quantum mechanical calculations},

author = {Rodríguez Ju A á and Borges-Mart M í and Cárdenas-Jir G ó and Salazar M Villanueva and Chigo E Anota},

url = {https://doi.org/10.1016/j.physe.2019.02.017},

doi = {10.1016/j.physe.2019.02.017},

year  = {2019},

date = {2019-02-01},

journal = {Physica E: Low-dimensional Systems and Nanostructures},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{lusarczyk2019,

title = {Selective in vitro and in silico cholinesterase inhibitory activity of isoflavones and stilbenes from Belamcandae chinensis rhizoma},

author = {Sylwester Ś and Sezer Senol F Deniz and Dorota Wo ź and Ł and Horacio Pérez-S á and José Cer P ó and Anna Stochmal and Helena den-Haan Alonso and Adam Matkowski and Ilkay Erdogan Orhan},

url = {https://doi.org/10.1016/j.phytol.2019.02.006},

doi = {10.1016/j.phytol.2019.02.006},

year  = {2019},

date = {2019-02-01},

journal = {Phytochemistry Letters},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Travisany2019,

title = {Generation and robustness of Boolean networks to model Clostridium difficile infection},

author = {Dante Travisany and Eric Goles and Mauricio Latorre and María-Paz Cort é and Alejandro Maass},

url = {https://doi.org/10.1007/s11047-019-09730-0},

doi = {10.1007/s11047-019-09730-0},

year  = {2019},

date = {2019-02-01},

journal = {Natural Computing},

publisher = {Springer Nature},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Maza2019,

title = {Soil Bacterial Communities From the Chilean Andean Highlands: Taxonomic Composition and Culturability},

author = {Felipe Maza and Jonathan Maldonado and Javiera V á and Dinka Mandakovic and Alexis Gaete and Ver ó and Mauricio Gonz á},

url = {https://doi.org/10.3389/fbioe.2019.00010},

doi = {10.3389/fbioe.2019.00010},

year  = {2019},

date = {2019-02-01},

journal = {Frontiers in Bioengineering and Biotechnology},

volume = {7},

publisher = {Frontiers Media SA},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Artal2019,

title = {The impact of spring-neap tidal-stream cycles in tidal energy assessments in the Chilean Inland Sea},

author = {Osvaldo Artal and Oscar Pizarro and Héctor Sep H ú},

url = {https://doi.org/10.1016/j.renene.2019.02.092},

doi = {10.1016/j.renene.2019.02.092},

year  = {2019},

date = {2019-02-01},

journal = {Renewable Energy},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Letelier2019,

title = {Perturbative corrections for the scaling of heat transport in a Hele-Shaw geometry and its application to geological vertical fractures},

author = {Juvenal A Letelier and Nicol á and Jaime H Ortega},

url = {https://doi.org/10.1017/jfm.2019.3},

doi = {10.1017/jfm.2019.3},

year  = {2019},

date = {2019-02-01},

journal = {Journal of Fluid Mechanics},

volume = {864},

pages = {746--767},

publisher = {Cambridge University Press (CUP)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Duli2019,

title = {Single-Molecule Transport of Fullerene-Based Curcuminoids},

author = {Diana Duli ć and Alfredo Rates and Edison Castro and Jacqueline Labra-Munoz and Daniel Aravena and Alvaro Etcheverry-Berrios and Daniel Riba-Lopez and Eliseo Ruiz and Nuria Aliaga-Alcalde and Monica Soler and Luis Echegoyen and Herre S J van der Zant},

url = {https://doi.org/10.1021/acs.jpcc.9b10166},

doi = {10.1021/acs.jpcc.9b10166},

year  = {2019},

date = {2019-01-01},

journal = {The Journal of Physical Chemistry C},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Duli2019b,

title = {A Deep Learning Model for Chilean Bills Classification},

author = {Daniel San Martin and Daniel Manzano},

url = {https://doi.org/1912.12120v1},

doi = {1912.12120v1},

year  = {2019},

date = {2019-01-01},

journal = {Arxiv},

publisher = {Arxiv},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{bernales_expression_2019,

title = {Expression of two indole-3-acetic acid (IAA)-amido synthetase (GH3) genes during fruit development of raspberry (Rubus idaeus Heritage)},

author = {Maricarmen Bernales and Liliam Monsalve and Anibal Ayala-Raso and Monika Valdenegro and Juan-Pablo Martínez and Dante Travisany and Bruno Defilippi and Mauricio González-Agüero and Sam Cherian and Lida Fuentes},

url = {http://www.sciencedirect.com/science/article/pii/S0304423818306952},

doi = {https://doi.org/10.1016/j.scienta.2018.09.077},

issn = {0304-4238},

year  = {2019},

date = {2019-01-01},

journal = {Scientia Horticulturae},

volume = {246},

pages = {168 -- 175},

abstract = {The conjugation of indole-3-acetic acid (IAA) to amino acids by indole-3-acetic acid (IAA)-amido synthetases (GH3) is an important part of auxin level regulation. However, the auxin conjugation during development of soft fruits such as raspberry is poorly understood. In this study, indole-3-acetic acid (IAA)-amido synthetases in raspberry, designated as RiGH3 (RiGH3.1, RiGH3.5 transcripts) were evaluated during fruit development of raspberry cultivar Rubus idaeus Heritage, and under IAA treatment. The results showed that before to the onset of ripening the fruit size, weight and the expression of IAA-amido synthetase RiGH3.1 transcript levels increased. Then when the fruits attain full development, fruit firmness and titratable acidity decreased, in the contrast to ethylene production and total soluble solids content increasing. However, the RiGH3.5 transcript was found to be expressed primarily in flowers. When compared to untreated control fruit, fruit treated with 1 mM of IAA at white stage, showed an increase of RiGH3.1 transcript during in-vitro assay (10 °C by 18 h). However, no significant change in the levels of RiGH3.5 was observed during IAA treatment. Multiple alignments of the full-length predicted RiGH3.1 protein sequences revealed a high sequence homology with proteins deduced sequences described for other fruit of Rosaceae species. The RiGH3.1 deduced sequence showed the presence of binding motives for IAA and aspartic acid, and indicate that the isolated sequence have the typical motives of GH3.1 protein family. These findings give new insights into the possible role of RiGH3.1 transcripts, and the IAA conjugation (in maintaining the low concentration of free IAA) during raspberry fruit ripening.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{davis_bayesian_2019,

title = {Bayesian statistical modeling of microcanonical melting times at the superheated regime},

author = {Sergio Davis and Claudia Loyola and Joaquín Peralta},

url = {http://www.sciencedirect.com/science/article/pii/S0378437118313037},

doi = {https://doi.org/10.1016/j.physa.2018.09.174},

issn = {0378-4371},

year  = {2019},

date = {2019-01-01},

journal = {Physica A: Statistical Mechanics and its Applications},

volume = {515},

pages = {546 -- 557},

abstract = {Homogeneous melting of superheated crystals at constant energy is a dynamical process, believed to be triggered by the accumulation of thermal vacancies and their self-diffusion. From microcanonical simulations we know that if an ideal crystal is prepared at a given kinetic energy, it takes a random time tw until the melting mechanism is actually triggered. In this work we have studied in detail the statistics of tw for melting at different energies by performing a large number of Z-method simulations and applying state-of-the-art methods of Bayesian statistical inference. By focusing on a small system size and short-time tail of the distribution function, we show that tw is actually gamma-distributed rather than exponential (as asserted in a previous work), with decreasing probability near tw∼0. We also explicitly incorporate in our model the unavoidable truncation of the distribution function due to the limited total time span of a Z-method simulation. The probabilistic model presented in this work can provide some insight into the dynamical nature of the homogeneous melting process, as well as giving a well-defined practical procedure to incorporate melting times from simulation into the Z-method in order to correct the effect of short simulation times.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{banegas-luna_advances_2019,

title = {Advances in distributed computing with modern drug discovery},

author = {Antonio Jesús Banegas-Luna and Baldomero Imbernón and Antonio Llanes Castro and Alfonso Pérez-Garrido and José Pedro Cerón-Carrasco and Sandra Gesing and Ivan Merelli and Daniele D’Agostino and Horacio Pérez-Sánchez},

url = {https://doi.org/10.1080/17460441.2019.1552936},

doi = {10.1080/17460441.2019.1552936},

year  = {2019},

date = {2019-01-01},

journal = {Expert Opinion on Drug Discovery},

volume = {14},

number = {1},

pages = {9--22},

abstract = {ABSTRACTIntroduction: Computational chemistry dramatically accelerates the drug discovery process and high-performance computing (HPC) can be used to speed up the most expensive calculations. Supporting a local HPC infrastructure is both costly and time-consuming, and, therefore, many research groups are moving from in-house solutions to remote-distributed computing platforms.Areas covered: The authors focus on the use of distributed technologies, solutions, and infrastructures to gain access to HPC capabilities, software tools, and datasets to run the complex simulations required in computational drug discovery (CDD).Expert opinion: The use of computational tools can decrease the time to market of new drugs. HPC has a crucial role in handling the complex algorithms and large volumes of data required to achieve specificity and avoid undesirable side-effects. Distributed computing environments have clear advantages over in-house solutions in terms of cost and sustainability. The use of infrastructures relying on virtualization reduces set-up costs. Distributed computing resources can be difficult to access, although web-based solutions are becoming increasingly available. There is a trade-off between cost-effectiveness and accessibility in using on-demand computing resources rather than free/academic resources. Graphics processing unit computing, with its outstanding parallel computing power, is becoming increasingly important.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{menendez-proupin_symmetry_2019,

title = {Symmetry and thermodynamics of tellurium vacancies in cadmium telluride},

author = {E Menéndez-Proupin and M Casanova-Páez and A L Montero-Alejo and M A Flores and W Orellana},

url = {http://www.sciencedirect.com/science/article/pii/S0921452619300134},

doi = {https://doi.org/10.1016/j.physb.2019.01.013},

issn = {0921-4526},

year  = {2019},

date = {2019-01-01},

journal = {Physica B: Condensed Matter},

abstract = {The equilibrium geometries and thermodynamic properties of anion vacancies in cadmium telluride, as predicted by density functional theory, are revisited using semilocal and hybrid density functionals. We find that stable configurations in different charge states can only be found after a systematic search considering several starting geometries. The stable charge states, 0 and 2+, display closed-shell electronic configurations, without deep bandgap levels. The 2 + charge state has a Td symmetry with an outward relaxation, while the neutral state is a mixture of configurations with C2v and C3v symmetries, both with the same energy and a negligible energy barrier. Therefore, the neutral charge state presents an effective Td symmetry. Configurations with different symmetries, e.g., D2d, can exist as metastable states. We show that certain configurations may seem falsely stable due to several facts: the bandgap error of generalized gradient approximation, the k-point sampling used in small supercells, or the use of a restricted set of starting geometries. We believe that the HSE06 hybrid functional allows to obtain accurate formation energies and geometries. We analyze the effect of the spin-orbit coupling and GW quasiparticle corrections to the HSE06 results, and find no qualitative differences. The spin-orbit coupling and GW corrections to the HSE06 energies partially cancel each other. Finally, we investigate the divacancy VCdVTe. The obtained formation energies suggest that isolated tellurium vacancies in neutral charge state can be found only in Te-poor growth conditions, coexisting with divacancies.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ley2019,

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://doi.org/10.3847/1538-4357/ab2592},

doi = {10.3847/1538-4357/ab2592},

year  = {2019},

date = {2019-01-01},

journal = {The Astrophysical Journal},

volume = {880},

number = {2},

pages = {100},

publisher = {American Astronomical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}