Publicaciones

@article{ArayaSecchi2014c,

title = {Characterization of a Novel Water Pocket Inside the Human Cx26 Hemichannel Structure},

author = {Raul Araya-Secchi and Tomas Perez-Acle and Seung-gu Kang and Tien Huynh and Alejandro Bernardin and Yerko Escalona and Jose-Antonio Garate and Agustin~D. Martinez and Isaac~E. Garcia and Juan~C. Saez and Ruhong Zhou},

url = {https://doi.org/10.1016/j.bpj.2014.05.037},

doi = {10.1016/j.bpj.2014.05.037},

year  = {2014},

date = {2014-01-01},

journal = {Biophysical Journal},

volume = {107},

number = {3},

pages = {599--612},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Borisova2014,

title = {Solvent switchable CuII complexes},

author = {Nataliya E Borisova and Andrey Kostin and Tatiana V Magdesieva and Marina D Reshetova and Oleg Nikitin and Veronica Paredes-Garcia and Teresa M Garland and Patricio Hermosilla-Ibanez and Walter Canon-Mancisidor and Alexey Rodionov and Diego Venegas-Yazigi and Evgenia Spodine},

url = {https://doi.org/10.1039/c3nj00722g},

doi = {10.1039/c3nj00722g},

year  = {2014},

date = {2014-01-01},

journal = {New J. Chem.},

volume = {38},

number = {2},

pages = {709--716},

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

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Gonzlez2013,

title = {Structural Requirements of the Human Sodium-Dependent Bile Acid Transporter (hASBT): Role of 3- and 7-OH Moieties on Binding and Translocation of Bile Acids},

author = {Pablo M Gonzalez and Carlos F Lagos and Weslyn C Ward and James E Polli},

url = {https://doi.org/10.1021/mp400575t},

doi = {10.1021/mp400575t},

year  = {2013},

date = {2013-01-01},

journal = {Molecular Pharmaceutics},

volume = {11},

number = {2},

pages = {588--598},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Escala2013,

title = {GRAVITATIONAL FRAGMENTATION IN GALAXY MERGERS: A STABILITY CRITERION},

author = {Andres Escala and Fernando Becerra and Luciano del Valle and Esteban Castillo},

url = {https://doi.org/10.1088/0004-637x/763/1/39},

doi = {10.1088/0004-637x/763/1/39},

year  = {2013},

date = {2013-01-01},

journal = {The Astrophysical Journal},

volume = {763},

number = {1},

pages = {39},

publisher = {IOP Publishing},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Cisternas2013,

title = {Stability of Ferromagnetic Patterns Inscribed on Arrays of Multisegmented Magnetic Nanocylinders},

author = {E Cisternas and E E Vogel},

url = {https://doi.org/10.1109/tmag.2013.2256886},

doi = {10.1109/tmag.2013.2256886},

year  = {2013},

date = {2013-01-01},

journal = {IEEE Transactions on Magnetics},

volume = {49},

number = {8},

pages = {4703--4706},

publisher = {Institute of Electrical and Electronics Engineers (IEEE)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Flores2013b,

title = {Moire patterns on STM images of graphite induced by rotations of surface and subsurface layers},

author = {M Flores and E Cisternas and J D Correa and P Vargas},

url = {https://doi.org/10.1016/j.chemphys.2013.06.022},

doi = {10.1016/j.chemphys.2013.06.022},

year  = {2013},

date = {2013-01-01},

journal = {Chemical Physics},

volume = {423},

pages = {49--54},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Flores2013c,

title = {Moire patterns on STM images of graphite induced by rotations of surface and subsurface layers},

author = {M Flores and E Cisternas and J D Correa and P Vargas},

url = {https://doi.org/10.1016/j.chemphys.2013.06.022},

doi = {10.1016/j.chemphys.2013.06.022},

year  = {2013},

date = {2013-01-01},

journal = {Chemical Physics},

volume = {423},

pages = {49--54},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Flores2013d,

title = {CFD simulations of turbulent buoyant atmospheric flows over complex geometry: Solver development in OpenFOAM},

author = {Federico Flores and Rene Garreaud and Ricardo C Munoz},

url = {https://doi.org/10.1016/j.compfluid.2013.04.029},

doi = {10.1016/j.compfluid.2013.04.029},

year  = {2013},

date = {2013-01-01},

journal = {Computers & Fluids},

volume = {82},

pages = {1--13},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Giri2013,

title = {Can Starlike C6Li6 be Treated as a Potential H2 Storage Material?},

author = {Santanab Giri and Fernando Lund and Alvaro S Nunez and Alejandro Toro-Labbe},

url = {https://doi.org/10.1021/jp3095819},

doi = {10.1021/jp3095819},

year  = {2013},

date = {2013-01-01},

journal = {The Journal of Physical Chemistry C},

volume = {117},

number = {11},

pages = {5544--5551},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{GuzmnLastra2013,

title = {Subdiffusive behavior of a dilute non-Brownian suspension under shear},

author = {Francisca Guzman-Lastra and Rodrigo Soto},

url = {https://doi.org/10.1103/physreve.87.042311},

doi = {10.1103/physreve.87.042311},

year  = {2013},

date = {2013-01-01},

journal = {Physical Review E},

volume = {87},

number = {4},

publisher = {American Physical Society (APS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Hernndez2013,

title = {Heuristic quadratic approximation for the universality theorem},

author = {Gonzalo Hernandez and Rafael Plaza and Luis Salinas},

url = {https://doi.org/10.1007/s10586-013-0312-5},

doi = {10.1007/s10586-013-0312-5},

year  = {2013},

date = {2013-01-01},

journal = {Cluster Computing},

volume = {17},

number = {2},

pages = {281--289},

publisher = {Springer Science and Business Media LLC},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Mio2013,

title = {Effect of mutation at the interface of Trp-repressor dimeric protein: a steered molecular dynamics simulation},

author = {German Mino and Mauricio Baez and Gonzalo Gutierrez},

url = {https://doi.org/10.1007/s00249-013-0918-9},

doi = {10.1007/s00249-013-0918-9},

year  = {2013},

date = {2013-01-01},

journal = {European Biophysics Journal},

volume = {42},

number = {9},

pages = {683--690},

publisher = {Springer Science and Business Media LLC},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ParedesGarca2013,

title = {Structural and magnetic characterization of the tridimensional network [Fe(HCO2)3]nnHCO2H},

author = {Veronica Paredes-GarcIa and Ignacio Rojas and Rosa Madrid and Andres Vega and EfrEn Navarro-Moratalla and Walter Canon-Mancisidor and Evgenia Spodine and Diego Venegas-Yazigi},

url = {https://doi.org/10.1039/c3nj00023k},

doi = {10.1039/c3nj00023k},

year  = {2013},

date = {2013-01-01},

journal = {New Journal of Chemistry},

volume = {37},

number = {7},

pages = {2120},

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

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{VenegasYazigi2013,

title = {Magnetic properties of vanadium(IV)-based extended systems: [(VO)3($upmu$-PO4)2(2, 2$prime$-bpy)($upmu$-OH2)]$cdotp$1/3H2O and (VO)2H4P2O9},

author = {D Venegas-Yazigi and K Munoz and M Saldias and Valdes K de la Barra and A Vega and V Paredes-Garcia and C J Gomez-Garcia and Le E Fur and W Canon-Mancisidor and E Spodine},

url = {https://doi.org/10.1016/j.ica.2012.10.024},

doi = {10.1016/j.ica.2012.10.024},

year  = {2013},

date = {2013-01-01},

journal = {Inorganica Chimica Acta},

volume = {395},

pages = {176--180},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Guerrero2013,

title = {A performance/cost model for a CUDA drug discovery application on physical and public cloud infrastructures},

author = {Gines D Guerrero and Richard M Wallace and Jose L Vazquez-Poletti and Jose M Cecilia and Jose M Garcia and Daniel Mozos and Horacio Perez-Sanchez},

url = {https://doi.org/10.1002/cpe.3117},

doi = {10.1002/cpe.3117},

year  = {2013},

date = {2013-01-01},

journal = {Concurrency and Computation: Practice and Experience},

volume = {26},

number = {10},

pages = {1787--1798},

publisher = {Wiley},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{delValle2013,

title = {BINARY-DISK INTERACTION. II. GAP-OPENING CRITERIA FOR UNEQUAL-MASS BINARIES},

author = {Luciano del Valle and Andres Escala},

url = {https://doi.org/10.1088/0004-637x/780/1/84},

doi = {10.1088/0004-637x/780/1/84},

year  = {2013},

date = {2013-01-01},

journal = {The Astrophysical Journal},

volume = {780},

number = {1},

pages = {84},

publisher = {IOP Publishing},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Flores2013d,

title = {CFD simulations of turbulent buoyant atmospheric flows over complex geometry: Solver development in OpenFOAM},

author = {Federico Flores and René9 Garreaud and Ricardo C Mu'f1oz},

url = {https://doi.org/10.1016/j.compfluid.2013.04.029},

doi = {10.1016/j.compfluid.2013.04.029},

year  = {2013},

date = {2013-01-01},

journal = {Computers & Fluids},

volume = {82},

pages = {1--13},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{CaonMancisidor2012,

title = {Theoretical description of the magnetic properties of $upmu$3-hydroxo bridged trinuclear copper(II) complexes},

author = {Walter Canon-Mancisidor and Evgenia Spodine and Veronica Paredes-Garcia and Diego Venegas-Yazigi},

url = {https://doi.org/10.1007/s00894-012-1696-5},

doi = {10.1007/s00894-012-1696-5},

year  = {2012},

date = {2012-01-01},

journal = {Journal of Molecular Modeling},

volume = {19},

number = {7},

pages = {2835--2844},

publisher = {Springer Science and Business Media LLC},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Hernandez2012,

title = {A fragmentation model with neighborhood interaction},

author = {G Hernandez and R Leon and L Salinas and E Dimnet},

url = {https://doi.org/10.1016/j.apm.2011.09.019},

doi = {10.1016/j.apm.2011.09.019},

year  = {2012},

date = {2012-01-01},

journal = {Applied Mathematical Modelling},

volume = {36},

number = {4},

pages = {1694--1702},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Saldias2012,

title = {One dimensional inorganic oxovanadium polymers functionalized with manganese(II) complexes: Structural and magnetic characterization},

author = {M Saldias and V Paredes-Garcia and A Vega and W Canon-Mancisidor and Le E Fur and D Venegas-Yazigi and E Spodine},

url = {https://doi.org/10.1016/j.poly.2012.04.031},

doi = {10.1016/j.poly.2012.04.031},

year  = {2012},

date = {2012-01-01},

journal = {Polyhedron},

volume = {41},

number = {1},

pages = {120--126},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Travisany2012,

title = {Draft Genome Sequence of the Sulfobacillus thermosulfidooxidans Cutipay Strain, an Indigenous Bacterium Isolated from a Naturally Extreme Mining Environment in Northern Chile},

author = {D Travisany and Di A Genova and A Sepulveda and R A Bobadilla-Fazzini and P Parada and A Maass},

url = {https://doi.org/10.1128/jb.01622-12},

doi = {10.1128/jb.01622-12},

year  = {2012},

date = {2012-01-01},

journal = {Journal of Bacteriology},

volume = {194},

number = {22},

pages = {6327--6328},

publisher = {American Society for Microbiology},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Valle2012,

title = {BINARY-DISK INTERACTION: GAP-OPENING CRITERIA},

author = {Luciano del Valle and Andres Escala},

url = {https://doi.org/10.1088/0004-637x/761/1/31},

doi = {10.1088/0004-637x/761/1/31},

year  = {2012},

date = {2012-01-01},

journal = {The Astrophysical Journal},

volume = {761},

number = {1},

pages = {31},

publisher = {IOP Publishing},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{rangarajan_universal_2012,

title = {Universal Meshes: A new paradigm for computing with nonconforming triangulations},

author = {Ramsharan Rangarajan and Adrian J Lew},

url = {http://arxiv.org/abs/1201.4903},

doi = {10.1002/nme},

year  = {2012},

date = {2012-01-01},

journal = {Wiley Online Library},

pages = {1--14},

abstract = {We describe a method for discretizing planar C2-regular domains immersed in non-conforming triangulations. The method consists in constructing mappings from triangles in a background mesh to curvilinear ones that conform exactly to the immersed domain. Constructing such a map relies on a novel way of parameterizing the immersed boundary over a collection of nearby edges with its closest point projection. By interpolating the mappings to curvilinear triangles at select points, we recover isoparametric mappings for the immersed domain defined over the background mesh. Indeed, interpolating the constructed mappings just at the vertices of the background mesh yields a fast meshing algorithm that involves only perturbing a few vertices near the boundary. For the discretization of a curved domain to be robust, we have to impose restrictions on the background mesh. Conversely, these restrictions define a family of domains that can be discretized with a given background mesh. We then say that the background mesh is a universal mesh for such a family of domains. The notion of universal meshes is particularly useful in free/moving boundary problems because the same background mesh can serve as the universal mesh for the evolving domain for time intervals that are independent of the time step. Hence it facilitates a framework for finite element calculations over evolving domains while using a fixed background mesh. Furthermore, since the evolving geometry can be approximated with any desired order, numerical solutions can be computed with high-order accuracy. We demonstrate these ideas with various numerical examples.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Pilz2011,

title = {Modelling basin effects on earthquake ground motion in the Santiago de Chile basin by a spectral element code},

author = {Marco Pilz and Stefano Parolai and Marco Stupazzini and Roberto Paolucci and Jochen Zschau},

url = {https://doi.org/10.1111/j.1365-246x.2011.05183.x},

doi = {10.1111/j.1365-246x.2011.05183.x},

year  = {2011},

date = {2011-01-01},

journal = {Geophysical Journal International},

volume = {187},

number = {2},

pages = {929--945},

publisher = {Oxford University Press (OUP)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Lagos2011,

title = {Molecular modeling of Trypanosoma cruzi glutamate cysteine ligase and investigation of its interactions with glutathione},

author = {Carlos F Lagos and Raul Araya-Secchi and Pablo Thomas and Tomas Perez-Acle and Ricardo A Tapia and Cristian O Salas},

url = {https://doi.org/10.1007/s00894-011-1224-z},

doi = {10.1007/s00894-011-1224-z},

year  = {2011},

date = {2011-01-01},

journal = {Journal of Molecular Modeling},

volume = {18},

number = {5},

pages = {2055--2064},

publisher = {Springer Science and Business Media LLC},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ArayaSecchi2011,

title = {Molecular dynamics study of the archaeal aquaporin AqpM},

author = {Raul Araya-Secchi and JA Garate and David S Holmes and Tomas Perez-Acle},

url = {https://doi.org/10.1186/1471-2164-12-s4-s8},

doi = {10.1186/1471-2164-12-s4-s8},

year  = {2011},

date = {2011-01-01},

journal = {BMC Genomics},

volume = {12},

number = {Suppl 4},

pages = {S8},

publisher = {Springer Science and Business Media LLC},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Villanelo2011,

title = {A model for the Escherichia coli FtsB/FtsL/FtsQ cell division complex},

author = {Felipe Villanelo and Alexis Ordenes and Juan Brunet and Rosalba Lagos and Octavio Monasterio},

url = {https://doi.org/10.1186/1472-6807-11-28},

doi = {10.1186/1472-6807-11-28},

year  = {2011},

date = {2011-01-01},

journal = {BMC Structural Biology},

volume = {11},

number = {1},

pages = {28},

publisher = {Springer Science and Business Media LLC},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{2011d,

title = {Genome sequence and analysis of the tuber crop potato},

url = {https://doi.org/10.1038/nature10158},

doi = {10.1038/nature10158},

year  = {2011},

date = {2011-01-01},

journal = {Nature},

volume = {475},

number = {7355},

pages = {189--195},

publisher = {Springer Science and Business Media LLC},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Katada2009,

title = {Correlation between Bronsted Acid Strength and Local Structure in Zeolites},

author = {Naonobu Katada and Katsuki Suzuki and Takayuki Noda and German Sastre and Miki Niwa},

url = {https://doi.org/10.1021/jp903788n},

doi = {10.1021/jp903788n},

year  = {2009},

date = {2009-01-01},

journal = {The Journal of Physical Chemistry C},

volume = {113},

number = {44},

pages = {19208--19217},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Katada2009b,

title = {Correlation between Bronsted Acid Strength and Local Structure in Zeolites},

author = {Naonobu Katada and Katsuki Suzuki and Takayuki Noda and German Sastre and Miki Niwa},

url = {https://doi.org/10.1021/jp903788n},

doi = {10.1021/jp903788n},

year  = {2009},

date = {2009-01-01},

journal = {The Journal of Physical Chemistry C},

volume = {113},

number = {44},

pages = {19208--19217},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ISI:000584107600001,

title = {The Keto-Enol Tautomerism of Biliverdin in Bacteriophytochrome: Could it 

 Explain the Bathochromic Shift in the Pfr Form?(dagger)},

author = {Nery Villegas-Escobar and Ricardo A Matute},

doi = {10.1111/php.13341, Early Access Date = NOV 2020},

issn = {0031-8655},

journal = {PHOTOCHEMISTRY AND PHOTOBIOLOGY},

abstract = {Phytochromes are ubiquitous photoreceptors found in plants, eukaryotic 

 algae, bacteria and fungi. Particularly, when bacteriophytochrome is 

 irradiated with light, a Z-to-E (photo)isomerization takes place in the 

 biliverdin chromophore as part of the Pr-to-Pfr conversion. This 

 photoisomerization is concomitant with a bathochromic shift in the 

 Q-band. Based on experimental evidence, we studied a possible keto-enol 

 tautomerization of BV, as an alternative reaction channel after its 

 photoisomerization. In this contribution, the noncatalyzed and 

 water-assisted reaction pathways for the lactam-lactim interconversion 

 through consecutive keto-enol tautomerization of a model BV species were 

 studied deeply. It was found that in the absence of water molecules, the 

 proton transfer reaction is unable to take place at normal conditions, 

 due to large activation energies, and the endothermic formation of 

 lactim derivatives prevents its occurrence. However, when a water 

 molecule assists the process by catalyzing the proton transfer reaction, 

 the activation free energy lowers considerably. The drastic lowering in 

 the activation energy for the keto-enol tautomerism is due to the 

 stabilization of the water moiety through hydrogen bonds along the 

 reaction coordinate. The absorption spectra were computed for all 

 tautomers. It was found that the UV-visible absorption bands are in 

 reasonable agreement with the experimental data. Our results suggest 

 that although the keto-enol equilibrium is likely favoring the lactam 

 tautomer, the equilibrium could eventually be shifted in favor of the 

 lactim, as it has been reported to occur in the dark reversion mechanism 

 of bathy phytochromes.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{https://doi.org/10.1029/2022GL098257,

title = {Interplate Coupling and Seismic Potential in the Atacama Seismic Gap (Chile): Dismissing a Rigid Andean Sliver},

author = {V. Yáñez-Cuadra and F. Ortega-Culaciati and M. Moreno and A. Tassara and N. Krumm-Nualart and J. Ruiz and A. Maksymowicz and M. Manea and V. C. Manea and J. Geng and R. Benavente},

url = {https://agupubs.onlinelibrary.wiley.com/doi/abs/10.1029/2022GL098257},

doi = {https://doi.org/10.1029/2022GL098257},

journal = {Geophysical Research Letters},

volume = {n/a},

number = {n/a},

pages = {e2022GL098257},

abstract = {Abstract Geodetically constrained interseismic interplate coupling has been widely used to assess seismic potential in subduction zones. Modelling interseismic deformation is challenging, as it involves interplate coupling and often ignores continental internal deformation processes. We present a novel methodology to jointly estimate interplate coupling along with upper plate rigid motion and surface strain, constrained by GNSS-derived velocities. We use a least squares inversion with a spatially variable EPIC Tikhonov regularization, accounting for observational and elastic structure uncertainties. Our modeling reveals three megathrust regions with high tsunamigenic earthquake potential located within the Atacama Seismic Gap (Chile). This study indicates the presence of a downdip segmentation located just above the 1995 (Mw8.0) Antofagasta earthquake rupture, raising concerns for the potential of tsunamigenic earthquake occurrence at shallower depths. Additionally, we show that surface motion is dominated by strain, with rather negligible rigid motion, dismissing the rigid Andean microplate model typically assumed in previous studies.},

note = {e2022GL098257 2022GL098257},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000841235600001,

title = {Optimization Strategies for Resource-Constrained Project Scheduling 

 Problems in Underground Mining},

author = {Alessandro Hill and Andrea J. Brickey and Italo Cipriano and Marcos Goycoolea and Alexandra Newman},

doi = {10.1287/ijoc.2022.1222},

issn = {1091-9856},

journal = {INFORMS JOURNAL ON COMPUTING},

abstract = {Effective computational methods are important for practitioners and 

 researchers working in strategic underground mine planning. We consider 

 a class of problems that can be modeled as a resource-constrained 

 project scheduling problem with optional activities; the objective 

 maximizes net present value. We provide a computational review of math 

 programming and constraint programming techniques for this problem, 

 describe and implement novel problem-size reductions, and introduce an 

 aggregated linear program that guides a list scheduling algorithm 

 running over unaggregated instances. Practical, largescale planning 

 problems cannot be processed using standard optimization approaches. 

 However, our strategies allow us to solve them to within about 5% of 

 optimality in several hours, even for the most difficult instances.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1021/acs.jpclett.8b02359,

title = {Ab Initio Prediction of Tunneling Relaxation Times and Effective Demagnetization Barriers in Kramers Lanthanide Single-Molecule Magnets},

author = {Daniel Aravena},

url = {https://doi.org/10.1021/acs.jpclett.8b02359},

doi = {10.1021/acs.jpclett.8b02359},

journal = {The Journal of Physical Chemistry Letters},

volume = {0},

number = {0},

pages = {5327-5333},

abstract = {Single-molecule magnets (SMMs) are promising candidates for molecule-based quantum information devices. Their main limitation is their cryogenic operative temperature. To achieve devices performing at higher temperatures, demagnetization mechanisms must be suppressed by chemical tuning. Electronic structure calculations can provide useful information to rationalize SMM behavior, but they do not provide a direct prediction for the key experimental parameters describing magnetic relaxation (i.e., tunneling relaxation time (τQT) and effective demagnetization barrier (Ueff)). In this Letter, a first-principles model is proposed to predict τQT and Ueff for mononuclear, half-integer spin SMMs, allowing direct comparison with experiment. Model accuracy was assessed against experimental data for 18 mononuclear LnIII complexes (15 DyIII and 3 ErIII) and applied to 3 of the current best-performing SMMs, correctly predicting nontrivial relaxation pathways. The model shows that the combination of single-ion anisotropy and spin–spin dipolar coupling can account for the major part of tunneling demagnetization for the studied systems.},

note = {PMID: 30149712},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1021/acscatal.8b01479,

title = {Building Pyridinium Molecular Wires as Axial Ligands for Tuning the Electrocatalytic Activity of Iron Phthalocyanines for the Oxygen Reduction Reaction},

author = {Ana Pizarro and Gabriel Abarca and Cristian Gutiérrez-Cerón and Diego Cortés-Arriagada and Fabiano Bernardi and Cristhian Berrios and Juan F Silva and Marcos C Rezende and José H Zagal and Rubén Oñate and Ingrid Ponce},

url = {https://doi.org/10.1021/acscatal.8b01479},

doi = {10.1021/acscatal.8b01479},

journal = {ACS Catalysis},

volume = {0},

number = {0},

pages = {8406-8419},

abstract = {We have been able to “tune” the electrocatalytic activity of iron phthalocyanine (FePc) and iron hexadodecachlorophthalocyanine (16(Cl)FePc) for the oxygen reduction reaction (ORR) by manipulating the “pull effect” of pyridinium molecules axially bounded to the phthalocyanine complexes (FePcs). These axial ligands play both the role of molecular anchors and also of molecular wires. The axial ligands also affect the reactivity of the Fe metal center in the phthalocyanine. The “pull effect” originates from the positive charge located on the pyridinium core. We have explored the influence of the core positions (Up or Down), in two structural pyridiniums isomers on the activity of FePc and 16(Cl)FePc for the ORR. Of all self-assembled catalysts tested, the highest catalytic activity was exhibited by the Au(111)/Up/FePc system. XPS measurements and DFT calculations showed that it is possible to tailor the FePc–N(pyridiniums) Fe–O2 binding energies, by changing the core positions and affecting the “pull effect” of pyridiniums. This affects directly the catalytic activity of FePcs. The plot of activity as (log I)E versus the calculated Fe–O2 binding energies gives an activity volcano correlation, indicating that an optimum binding energy of O2 with the Fe center provides the highest activity.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1021/acs.jcim.9b00279,

title = {BRUSELAS: HPC generic and customizable software architecture for 3D ligand-based virtual screening of large molecular databases},

author = {Antonio Jesús Banegas-Luna and José Pedro Cerón-Carrasco and Savins Puertas-Martin and Horacio Perez-Sanchez},

url = {https://doi.org/10.1021/acs.jcim.9b00279},

doi = {10.1021/acs.jcim.9b00279},

journal = {Journal of Chemical Information and Modeling},

volume = {0},

number = {ja},

pages = {null},

abstract = {BRUSELAS (Balanced Rapid and Unrestricted Server for Extensive Ligand-Aimed Screening) is a novel, highly efficient web software architecture for 3D shape and pharmacophore searches in off the cuff libraries. A wide panel of shape and pharmacophore similarity algorithms are combined to avoid unbiased results while yielding consensus scoring functions. To evaluate its reliability, BRUSELAS was tested against other similar servers (e.g. USR-VS, SwissSimilarity, ChemMapper) to search for potential antidiabetic drugs. A web tool is developed for users to customize their tasks and is accessible free of any charge or login at http://bio-hpc.ucam.edu/Bruselas. Source code is available on request.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1021/acs.chemmater.9b04021,

title = {Chemical Diversity in Lead-Free, Layered Double Perovskites: A Combined Experimental and Computational Approach},

author = {Brenda Vargas and Raul Torres-Cadena and Diana T Reyes-Castillo and Joelis Rodriguez-Hernandez and Milan Gembicky and Eduardo Menendez-Proupin and Diego Solis-Ibarra},

url = {https://doi.org/10.1021/acs.chemmater.9b04021},

doi = {10.1021/acs.chemmater.9b04021},

journal = {Chemistry of Materials},

volume = {0},

number = {ja},

pages = {null},

abstract = {Akin to the expansion in compositional diversity that halide double perovskites provided to three-dimensional perovskites, layered double perovskites could further expand the diversity of two-dimensional (2D) perovskites; and therefore, they could also enhance the properties or expand the possible applications of such materials. Despite the great promise of halide 2D double perovskites, up to date, there are only four confirmed members of this family of materials. Herein, we explore 90 hypothetical new members of this family materials, by a combined theoretical, computational, and experimental method. The combination of these tactics allowed us to predict several new materials, out of which we experimentally synthesized and characterize five new layered double perovskites, some of which show promising properties for their use in photovoltaics and optoelectronics. Further, our work highlights the vast diversity of compositions, and therefore, of applications that double-layered perovskites have yet to offer.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1021/acs.jpcc.7b11556,

title = {Towards Controlled Morphology of FeCu Nanoparticles: Cu Concentration and Size Effects},

author = {Javier Rojas-Nunez and Rafael I I Gonzalez and Eduardo M Bringa and Sebastian Allende and Pamela Sepúlveda and Nicolás Arancibia-Miranda and Samuel E Baltazar},

url = {https://doi.org/10.1021/acs.jpcc.7b11556},

doi = {10.1021/acs.jpcc.7b11556},

journal = {The Journal of Physical Chemistry C},

volume = {0},

number = {ja},

pages = {null},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1002/ejic.201800339,

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

author = {Rabanal-León Walter and Vásquez-Espinal Alejandro and Yañez Osvaldo and Pino-Rios Ricardo and Arratia-Pérez Ramiro and Alvarez-Thon Luis and Torres-Vega Juan and Tiznado William},

url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/ejic.201800339},

doi = {10.1002/ejic.201800339},

journal = {European Journal of Inorganic Chemistry},

volume = {0},

number = {ja},

abstract = {We present new evidence that supports the aromatic character of the clusters with the formula: [M3(µ‐X)3X6]0/2‐ (M = Re and Tc},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{luis_steric_nodate,

title = {Steric and electronic factors affecting the conformation of bimetallic Cu(I) complexes. Effect of the aliphatic spacer of tetracoordinating Schiff base ligands.},

author = {Lemus Luis and Díaz Daniel E and Llanos Leonel and Arce Pablo and Lorca Romina and Guerrero Juan and Costamagna Juan and Aravena Daniel and Ferraudi Guillermo and Oliver Allen and Lappin Alexander Graham},

url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201802290},

doi = {10.1002/chem.201802290},

journal = {Chemistry – A European Journal},

volume = {0},

number = {ja},

abstract = {A family of six homoleptic [CuI(Ln)]2(ClO4)2 and six heteroleptic [CuI(Ln)(PPh3)2]2(ClO4)2 bimetallic complexes, where Ln are bis‐Schiff base ligands with alkyl spacers of variable length (n= 2‐7 ‐CH2‐), were prepared to evaluate the role of the spacer on the formation of helicates or mesocates. In the homoleptic series, spectroscopic and theoretical studies indicate that preferences for a conformation are based on energetic parameters, mainly, the establishment of non‐covalent interactions. The odd‐even nature of the spacers pre‐conditions the superposition of the aromatic rings to allow the juxtaposition necessary for non‐covalent interactions, while the increase of the length reduces the strength of such interactions. Consequently, complexes with even‐spacers of short length were identified as helicates in solution, [CuI(Ln)]22+ (n=2,4). Complexes [CuI(Ln)]22+ (n=3‐7) dissociate in solution to produce the monometallic complexes in equilibrium, [CuI(Ln)]+. The stability of the bimetallic species is discussed in terms of their conformations. The set of heteroleptic complexes was prepared to evaluate the reach of the 'odd‐even rule' in solid, which is based on the 'zig‐zag' arrangements of the spacers. Based on crystallographic information, 'S' and 'C'‐type conformations of Ln are related to even and odd spacers, respectively. This trend is considered in addition to other factors to explain preferences for either a mesocate or helicate conformation in the homoleptic series.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1002/poc.3889,

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://onlinelibrary.wiley.com/doi/abs/10.1002/poc.3889},

doi = {10.1002/poc.3889},

journal = {Journal of Physical Organic Chemistry},

volume = {0},

number = {0},

pages = {e3889},

abstract = {Abstract Indoles and azaindoles are very interesting heterocycles found in naturally occurring and synthetic molecules exhibiting several biological activities associated with its physicochemical properties. Here, we report a study about the inclusion complex formation between trimethylammonium-derived pillar[5]arene (P5A) with indole and azaindole derivatives by NMR and molecular dynamics simulations. Our results indicate that indole forms the most stable inclusion complex of the hosts, with its benzene fragment incorporated near to the centre of the cavity. On the other hand, 5-azaindole presents a weaker interaction with P5A, orienting preferentially the pyrrole moiety toward the host cavity. 7-Azaindole switches between two conformations with the pyridine fragment incorporated inside the cavity. Based on these results, we believe these preliminary study of how the guest structure modifies the structure of the inclusion complexes, and the molecular recognition can be further used in the preparation of new functional supramolecular systems including drug delivery systems.},

note = {e3889 POC-17-0270.R1},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{,

title = {[1210.4469] A Rule-based Model of a Hypothetical Zombie Outbreak: Insights on the role of emotional factors during behavioral adaptation of an artificial population},

url = {https://arxiv.org/abs/1210.4469},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1002/mp.13033,

title = {Technical Note: An hybrid parallel implementation for EGSnrc Monte Carlo user codes},

author = {Edgardo Doerner and Paola Caprile},

url = {https://aapm.onlinelibrary.wiley.com/doi/abs/10.1002/mp.13033},

doi = {10.1002/mp.13033},

journal = {Medical Physics},

volume = {45},

number = {8},

pages = {3969-3973},

abstract = {Purpose The purpose of this study was to present a parallel solution for the EGSnrc Monte Carlo code system combining MPI and OpenMP programming models as an alternative to the provided implementation, based on the use of a batch-queueing system (BQS). Methods Relying on a previous implementation based on OpenMP by E. Doerner and P. Caprile [Med. Phys. 44, 6672 (2017)], this work incorporates MPI features to efficiently distribute the simulation on current high-performance computing (HPC) systems. These features are introduced through properly defined macros, which are enabled depending on the compilation flags given by the user. The presented solution was benchmarked using the DOSXYZnrc code for a 6 MV clinical photon beam impinging on an homogeneous water phantom. Results The platform validation against the serial run results confirmed that the introduction of new features does not modify the final dose distribution. The performance tests indicated that the new implementation was able to handle efficiently the workload distribution among the computing units available. Using all the resources available, the hybrid simulation was 10% faster than the MPI only solution and 30% faster than the BQS implementation. Conclusions The hybrid method presented is a viable solution to parallelize MC simulations using the EGSnrc codes in distributed computing systems in an simple and efficient way, taking advantage of the available resources and giving the user the possibility of choosing between different parallelization schemes (only OpenMP/MPI or a combination of both).},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1002/pssb.201800219,

title = {Energetics and Electronic Properties of Interstitial Chlorine in CdTe},

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

url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/pssb.201800219},

doi = {10.1002/pssb.201800219},

journal = {physica status solidi (b)},

volume = {0},

number = {0},

pages = {1800219},

abstract = {The role of interstitial chlorine in the electronic properties of CdTe is addressed by density functional theory calculations including hybrid functionals and large unit cells. The stability and diffusion energy barriers of the impurity are analyzed as a function of the Fermi level position in the band gap. Chlorine is found to be stable in at least five interstitial sites with rather close formation energies, suggesting that they are all probable to be found. In p-type CdTe, the most stable sites are at the center of a CdTe bond and at a split-interstitial configuration, both acting as shallow donors. Whereas in n-type CdTe, it is found at the tetrahedral site surrounded by Cd hosts, acting as a shallow acceptor. We also find that chlorine can induce a deep acceptor level in the bandgap after binding with three Cd host atoms, which can explain the experimentally observed high resistivity in Cl-doped CdTe. The energy barriers for chlorine diffusion in both p-type and n-type CdTe are also discussed.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{solar_service-oriented_nodate,

title = {A Service-Oriented Platform for Approximate Bayesian Computation in Population Genetics},

author = {Roberto Solar and Victor Sepulveda and Alonso Inostrosa-Psijas and Oscar Rojas and Veronica Gil-Costa and Mauricio Marin},

url = {https://doi.org/10.1089/cmb.2018.0217},

doi = {10.1089/cmb.2018.0217},

journal = {Journal of Computational Biology},

volume = {0},

number = {0},

pages = {null},

abstract = {Abstract Approximate Bayesian computation (ABC) is a useful technique developed for solving Bayesian inference without explicitly requiring a likelihood function. In population genetics, it is widely used to extract part of the information about the evolutionary history of genetic data. The ABC compares the summary statistics computed on simulated and observed data sets. Typically, a forward-in-time approach is used to simulate the genetic material of a population starting from an initial ancestral population and following the evolution of the individuals by advancing generation by generation under various demographic and genetic forces. This approach is computationally expensive and requires a large number of computations making the use of high-performance computing crucial for decreasing the overall response times. In this work, we propose a fully distributed web service-oriented platform for ABC that is based on forward-in-time simulations. Our proposal is based on a client-server approach. The client enables users to define simulation scenarios. The server enables efficient and scalable population simulations and can be deployed on a distributed cluster of processors or even in the cloud. It is composed of four services: a workload generator, a simulation controller, a simulation results analyzer, and a result builder. The server performs multithread simulations by executing a simulation kernel encapsulated in a proposed libgdrift library. We present and evaluate three different libgdrift library approaches whose algorithms aim to reduce execution times and memory consumption.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{martinez-ledesma_determination_nodate,

title = {Determination of the Signal Fluctuation Threshold of the Temperature-Ion Composition Ambiguity Problem Using Monte Carlo Simulations},

author = {Miguel Martínez-Ledesma and Marcos Andrés Díaz Quezada},

url = {https://agupubs.onlinelibrary.wiley.com/doi/abs/10.1029/2018JA026217},

doi = {10.1029/2018JA026217},

journal = {Journal of Geophysical Research: Space Physics},

volume = {0},

number = {ja},

abstract = {Abstract Unambiguously estimating the plasma parameters of the ionosphere at altitudes between 130 and 300 km presents a problem for the Incoherent Scatter Radar (ISR). At these ranges, ISR is unable to distinguish between different mixtures of molecular ions (NO+ and O2+) and atomic oxygen ions (O+). Common solutions to this problem are either to employ empirical or theoretical models of the ionosphere, or to add a priori known plasma parameter information obtained from the Plasma Line of the ISR spectrum. Studies have demonstrated that plasma parameters can be unambiguously estimated in almost noiseless scenarios, not commonly feasible during routine monitoring. In this study, we define a theoretical framework to quantify the ambiguity problem and determine the maximum signal fluctuation levels of the ISR signal to unambiguously estimate plasma parameters. We conduct Monte Carlo simulations for different plasma parameters to evaluate the estimation performance of the most commonly used Non-Linear Least Squares optimization algorithm. Results are shown as probability curves of valid convergence and ‘correct’ estimation. We use simulations to quantify the estimation error when using ionospheric models as initial conditions of the optimization algorithm. We also determine the contribution to the estimation process of different combinations of parameters known from the Plasma Line, the particular contribution of each plasma parameter, and the effect of increasing the level of uncertainty of the parameters known a priori. Results suggest that knowing a priori both electron density and electron temperature parameters allows an unambiguous estimation even at high fluctuation levels.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1002/arch.21557,

title = {Structural investigation of selective binding dynamics for the pheromone-binding protein 1 of the grapevine moth, Lobesia botrana},

author = {Herbert Venthur and Juan Machuca and Ricardo Godoy and Rubén Palma-Millanao and Jing-Jiang Zhou and Giovanni Larama and Leonardo Bardehle and Andrés Quiroz and Ricardo Ceballos and Ana Mutis},

url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/arch.21557},

doi = {10.1002/arch.21557},

journal = {Archives of Insect Biochemistry and Physiology},

volume = {0},

number = {0},

pages = {e21557},

abstract = {Abstract The European grapevine moth, Lobesia botrana (Denis & Schiffermüller), is a serious pest in vineyards in North and South America. Mating disruption techniques have been used to control and monitor L. botrana on the basis of its sexual communication. This needs a well-tuned olfactory system, in which it is believed that pheromone-binding proteins (PBPs) are key players that transport pheromones in the antennae of moths. In this study, the selectivity of a PBP, named as LbotPBP1, was tested by fluorescence binding assays against 11 sex pheromone components and 6 host plant volatiles. In addition, its binding mechanism was predicted on the basis of structural analyses by molecular docking and complex and steered molecular dynamics (SMD). Our results indicate that LbotPBP1 binds selectively to sex pheromone components over certain host plant volatiles, according to both in vitro and in silico tests. Thus, chain length (14 carbon atoms) and functional groups (i.e., alcohol and ester) appear to be key features for stable binding. Likewise, residues such as Phe12, Phe36, and Phe118 could participate in unspecific binding processes, whilst Ser9, Ser56, and Trp114 could participate in the specific recognition and stabilization of sex pheromones instead of host plant volatiles. Moreover, our SMD approach supported 11-dodecenyl acetate as the best ligand for LbotPBP1. Overall, the dynamics simulations, contact frequency analysis and SMD shed light on the binding mechanism of LbotPBP1 and could overcome the imprecision of molecular docking, supporting the in vitro binding assays. Finally, the role of LbotPBP1 in the chemical ecology of L. botrana is discussed.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1029/2019JC015206,

title = {Tsunami resonance and spatial pattern of natural oscillation modes with multiple resonators},

author = {R Aranguiz and P A Catálan and C Cecioni and G Bellotti and P Henriquez and J González},

url = {https://agupubs.onlinelibrary.wiley.com/doi/abs/10.1029/2019JC015206},

doi = {10.1029/2019JC015206},

journal = {Journal of Geophysical Research: Oceans},

volume = {0},

number = {ja},

abstract = {Abstract Tsunami resonance and coupled oscillation of shelf and bays modes has been reported to be important in tsunami wave amplification. The main objective of this work is to study the spatial pattern of natural oscillation modes and to analyze the influence of several resonators on the coast of the central Chile, which has a complex morphology with several bays, submarine canyons and a wide continental shelf. First, natural oscillation modes were computed by means of modal analysis of local and regional domains. Second, a dense network of tide gauges and pressure sensors was analyzed to obtain background spectra inside bays. Third, tsunami spectra were computed from both tsunami records and numerical simulations. The results show that the use of modal analysis and background and tsunami spectra is effective for identifying natural oscillation modes. In addition, a dense network of tide gauges is useful to validate the spatial pattern of these natural modes. It was observed that larger resonators and the shelf are important in coupling oscillation with local bays, such that large amplification can be observed. Finally, this analysis allowed the diverse effects of 2010 and 2011 tsunamis in the bays of central Chile to be explained, making it possible to better address tsunami mitigation measures and the preparedness of coastal communities.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{berlanga_formation_2017-1b,

title = {Formation of self-assembled monolayer of curcuminoid molecules on gold surfaces},

author = {Isadora Berlanga and Álvaro Etcheverry-Berríos and Andy Mella and Domingo Jullian and Victoria Alejandra Gómez and Núria Aliaga-Alcalde and Victor Fuenzalida and Marcos Flores and Monica Soler},

url = {http://dx.doi.org/doi:10.1016/j.apsusc.2016.09.077},

doi = {10.1016/j.apsusc.2016.09.077},

issn = {01694332},

volume = {392},

pages = {834--840},

abstract = {We investigated the formation of self-assembled monolayers of two thiophene curcuminoid molecules, 2-thphCCM (1) and 3-thphCCM (2), on polycrystalline gold substrates prepared by immersion of the surfaces in a solution of the molecules during 24 h. The functionalized surfaces were studied by scanning tunneling microscopy (STM) and X-ray photoelectron spectroscopy (XPS). Despite the fact that both molecules have the same composition and almost the same structure, these molecules exhibit different behavior on the gold surface, which can be explained by the different positions of the sulfur atoms in the terminal aromatic rings. In the case of molecule 1, the complete formation of a SAM can be observed after 24 h of immersion. In the case of molecule 2, the transition from flat-lying to upright configuration on the surface is still in process after 24 h of immersion. This is attributed to the fact that molecule 2 have the sulfur atoms more exposed than molecule 1.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{siddikov_gpds_2017b,

title = {GPDs from charged current meson production in $ep$ experiments},

author = {Marat Siddikov and Ivan Schmidt},

url = {http://arxiv.org/abs/1709.01405},

pages = {15},

abstract = {We suggest that generalized parton distributions can be probed in charged current meson production process, $eptextbackslashbackslashtotextbackslashbackslashnu_etextbackslashbackslashpitextasciicircum-p$. In contrast to pion photoproduction, this process is sensitive to the unpolarized GPDs $H,textbackslashbackslash,E$, and for this reason has a very small contamination by higher twist and Bethe-Heitler type contributions. Since all produced hadrons are charged, we expect that the kinematics of this process could be easily reconstructed. We estimated the cross-sections in the kinematics of upgraded 12 GeV Jefferson Laboratory experiments and found that thanks to large luminosity the process can be measured with reasonable statistics.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}