Publicaciones
Publicaciones agradeciendo al NLHPC por el aporte con capacidad de cómputo a sus proyectos de investigación.
961.
Cortés-Arriagada, Diego
Adsorption of polycyclic aromatic hydrocarbons onto graphyne: Comparisons with graphene Artículo de revista
En: International Journal of Quantum Chemistry, vol. 117, no 7, pp. e25346, 2017, ISSN: 00207608.
@article{cortes-arriagada_adsorption_2017,
title = {Adsorption of polycyclic aromatic hydrocarbons onto graphyne: Comparisons with graphene},
author = {Diego Cortés-Arriagada},
url = {http://doi.wiley.com/10.1002/qua.25346},
doi = {10.1002/qua.25346},
issn = {00207608},
year = {2017},
date = {2017-01-01},
journal = {International Journal of Quantum Chemistry},
volume = {117},
number = {7},
pages = {e25346},
abstract = {Density functional theory calculations were implemented to expand the knowledge about graph- yne and its interaction with polycyclic aromatic hydrocarbons (PAHs). Due to the porous character of graphyne, the adsorption strength of PAHs onto graphyne surfaces is expected to be lower with respect to graphene (a perfect p-extended system). However, there are not quantitative evi- dences for this assumption. This work shows that the adsorption strength of adsorbed PAHs onto g-graphyne nanosheets (GY) is weakened in 12223% with respect to the adsorption onto gra- phene, with a decrease of 10220% in the dispersive interactions. The adsorption energies (in eV) of the GY–PAH systems can be straightforward obtained as Eads/eV?0.033NH10.031NC,where NH and NC is the number of H and C atoms in the aromatic molecule, respectively. This equation predicts the binding energy of graphene–graphyne bilayers with a value of ?31 meV/atom. Analy- sis of the electronic properties shows that PAHs behaves as n-dopants for GY, introducing electrons in GY and also reducing its bandgap in up to ?0.5 eV. Strong acceptor or donor substi- tuted PAHs decrease the bandgap of g-graphyne in up to ?0.8 eV, with changes in its valence or conduction band, depending on the chemical nature of the adsorbate. Finally, these data will serve for future studies related to the bandgap engineering of graphyne surfaces by nonaggressive molecular doping, and for the development of graphyne-based materials with potential applica- tions in the removal of persistent aromatic pollutants.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Density functional theory calculations were implemented to expand the knowledge about graph- yne and its interaction with polycyclic aromatic hydrocarbons (PAHs). Due to the porous character of graphyne, the adsorption strength of PAHs onto graphyne surfaces is expected to be lower with respect to graphene (a perfect p-extended system). However, there are not quantitative evi- dences for this assumption. This work shows that the adsorption strength of adsorbed PAHs onto g-graphyne nanosheets (GY) is weakened in 12223% with respect to the adsorption onto gra- phene, with a decrease of 10220% in the dispersive interactions. The adsorption energies (in eV) of the GY–PAH systems can be straightforward obtained as Eads/eV?0.033NH10.031NC,where NH and NC is the number of H and C atoms in the aromatic molecule, respectively. This equation predicts the binding energy of graphene–graphyne bilayers with a value of ?31 meV/atom. Analy- sis of the electronic properties shows that PAHs behaves as n-dopants for GY, introducing electrons in GY and also reducing its bandgap in up to ?0.5 eV. Strong acceptor or donor substi- tuted PAHs decrease the bandgap of g-graphyne in up to ?0.8 eV, with changes in its valence or conduction band, depending on the chemical nature of the adsorbate. Finally, these data will serve for future studies related to the bandgap engineering of graphyne surfaces by nonaggressive molecular doping, and for the development of graphyne-based materials with potential applica- tions in the removal of persistent aromatic pollutants.
962.
Martínez-Cifuentes, Maximiliano; Cardona, Wilson; Saitz, Claudio; Weiss-López, Boris; Araya-Maturana, Ramiro
A Study about Regioisomeric Hydroquinones with Multiple Intramolecular Hydrogen Bonding Artículo de revista
En: Molecules, vol. 22, no 4, pp. 593, 2017, ISSN: 1420-3049.
@article{martinez-cifuentes_study_2017,
title = {A Study about Regioisomeric Hydroquinones with Multiple Intramolecular Hydrogen Bonding},
author = {Maximiliano Martínez-Cifuentes and Wilson Cardona and Claudio Saitz and Boris Weiss-López and Ramiro Araya-Maturana},
url = {http://www.mdpi.com/1420-3049/22/4/593},
doi = {10.3390/molecules22040593},
issn = {1420-3049},
year = {2017},
date = {2017-01-01},
journal = {Molecules},
volume = {22},
number = {4},
pages = {593},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
963.
Cabrera-Vives, Guillermo; Reyes, Ignacio; Förster, Francisco; Estévez, Pablo A; Maureira, Juan-Carlos
Deep-HiTS: Rotation Invariant Convolutional Neural Network for Transient Detection Artículo de revista
En: pp. 1–9, 2017, ISSN: 15384357.
@article{cabrera-vives_deep-hits:_2017,
title = {Deep-HiTS: Rotation Invariant Convolutional Neural Network for Transient Detection},
author = {Guillermo Cabrera-Vives and Ignacio Reyes and Francisco Förster and Pablo A Estévez and Juan-Carlos Maureira},
url = {http://arxiv.org/abs/1701.00458%0Ahttp://dx.doi.org/10.3847/1538-4357/836/1/97},
doi = {10.3847/1538-4357/836/1/97},
issn = {15384357},
year = {2017},
date = {2017-01-01},
pages = {1--9},
abstract = {We introduce Deep-HiTS, a rotation invariant convolutional neural network (CNN) model for classifying images of transients candidates into artifacts or real sources for the High cadence Transient Survey (HiTS). CNNs have the advantage of learning the features automatically from the data while achieving high performance. We compare our CNN model against a feature engineering approach using random forests (RF). We show that our CNN significantly outperforms the RF model reducing the error by almost half. Furthermore, for a fixed number of approximately 2,000 allowed false transient candidates per night we are able to reduce the miss-classified real transients by approximately 1/5. To the best of our knowledge, this is the first time CNNs have been used to detect astronomical transient events. Our approach will be very useful when processing images from next generation instruments such as the Large Synoptic Survey Telescope (LSST). We have made all our code and data available to the community for the sake of allowing further developments and comparisons at https://github.com/guille-c/Deep-HiTS.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
We introduce Deep-HiTS, a rotation invariant convolutional neural network (CNN) model for classifying images of transients candidates into artifacts or real sources for the High cadence Transient Survey (HiTS). CNNs have the advantage of learning the features automatically from the data while achieving high performance. We compare our CNN model against a feature engineering approach using random forests (RF). We show that our CNN significantly outperforms the RF model reducing the error by almost half. Furthermore, for a fixed number of approximately 2,000 allowed false transient candidates per night we are able to reduce the miss-classified real transients by approximately 1/5. To the best of our knowledge, this is the first time CNNs have been used to detect astronomical transient events. Our approach will be very useful when processing images from next generation instruments such as the Large Synoptic Survey Telescope (LSST). We have made all our code and data available to the community for the sake of allowing further developments and comparisons at https://github.com/guille-c/Deep-HiTS.
964.
Casanova, M; Menéndez-Proupin, E
Density functional theory study of defects in cadmium telluride: A PBC and QM/MM comparison Informe técnico
2017.
@techreport{casanova_density_2017,
title = {Density functional theory study of defects in cadmium telluride: A PBC and QM/MM comparison},
author = {M Casanova and E Menéndez-Proupin},
year = {2017},
date = {2017-01-01},
pages = {1},
abstract = {Quantum calculations based on density functional theory are used to study the electronic properties of tellurium vacancies in cadmium telluride (CdTe), which is used in photovoltaic solar cells. For Periodic Boundary Conditions (PBC) approach, a localized basis set all-electron calculation has been employed [1]. The geometric structure, energy and electronic properties of tellurium vacancy (VTe)arecalculated fordifferent charge states into a Cd256Te256 supercell. For QM/MM approach [2-3], Chemshell [4-5] package has been used to perform the vacancy formation energy using FHI-aims[1] and GULP[6] as libraries for QM and MM calculations, respectively. Preliminary results for the formation energy are reported.},
keywords = {},
pubstate = {published},
tppubtype = {techreport}
}
Quantum calculations based on density functional theory are used to study the electronic properties of tellurium vacancies in cadmium telluride (CdTe), which is used in photovoltaic solar cells. For Periodic Boundary Conditions (PBC) approach, a localized basis set all-electron calculation has been employed [1]. The geometric structure, energy and electronic properties of tellurium vacancy (VTe)arecalculated fordifferent charge states into a Cd256Te256 supercell. For QM/MM approach [2-3], Chemshell [4-5] package has been used to perform the vacancy formation energy using FHI-aims[1] and GULP[6] as libraries for QM and MM calculations, respectively. Preliminary results for the formation energy are reported.
965.
Martínez-Cifuentes, Maximiliano; Salazar, Ricardo; Ramírez-Rodríguez, Oney; Weiss-López, Boris; Araya-Maturana, Ramiro
Experimental and Theoretical Reduction Potentials of Some Biologically Active ortho-Carbonyl para-Quinones Artículo de revista
En: Molecules, vol. 22, no 4, pp. 577, 2017, ISSN: 1420-3049.
@article{martinez-cifuentes_experimental_2017,
title = {Experimental and Theoretical Reduction Potentials of Some Biologically Active ortho-Carbonyl para-Quinones},
author = {Maximiliano Martínez-Cifuentes and Ricardo Salazar and Oney Ramírez-Rodríguez and Boris Weiss-López and Ramiro Araya-Maturana},
url = {http://www.mdpi.com/1420-3049/22/4/577},
doi = {10.3390/molecules22040577},
issn = {1420-3049},
year = {2017},
date = {2017-01-01},
journal = {Molecules},
volume = {22},
number = {4},
pages = {577},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
966.
Pérez-Garrido, Alfonso; Girón-Rodríguez, Francisco; Bueno-Crespo, Andrés; Soto, Jesús; Pérez-Sánchez, Horacio; Helguera, Aliuska Morales
Fuzzy clustering as rational partition method for QSAR Artículo de revista
En: Chemometrics and Intelligent Laboratory Systems, vol. 166, no March, pp. 1–6, 2017, ISSN: 01697439.
@article{perez-garrido_fuzzy_2017,
title = {Fuzzy clustering as rational partition method for QSAR},
author = {Alfonso Pérez-Garrido and Francisco Girón-Rodríguez and Andrés Bueno-Crespo and Jesús Soto and Horacio Pérez-Sánchez and Aliuska Morales Helguera},
url = {http://linkinghub.elsevier.com/retrieve/pii/S0169743917301934},
doi = {10.1016/j.chemolab.2017.04.006},
issn = {01697439},
year = {2017},
date = {2017-01-01},
journal = {Chemometrics and Intelligent Laboratory Systems},
volume = {166},
number = {March},
pages = {1--6},
abstract = {Various methods are used to make the partition of data sets for QSAR development and model validation. In this work we used a fuzzy minimals partitioning and we compare this methodology with another rational partition methods like k-means clustering (KMS) and Minimal Test Set Dissimilarity (MTSD). For the development of QSAR models Ordinary Least Squares (OLS) and Extreme Learning Machine (ELM) methods were used. The generated QSAR equations were validated by the coefficient of determination of the internal leave one out (LOO) cross validation method QLOO 2 and then the coefficient of the external test set Qext 2 was compared between partition methods. The results of this comparison showed that using fuzzy minimal for big and structurally diverse data sets gave an applicability domain similar to KMS and a better predictability models than both methods, KMS and MTSD.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Various methods are used to make the partition of data sets for QSAR development and model validation. In this work we used a fuzzy minimals partitioning and we compare this methodology with another rational partition methods like k-means clustering (KMS) and Minimal Test Set Dissimilarity (MTSD). For the development of QSAR models Ordinary Least Squares (OLS) and Extreme Learning Machine (ELM) methods were used. The generated QSAR equations were validated by the coefficient of determination of the internal leave one out (LOO) cross validation method QLOO 2 and then the coefficient of the external test set Qext 2 was compared between partition methods. The results of this comparison showed that using fuzzy minimal for big and structurally diverse data sets gave an applicability domain similar to KMS and a better predictability models than both methods, KMS and MTSD.
967.
Prieto, Joaquin; Escala, Andres; Volonteri, Marta; Dubois, Yohan
How AGN and SNe feedback affect mass transport and black hole growth in high redshift galaxies Artículo de revista
En: arXiv, 2017, ISSN: 15384357.
@article{prieto_how_2017,
title = {How AGN and SNe feedback affect mass transport and black hole growth in high redshift galaxies},
author = {Joaquin Prieto and Andres Escala and Marta Volonteri and Yohan Dubois},
url = {http://arxiv.org/abs/1701.06172%0Ahttp://dx.doi.org/10.3847/1538-4357/aa5be5},
doi = {10.3847/1538-4357/aa5be5},
issn = {15384357},
year = {2017},
date = {2017-01-01},
journal = {arXiv},
abstract = {By using cosmological hydrodynamical simulations we study the effect of supernova (SN) and active galactic nuclei (AGN) feedback on the mass transport of gas on to galactic nuclei and the black hole (BH) growth down to redshift z∼6. We study the BH growth in relation with the mass transport processes associated with gravity and pressure torques, and how they are modified by feedback. Cosmological gas funelled through cold flows reaches the galactic outer region close to free-fall. Then torques associated to pressure triggered by gas turbulent motions produced in the circum-galactic medium by shocks and explosions from SNe are the main source of mass transport beyond the central ∼ 100 pc. Due to high concentrations of mass in the central galactic region, gravitational torques tend to be more important at high redshift. The combined effect of almost free-falling material and both gravity and pressure torques produces a mass accretion rate of order ∼ 1 M_sun/yr at ∼ pc scales. In the absence of SN feedback, AGN feedback alone does not affect significantly either star formation or BH growth until the BH reaches a sufficiently high mass of $textbackslashbackslashsim 10textasciicircum6$ M_sun to self-regulate. SN feedback alone, instead, decreases both stellar and BH growth. Finally, SN and AGN feedback in tandem efficiently quench the BH growth, while star formation remains at the levels set by SN feedback alone due to the small final BH mass, ∼ few 10textasciicircum5 M_sun. SNe create a more rarefied and hot environment where energy injection from the central AGN can accelerate the gas further.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
By using cosmological hydrodynamical simulations we study the effect of supernova (SN) and active galactic nuclei (AGN) feedback on the mass transport of gas on to galactic nuclei and the black hole (BH) growth down to redshift z∼6. We study the BH growth in relation with the mass transport processes associated with gravity and pressure torques, and how they are modified by feedback. Cosmological gas funelled through cold flows reaches the galactic outer region close to free-fall. Then torques associated to pressure triggered by gas turbulent motions produced in the circum-galactic medium by shocks and explosions from SNe are the main source of mass transport beyond the central ∼ 100 pc. Due to high concentrations of mass in the central galactic region, gravitational torques tend to be more important at high redshift. The combined effect of almost free-falling material and both gravity and pressure torques produces a mass accretion rate of order ∼ 1 M_sun/yr at ∼ pc scales. In the absence of SN feedback, AGN feedback alone does not affect significantly either star formation or BH growth until the BH reaches a sufficiently high mass of $textbackslashbackslashsim 10textasciicircum6$ M_sun to self-regulate. SN feedback alone, instead, decreases both stellar and BH growth. Finally, SN and AGN feedback in tandem efficiently quench the BH growth, while star formation remains at the levels set by SN feedback alone due to the small final BH mass, ∼ few 10textasciicircum5 M_sun. SNe create a more rarefied and hot environment where energy injection from the central AGN can accelerate the gas further.
968.
S., Aldo Muñoz; T., Aldo Tamburrino; Lara, Javier L; del Jesus, Manuel
Implementación en OpenFOAM de un modelo de descarga de relaves debido a una brecha en su muro de contención Proceedings Article
En: Congreso de Métodos Numéricos en Ingeniería CMN2017, pp. 2017, 2017.
@inproceedings{s._implementacion_2017,
title = {Implementación en OpenFOAM de un modelo de descarga de relaves debido a una brecha en su muro de contención},
author = {Aldo Muñoz S. and Aldo Tamburrino T. and Javier L Lara and Manuel del Jesus},
year = {2017},
date = {2017-01-01},
booktitle = {Congreso de Métodos Numéricos en Ingeniería CMN2017},
pages = {2017},
abstract = {En este trabajo se presentan resultados de la implementación numérica de un modelo matemático que resuelve flujo generado por una brecha en una presa de relaves (Tailings Dam Breach). Se conceptualiza al relave como una mezcla hiperconcentrada, que tiene un comportamiento no newtoniano al fluir. El modelo supone un lecho fijo y busca obtener el gasto másico de salida en el tiempo. Las ecuaciones de continuidad y momentum se integran en vertical y se imponen condiciones de flujo somero. La reología de la mezcla es considerada en los términos friccionales calculados en función de las condiciones locales del flujo. El modelo se implementa haciendo uso del software OpenFOAM. Se resuelven las ecuaciones mediante esquemas de volúmenes finitos, identificando en el dominio zonas de interfaz y zonas interiores. Las interfaces seco/mojado y movimiento/detención se resuelven mediante esquemas tipo Godunov con soluciones aproximadas para el problema de Riemann. El flujo en zonas interiores se resuelve mediante el solucionador PIMPLE (PISO + SIMPLE) condicionado a la solución en las interfaces. Se realiza la validación del modelo tanto para agua como para mezclas. Los casos de estudio corresponden a geometrías simples que permiten un análisis del desempeño numérico del acople de los distintos solucionadores, además de una fácil interpretación de los resultados del modelado.},
keywords = {},
pubstate = {published},
tppubtype = {inproceedings}
}
En este trabajo se presentan resultados de la implementación numérica de un modelo matemático que resuelve flujo generado por una brecha en una presa de relaves (Tailings Dam Breach). Se conceptualiza al relave como una mezcla hiperconcentrada, que tiene un comportamiento no newtoniano al fluir. El modelo supone un lecho fijo y busca obtener el gasto másico de salida en el tiempo. Las ecuaciones de continuidad y momentum se integran en vertical y se imponen condiciones de flujo somero. La reología de la mezcla es considerada en los términos friccionales calculados en función de las condiciones locales del flujo. El modelo se implementa haciendo uso del software OpenFOAM. Se resuelven las ecuaciones mediante esquemas de volúmenes finitos, identificando en el dominio zonas de interfaz y zonas interiores. Las interfaces seco/mojado y movimiento/detención se resuelven mediante esquemas tipo Godunov con soluciones aproximadas para el problema de Riemann. El flujo en zonas interiores se resuelve mediante el solucionador PIMPLE (PISO + SIMPLE) condicionado a la solución en las interfaces. Se realiza la validación del modelo tanto para agua como para mezclas. Los casos de estudio corresponden a geometrías simples que permiten un análisis del desempeño numérico del acople de los distintos solucionadores, además de una fácil interpretación de los resultados del modelado.
969.
Pareja-Barrueto, Claudia; Gomez, José; Villanelo, Felipe; Minogue, Peter; Berthoud, Viviana; Beye, Eric; Perez-Acle, Tomas
Structural characterization of the IC pocket in the human Cx50 hemichannel Miscelánea
2017.
@misc{https://doi.org/10.7490/f1000research.1114687.1,
title = {Structural characterization of the IC pocket in the human Cx50 hemichannel},
author = {Claudia Pareja-Barrueto and José Gomez and Felipe Villanelo and Peter Minogue and Viviana Berthoud and Eric Beye and Tomas Perez-Acle},
url = {https://f1000research.com/posters/6-1433},
doi = {10.7490/F1000RESEARCH.1114687.1},
year = {2017},
date = {2017-01-01},
publisher = {F1000Research},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
970.
Cancino, P; Paredes-García, V; Aliaga, C; Aguirre, P; Aravena, D; Spodine, E
Influence of the lanthanide (III) ion in [Cu3Ln2(oda)6(H2O)6]·nH2On (LnIII: La, Gd, Yb) catalysts on the heterogeneous oxidation of olefins Artículo de revista
En: Catal. Sci. Technol., vol. 7, no 1, pp. 231–242, 2017, ISSN: 2044-4753.
@article{cancino_influence_2017,
title = {Influence of the lanthanide (III) ion in [Cu3Ln2(oda)6(H2O)6]·nH2On (LnIII: La, Gd, Yb) catalysts on the heterogeneous oxidation of olefins},
author = {P Cancino and V Paredes-García and C Aliaga and P Aguirre and D Aravena and E Spodine},
url = {http://xlink.rsc.org/?DOI=C6CY02115H},
doi = {10.1039/C6CY02115H},
issn = {2044-4753},
year = {2017},
date = {2017-01-01},
journal = {Catal. Sci. Technol.},
volume = {7},
number = {1},
pages = {231--242},
abstract = {[Cu3Ln2IJoda)6IJH2O)6]·nH2On (LnIII: La, Gd, Yb; odaH2: oxydiacetic acid) are reported as reusable heteroge- neous catalysts in the oxidation of olefins. An influence of the LnIII ion on the catalytic performance of the series is observed, where the YbIII based framework presents a larger activity. The mentioned heteronuclear species are catalytically more active than the corresponding homonuclear catalyst [CuIJoda)2]·0.5H2On. The use of t-butyl hydroperoxide (TBHP) as an oxidant gave conversions between 73–63% for styrene oxi- dation and between 57–48% for cyclohexene in dichloroethane/water (DCE/H2O). In four cycles, the loss of catalytic activity was less than 10%. Experimental data permit the consideration of the redox active CuII centres as the initiators of radical species generated from TBHP, which are responsible for the oxidation process of the studied olefins. Electron paramagnetic resonance (EPR) spectra of the reaction solutions, obtained in the presence of the spin trap PBN (N-tert-butyl-α-phenylnitrone), corroborate radical species formation during the oxidation process. DFT calculations support an electronic influence of the LnIII ions on the reactivity of the CuII centre, associated with changes in the stabilization of the empty CuII 3dx2−y2 or- bital, affecting the reduction of CuII with TBHP to CuI. Model calculations employing several density func- tionals support a higher electron affinity in the CuGdMOF system in comparison to CuLaMOF. In this way, electronic structure calculations agree with the interesting observed trend of the influence of the second- ary metal centre (LnIII ions) on the properties of the active centre (CuII).},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
[Cu3Ln2IJoda)6IJH2O)6]·nH2On (LnIII: La, Gd, Yb; odaH2: oxydiacetic acid) are reported as reusable heteroge- neous catalysts in the oxidation of olefins. An influence of the LnIII ion on the catalytic performance of the series is observed, where the YbIII based framework presents a larger activity. The mentioned heteronuclear species are catalytically more active than the corresponding homonuclear catalyst [CuIJoda)2]·0.5H2On. The use of t-butyl hydroperoxide (TBHP) as an oxidant gave conversions between 73–63% for styrene oxi- dation and between 57–48% for cyclohexene in dichloroethane/water (DCE/H2O). In four cycles, the loss of catalytic activity was less than 10%. Experimental data permit the consideration of the redox active CuII centres as the initiators of radical species generated from TBHP, which are responsible for the oxidation process of the studied olefins. Electron paramagnetic resonance (EPR) spectra of the reaction solutions, obtained in the presence of the spin trap PBN (N-tert-butyl-α-phenylnitrone), corroborate radical species formation during the oxidation process. DFT calculations support an electronic influence of the LnIII ions on the reactivity of the CuII centre, associated with changes in the stabilization of the empty CuII 3dx2−y2 or- bital, affecting the reduction of CuII with TBHP to CuI. Model calculations employing several density func- tionals support a higher electron affinity in the CuGdMOF system in comparison to CuLaMOF. In this way, electronic structure calculations agree with the interesting observed trend of the influence of the second- ary metal centre (LnIII ions) on the properties of the active centre (CuII).
971.
Gómez-González, Borja; Francisco, Vitor; Montecinos, Rodrigo; García-Río, Luis
Investigation of the binding modes of a positively charged pillar[5]arene: internal and external guest complexation Artículo de revista
En: Org. Biomol. Chem., pp. 911–919, 2017, ISSN: 1477-0520.
@article{gomez-gonzalez_investigation_2017,
title = {Investigation of the binding modes of a positively charged pillar[5]arene: internal and external guest complexation},
author = {Borja Gómez-González and Vitor Francisco and Rodrigo Montecinos and Luis García-Río},
url = {http://xlink.rsc.org/?DOI=C6OB02573K},
doi = {10.1039/C6OB02573K},
issn = {1477-0520},
year = {2017},
date = {2017-01-01},
journal = {Org. Biomol. Chem.},
pages = {911--919},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
972.
Yar, Muhammad; Shahzadi, Lubna; Farooq, Ariba; Imran, Saima Jalil; Cerón-Carrasco, José P; Den-Haan, Helena; Kumar, Sanjay; Peña-García, Jorge; Pérez-Sánchez, Horacio; Grycova, Aneta; Dvorak, Zdenek; Vrzal, Radim
In vitro modulatory effects of functionalized pyrimidines and piperidine derivatives on Aryl hydrocarbon receptor (AhR) and glucocorticoid receptor (GR) activities Artículo de revista
En: Bioorganic Chemistry, vol. 71, pp. 285–293, 2017, ISSN: 10902120.
@article{yar_vitro_2017,
title = {In vitro modulatory effects of functionalized pyrimidines and piperidine derivatives on Aryl hydrocarbon receptor (AhR) and glucocorticoid receptor (GR) activities},
author = {Muhammad Yar and Lubna Shahzadi and Ariba Farooq and Saima Jalil Imran and José P Cerón-Carrasco and Helena Den-Haan and Sanjay Kumar and Jorge Peña-García and Horacio Pérez-Sánchez and Aneta Grycova and Zdenek Dvorak and Radim Vrzal},
url = {http://dx.doi.org/10.1016/j.bioorg.2017.02.013},
doi = {10.1016/j.bioorg.2017.02.013},
issn = {10902120},
year = {2017},
date = {2017-01-01},
journal = {Bioorganic Chemistry},
volume = {71},
pages = {285--293},
abstract = {The development of biologically active molecules based on molecular recognition is an attractive and challenging task in medicinal chemistry and the molecules that can activate/deactivate certain receptors are of great medical interest. In this contribution, selected pyrimidine/piperidine derivatives were synthesized and tested for the ability to activate/deactivate Aryl hydrocarbon receptor (AhR) and Glucocorticoid receptor (GR). Tested compounds are shown to activate the receptors but to much lesser extent than positive controls, dioxin and dexamethasone for Ahr and GR, respectively. However, some of them antagonized the positive controls action. Although further in vivo studies are needed to fully characterize the bioactivities of these compounds, the reported in vitro evidences demonstrate that they might be used as the modulators of AhR and GR activities.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The development of biologically active molecules based on molecular recognition is an attractive and challenging task in medicinal chemistry and the molecules that can activate/deactivate certain receptors are of great medical interest. In this contribution, selected pyrimidine/piperidine derivatives were synthesized and tested for the ability to activate/deactivate Aryl hydrocarbon receptor (AhR) and Glucocorticoid receptor (GR). Tested compounds are shown to activate the receptors but to much lesser extent than positive controls, dioxin and dexamethasone for Ahr and GR, respectively. However, some of them antagonized the positive controls action. Although further in vivo studies are needed to fully characterize the bioactivities of these compounds, the reported in vitro evidences demonstrate that they might be used as the modulators of AhR and GR activities.
973.
Siddikov, Marat; Schmidt, Iván
Loop corrections to pion and kaon neutrino production Artículo de revista
En: Physical Review D, vol. 95, no 1, pp. 013004, 2017, ISSN: 2470-0010.
@article{siddikov_loop_2017,
title = {Loop corrections to pion and kaon neutrino production},
author = {Marat Siddikov and Iván Schmidt},
url = {https://link.aps.org/doi/10.1103/PhysRevD.95.013004},
doi = {10.1103/PhysRevD.95.013004},
issn = {2470-0010},
year = {2017},
date = {2017-01-01},
journal = {Physical Review D},
volume = {95},
number = {1},
pages = {013004},
abstract = {In this paper, we study the next-to-leading-order corrections to deeply virtual pion and kaon production in neutrino experiments. We estimate these corrections in the kinematics of the Minerva experiment at Fermilab, and find that they are sizable and increase the leading-order cross section by up to a factor of 2. We provide a computational code which can be used for the evaluation of the cross sections, taking into account these corrections and employing various generalized parton distribution models.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
In this paper, we study the next-to-leading-order corrections to deeply virtual pion and kaon production in neutrino experiments. We estimate these corrections in the kinematics of the Minerva experiment at Fermilab, and find that they are sizable and increase the leading-order cross section by up to a factor of 2. We provide a computational code which can be used for the evaluation of the cross sections, taking into account these corrections and employing various generalized parton distribution models.
974.
Pérez, Carlos Francisco Pérez
Métodos de optimización bajo incertidumbre aplicados al problema de coordinación hidro-térmica chileno Tesis doctoral
Universidad de Chile, 2017.
@phdthesis{perez_perez_metodos_2017,
title = {Métodos de optimización bajo incertidumbre aplicados al problema de coordinación hidro-térmica chileno},
author = {Carlos Francisco Pérez Pérez},
year = {2017},
date = {2017-01-01},
school = {Universidad de Chile},
abstract = {El presente trabajo, trata sobre metodologías de resolución de problemas estocásticos multi-etapa. El objetivo es comparar el algoritmo Stochastic Dual Dynamic Programming (SDDP), con la metodología Progressive Hedging (PH). La diferencia entre metodologías radica en que SDDP corresponde a un algoritmo de descomposición vertical o por períodos, mientras que PH representa una metodología de descomposición horizontal o por escenarios. El estudio se desarrolla en el contexto eléctrico chileno, caracterizado por una red eléctrica compuesta por generadores, demandas y líneas de transmisión. Además de una red hídrica; en la que se modelan todos los generadores hidroeléctricos, flujos hídricos y capacidades de almacenamiento. Para realizar las pruebas, se utilizan instancias de distintos tamaños y horizontes de planicación, bajo el supuesto uninodal (todas las centrales eléctricas y demandas, conectadas a un mismo nodo) y multinodal. Las metodologías fueron testeadas mediante un árbol en común. Los resultados muestran que en general, SDDP presenta tiempos de ejecución mucho menores, atribuibles principal- mente al lenguaje de ejecución (Fortran vs Python). En cuanto a la exactitud de la solución, PH muestra un mejor desempeño, con diferencias poco significantes. Un segundo estudio, es la confrontación de generadores de árboles de escenarios. Se compa- ra la metodología actual (nombrada PLP), con dos generadores desarrollados íntegramente en esta investigación. Estas metodologías se basan en probabilidades condicionales por período, y llevan el nombre de Synth y NSG, que corresponden a generación de escenarios sintéticos e históricos, respectivamente. Una de las ventajas de estas metodologías es que consideran tanto la correlación espacial, como la correlación temporal. Bajo escenarios extremos, Synth muestra los menores costos operativos en un 60 % de las pruebas realizadas, obteniendo costos comparativos hasta un 7 % menores. Por otro lado, bajo escenarios promedios, existe un desempeño muy parecido entre los generadores Synth y PLP, donde PLP muestra mayores ahorros comparativos.},
keywords = {},
pubstate = {published},
tppubtype = {phdthesis}
}
El presente trabajo, trata sobre metodologías de resolución de problemas estocásticos multi-etapa. El objetivo es comparar el algoritmo Stochastic Dual Dynamic Programming (SDDP), con la metodología Progressive Hedging (PH). La diferencia entre metodologías radica en que SDDP corresponde a un algoritmo de descomposición vertical o por períodos, mientras que PH representa una metodología de descomposición horizontal o por escenarios. El estudio se desarrolla en el contexto eléctrico chileno, caracterizado por una red eléctrica compuesta por generadores, demandas y líneas de transmisión. Además de una red hídrica; en la que se modelan todos los generadores hidroeléctricos, flujos hídricos y capacidades de almacenamiento. Para realizar las pruebas, se utilizan instancias de distintos tamaños y horizontes de planicación, bajo el supuesto uninodal (todas las centrales eléctricas y demandas, conectadas a un mismo nodo) y multinodal. Las metodologías fueron testeadas mediante un árbol en común. Los resultados muestran que en general, SDDP presenta tiempos de ejecución mucho menores, atribuibles principal- mente al lenguaje de ejecución (Fortran vs Python). En cuanto a la exactitud de la solución, PH muestra un mejor desempeño, con diferencias poco significantes. Un segundo estudio, es la confrontación de generadores de árboles de escenarios. Se compa- ra la metodología actual (nombrada PLP), con dos generadores desarrollados íntegramente en esta investigación. Estas metodologías se basan en probabilidades condicionales por período, y llevan el nombre de Synth y NSG, que corresponden a generación de escenarios sintéticos e históricos, respectivamente. Una de las ventajas de estas metodologías es que consideran tanto la correlación espacial, como la correlación temporal. Bajo escenarios extremos, Synth muestra los menores costos operativos en un 60 % de las pruebas realizadas, obteniendo costos comparativos hasta un 7 % menores. Por otro lado, bajo escenarios promedios, existe un desempeño muy parecido entre los generadores Synth y PLP, donde PLP muestra mayores ahorros comparativos.
975.
Samith, V D; Ruíz-Fernández, A R; Bahamondes-Padilla, V E; Muñoz-Gacitúa, D; Ramos-Moore, E; Davis, S
Microcanonical molecular dynamics simulation of the vitreous phase transition of poly(binaphthylphosphazene) Artículo de revista
En: Journal of Non-Crystalline Solids, vol. 460, pp. 90–97, 2017, ISSN: 00223093.
@article{samith_microcanonical_2017,
title = {Microcanonical molecular dynamics simulation of the vitreous phase transition of poly(binaphthylphosphazene)},
author = {V D Samith and A R Ruíz-Fernández and V E Bahamondes-Padilla and D Muñoz-Gacitúa and E Ramos-Moore and S Davis},
url = {http://dx.doi.org/10.1016/j.jnoncrysol.2017.01.023},
doi = {10.1016/j.jnoncrysol.2017.01.023},
issn = {00223093},
year = {2017},
date = {2017-01-01},
journal = {Journal of Non-Crystalline Solids},
volume = {460},
pages = {90--97},
abstract = {Properties of poly(binaphthoxyphosphazene)s were investigated employing molecular dynamics simulations in the original microcanonical ensemble. In particular we have applied our methodology to the case of isotactic poly-(2,2´-dioxy-1,1´-binaphthylphosphazene) (P-DBNP) in order to estimate the vitreous transition temperature Tg, the energy barrier Δμβ for β-relaxation of the BNP unit, and the thermodynamic entropy of the system. According to our results, the transition is consistent with the Adam-Gibbs model and the specific rotation of α and β-relaxations, which varies significantly with the molecular weight Mw. Our results suggest a rapid interconversion between the different proportions of the chiral R and S repeating units (70% and 30%, respectively) of the non-isotactic copolymer below 523 K and a slow atropisomerization of the DBNP units above 523 K which, in agreement with recent predictions on glassy polymer matrices, becomes much faster as the temperature approaches Tg ∼ 573 K.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Properties of poly(binaphthoxyphosphazene)s were investigated employing molecular dynamics simulations in the original microcanonical ensemble. In particular we have applied our methodology to the case of isotactic poly-(2,2´-dioxy-1,1´-binaphthylphosphazene) (P-DBNP) in order to estimate the vitreous transition temperature Tg, the energy barrier Δμβ for β-relaxation of the BNP unit, and the thermodynamic entropy of the system. According to our results, the transition is consistent with the Adam-Gibbs model and the specific rotation of α and β-relaxations, which varies significantly with the molecular weight Mw. Our results suggest a rapid interconversion between the different proportions of the chiral R and S repeating units (70% and 30%, respectively) of the non-isotactic copolymer below 523 K and a slow atropisomerization of the DBNP units above 523 K which, in agreement with recent predictions on glassy polymer matrices, becomes much faster as the temperature approaches Tg ∼ 573 K.
976.
Paredes-Arroyo, C; Guzmán, R
Nonequilibrium molecular dynamics simulation of a dense confined nanofluid: Wall-nanoparticle interaction effects Artículo de revista
En: Computational Materials Science, vol. 131, pp. 11–20, 2017, ISSN: 09270256.
@article{paredes-arroyo_nonequilibrium_2017,
title = {Nonequilibrium molecular dynamics simulation of a dense confined nanofluid: Wall-nanoparticle interaction effects},
author = {C Paredes-Arroyo and R Guzmán},
url = {http://dx.doi.org/10.1016/j.commatsci.2017.01.018},
doi = {10.1016/j.commatsci.2017.01.018},
issn = {09270256},
year = {2017},
date = {2017-01-01},
journal = {Computational Materials Science},
volume = {131},
pages = {11--20},
abstract = {In this article, we focus on the effects of wall-colloidal particle interaction intensity on both fluid and colloidal particles density profiles. Non-equilibrium molecular dynamics simulations were used to study a nanofluid confined between two explicit walls. Simulations were conducted keeping each wall at different temperatures by establishing a temperature gradient through a colloidal suspension. All interactions between walls, colloidal particles and fluid particles were explicitly considered in the simulations. We conclude that wall-nanoparticles interactions play a role on the features of both density and temperature profiles of nanofluids under confinement.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
In this article, we focus on the effects of wall-colloidal particle interaction intensity on both fluid and colloidal particles density profiles. Non-equilibrium molecular dynamics simulations were used to study a nanofluid confined between two explicit walls. Simulations were conducted keeping each wall at different temperatures by establishing a temperature gradient through a colloidal suspension. All interactions between walls, colloidal particles and fluid particles were explicitly considered in the simulations. We conclude that wall-nanoparticles interactions play a role on the features of both density and temperature profiles of nanofluids under confinement.
977.
Martédnez-Cifuentes, Maximiliano; Weiss-L'f3pez, Boris; Araya-Maturana, Ramiro
Theoretical Study about the Effect of Halogen Substitution on the Reactivity of Antitumor 3-Formylchromones and Their Free Radicals Artículo de revista
En: Journal of Chemistry, vol. 2017, pp. 1–5, 2017.
@article{MartnezCifuentes2017,
title = {Theoretical Study about the Effect of Halogen Substitution on the Reactivity of Antitumor 3-Formylchromones and Their Free Radicals},
author = {Maximiliano Martédnez-Cifuentes and Boris Weiss-L'f3pez and Ramiro Araya-Maturana},
url = {https://doi.org/10.1155/2017/9254831},
doi = {10.1155/2017/9254831},
year = {2017},
date = {2017-01-01},
journal = {Journal of Chemistry},
volume = {2017},
pages = {1--5},
publisher = {Hindawi Limited},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
978.
Rauf, Abdur; Hadda, Taibi Ben; Uddin, Ghias; Cerón-Carrasco, José P; Peña-García, Jorge; Pérez-Sánchez, Horacio; Khan, Haroon; Bawazeer, Saud; Patel, Seema; Mubarak, Mohammad S; Abu-Izneid, Tareq; Mabkhot, Yahia Nasser
Sedative-hypnotic-like effect and molecular docking of di-naphthodiospyrol from Diospyros lotus in an animal model Artículo de revista
En: Biomedicine and Pharmacotherapy, vol. 88, pp. 109–113, 2017, ISSN: 19506007.
@article{rauf_sedative-hypnotic-like_2017,
title = {Sedative-hypnotic-like effect and molecular docking of di-naphthodiospyrol from Diospyros lotus in an animal model},
author = {Abdur Rauf and Taibi Ben Hadda and Ghias Uddin and José P Cerón-Carrasco and Jorge Peña-García and Horacio Pérez-Sánchez and Haroon Khan and Saud Bawazeer and Seema Patel and Mohammad S Mubarak and Tareq Abu-Izneid and Yahia Nasser Mabkhot},
url = {http://dx.doi.org/10.1016/j.biopha.2017.01.043},
doi = {10.1016/j.biopha.2017.01.043},
issn = {19506007},
year = {2017},
date = {2017-01-01},
journal = {Biomedicine and Pharmacotherapy},
volume = {88},
pages = {109--113},
abstract = {Background Diospyros lotus Linn commonly known as date-plum, or Caucasian persimmon has multiple uses in folk medicine. Various parts of this plant is used for alleviating lumbago, dysponea, hemorrhage, insomnia, and hiccup. The plant extracts possess a variety of biological activities, such as anti-inflammatory, sedative, febrifuge, anti-microbial, vermifuge, and anti-hypertensive. Aim/hypothesis The aim of the present work is to investigate the sedative-hypnotic effect of a rare dimeric napthoquione 1 obtained from the chloroform soluble fraction of D. lotus extracts. Methods Compound 1, di-naphthodiospyrol at 5, 10, and 15 mg/kg intraperitoneal doses was assessed for its in vivo sedative effect in an open-field using a phenobarbitone-induced sleeping time model. The geometry of di-naphthodiospyrol was also optimized with the aid of density functional theory. In addition, molecular docking of compound 1 was performed with the receptor GABAA. Results The animal protocol-based assay showed significant sedative-hypnotic-like effects of compound 1 at various test doses (5, 10, and 15??mg/kg i.p.). Docking studies indicated that this compound interacts strongly with important residues in receptor GABAA. Conclusions Results from this investigation reveal that compound 1 possesses sedative-hypnotic- like properties which can be of interest in therapeutic research.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Background Diospyros lotus Linn commonly known as date-plum, or Caucasian persimmon has multiple uses in folk medicine. Various parts of this plant is used for alleviating lumbago, dysponea, hemorrhage, insomnia, and hiccup. The plant extracts possess a variety of biological activities, such as anti-inflammatory, sedative, febrifuge, anti-microbial, vermifuge, and anti-hypertensive. Aim/hypothesis The aim of the present work is to investigate the sedative-hypnotic effect of a rare dimeric napthoquione 1 obtained from the chloroform soluble fraction of D. lotus extracts. Methods Compound 1, di-naphthodiospyrol at 5, 10, and 15 mg/kg intraperitoneal doses was assessed for its in vivo sedative effect in an open-field using a phenobarbitone-induced sleeping time model. The geometry of di-naphthodiospyrol was also optimized with the aid of density functional theory. In addition, molecular docking of compound 1 was performed with the receptor GABAA. Results The animal protocol-based assay showed significant sedative-hypnotic-like effects of compound 1 at various test doses (5, 10, and 15??mg/kg i.p.). Docking studies indicated that this compound interacts strongly with important residues in receptor GABAA. Conclusions Results from this investigation reveal that compound 1 possesses sedative-hypnotic- like properties which can be of interest in therapeutic research.
979.
Wagemann, Enrique Ignacio; Oyarzua, Elton; Walther, Jens Honore; Zambrano, Harvey Alexander
Slip divergence of water flow in graphene nanochannels: The role of chirality Artículo de revista
En: Phys. Chem. Chem. Phys., vol. 19, pp. 8646–8652, 2017, ISSN: 1463-9076.
@article{wagemann_slip_2017,
title = {Slip divergence of water flow in graphene nanochannels: The role of chirality},
author = {Enrique Ignacio Wagemann and Elton Oyarzua and Jens Honore Walther and Harvey Alexander Zambrano},
url = {http://pubs.rsc.org/en/Content/ArticleLanding/2017/CP/C6CP07755B},
doi = {10.1039/C6CP07755B},
issn = {1463-9076},
year = {2017},
date = {2017-01-01},
journal = {Phys. Chem. Chem. Phys.},
volume = {19},
pages = {8646--8652},
abstract = {Graphene has attracted considerable attention due to its characteristics as a 2D material and its fascinating properties, providing a potential building block for nanofabrication. In nanochannels the solid–liquid interface plays a non-negligible role in determining the fluid dynamics. Therefore, for an optimal design of nanofluidic devices, a comprehensive understanding of the slippage in a water flow confined between graphene walls is important. In nanoconfinement, experimental and computational studies have found the slip length to increase nonlinearly when the shear rate is larger than a critical value. Here, by conducting molecular dynamics simulations, we study the influence of the graphene crystallographic orientation on the slip boundary conditions inside a nanoslit channel. The flow in channels with heights of 2.0, 2.4 and 2.8 nm is driven parallel to the zig-zag and arm-chair crystallographic directions. We extract flow rates, velocity profiles, slip velocities and slip lengths. The slip velocity displays a linear relationship to the shear stress up to a critical value, which is not size dependent. Moreover, the slip length is found to be shear stress dependent above a critical shear stress value of 0.4 MPa. Furthermore, our results indicate that after this critical shear stress is reached, the flow rates are significantly influenced (up to 10%) by the particular orientation of the graphene topology.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Graphene has attracted considerable attention due to its characteristics as a 2D material and its fascinating properties, providing a potential building block for nanofabrication. In nanochannels the solid–liquid interface plays a non-negligible role in determining the fluid dynamics. Therefore, for an optimal design of nanofluidic devices, a comprehensive understanding of the slippage in a water flow confined between graphene walls is important. In nanoconfinement, experimental and computational studies have found the slip length to increase nonlinearly when the shear rate is larger than a critical value. Here, by conducting molecular dynamics simulations, we study the influence of the graphene crystallographic orientation on the slip boundary conditions inside a nanoslit channel. The flow in channels with heights of 2.0, 2.4 and 2.8 nm is driven parallel to the zig-zag and arm-chair crystallographic directions. We extract flow rates, velocity profiles, slip velocities and slip lengths. The slip velocity displays a linear relationship to the shear stress up to a critical value, which is not size dependent. Moreover, the slip length is found to be shear stress dependent above a critical shear stress value of 0.4 MPa. Furthermore, our results indicate that after this critical shear stress is reached, the flow rates are significantly influenced (up to 10%) by the particular orientation of the graphene topology.
980.
Flores, Mauricio A; Menéndez-Proupin, Eduardo; Orellana, Walter; Peña, Juan L
Sn-doped CdTe as promising intermediate-band photovoltaic material Artículo de revista
En: Journal of Physics D: Applied Physics, vol. 50, no 3, pp. 035501, 2017, ISSN: 0022-3727.
@article{flores_sn-doped_2017,
title = {Sn-doped CdTe as promising intermediate-band photovoltaic material},
author = {Mauricio A Flores and Eduardo Menéndez-Proupin and Walter Orellana and Juan L Peña},
url = {http://stacks.iop.org/0022-3727/50/i=3/a=035501?key=crossref.21703a78a274ca7d2d0ca469f83d0e50},
doi = {10.1088/1361-6463/50/3/035501},
issn = {0022-3727},
year = {2017},
date = {2017-01-01},
journal = {Journal of Physics D: Applied Physics},
volume = {50},
number = {3},
pages = {035501},
abstract = {The formation energies, charge transition levels and quasiparticle defect states of several tin-related impurities are investigated within the DFT + GW formalism. The optical spectrum obtained from the solution of the Bethe–Salpeter equation shows that the absorption strongly increases in the sub-bandgap region after doping, suggesting a two-step photoexcitation process that facilitates transitions from photons with insufficient energy to cause direct transitions from the valence to the conduction band via an intermediate-band. We propose Sn-doped CdTe as a promising candidate for the development of high-efficiency solar cells, which could potentially overcome the Shockley–Queisser limit.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The formation energies, charge transition levels and quasiparticle defect states of several tin-related impurities are investigated within the DFT + GW formalism. The optical spectrum obtained from the solution of the Bethe–Salpeter equation shows that the absorption strongly increases in the sub-bandgap region after doping, suggesting a two-step photoexcitation process that facilitates transitions from photons with insufficient energy to cause direct transitions from the valence to the conduction band via an intermediate-band. We propose Sn-doped CdTe as a promising candidate for the development of high-efficiency solar cells, which could potentially overcome the Shockley–Queisser limit.
981.
Valencia, F J; Vega, H; Rogan, J
Stability of Hollow Iron Nanoparticles Informe técnico
2017.
@techreport{valencia_stability_2017,
title = {Stability of Hollow Iron Nanoparticles},
author = {F J Valencia and H Vega and J Rogan},
year = {2017},
date = {2017-01-01},
pages = {1--3},
abstract = {In this work we studied thermal and properties of Fe hollow Nanoparticles (hNP). Thermal stability at 300 K was studied, by means of large scale atomistic simulation, for hNP with up to 5.0 millions atoms and diameters lower than 100 nm. We construct a stability diagram in function of aspect ratio A and thickness 4w where we define the transition from stable to half-stable by the relation A≤ 2w+3. Beyond this limit crystalline hNP collapses in half stable hNP, showing a different failure mechanism in comparison with fcc hNP.},
keywords = {},
pubstate = {published},
tppubtype = {techreport}
}
In this work we studied thermal and properties of Fe hollow Nanoparticles (hNP). Thermal stability at 300 K was studied, by means of large scale atomistic simulation, for hNP with up to 5.0 millions atoms and diameters lower than 100 nm. We construct a stability diagram in function of aspect ratio A and thickness 4w where we define the transition from stable to half-stable by the relation A≤ 2w+3. Beyond this limit crystalline hNP collapses in half stable hNP, showing a different failure mechanism in comparison with fcc hNP.
982.
Kopeliovich, B Z; Schmidt, Ivan; Siddikov, M
Suppression vs enhancement of heavy quarkonia in pA collisions Artículo de revista
En: 2017.
@article{kopeliovich_suppression_2017,
title = {Suppression vs enhancement of heavy quarkonia in pA collisions},
author = {B Z Kopeliovich and Ivan Schmidt and M Siddikov},
url = {http://arxiv.org/abs/1701.07134},
year = {2017},
date = {2017-01-01},
abstract = {We describe production of heavy quarkonia in pA collisions within the dipole approach, assuming dominance of the perturbative color-singlet mechanism (CSM) in the $p_T$-integrated cross section. Although accounting for a nonzero heavy $Q$-$textbackslashbackslashbar Q$ separation is a higher twist correction, usually neglected, we found it to be the dominant source of nuclear effects, significantly exceeding the effects of leading twist gluon shadowing and energy loss. Moreover, this contribution turns out to be the most reliably predicted, relying on the precise measurements of the dipole cross section at HERA. The nuclear suppression of quarkonia has been anticipated to become stronger with energy, because the dipole cross section steeply rises. However, the measured nuclear effects remain essentially unchanged within the energy range from RHIC to the LHC. A novel production mechanism is proposed, which enhances the charmonium yield. Nuclear effects for the production of $J/textbackslashbackslashpsi$, $textbackslashbackslashpsi(2S)$, $textbackslashbackslashUpsilon(1S)$ and $textbackslashbackslashUpsilon(2S)$ are calculated, in agreement with data from RHIC and LHC. The dipole description offers a unique explanation for the observed significant nuclear suppression of $textbackslashbackslashpsi(2S)$ to $J/textbackslashbackslashpsi$ ratio, related to the nontrivial features of the $textbackslashbackslashpsi(2S)$ wave function.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
We describe production of heavy quarkonia in pA collisions within the dipole approach, assuming dominance of the perturbative color-singlet mechanism (CSM) in the $p_T$-integrated cross section. Although accounting for a nonzero heavy $Q$-$textbackslashbackslashbar Q$ separation is a higher twist correction, usually neglected, we found it to be the dominant source of nuclear effects, significantly exceeding the effects of leading twist gluon shadowing and energy loss. Moreover, this contribution turns out to be the most reliably predicted, relying on the precise measurements of the dipole cross section at HERA. The nuclear suppression of quarkonia has been anticipated to become stronger with energy, because the dipole cross section steeply rises. However, the measured nuclear effects remain essentially unchanged within the energy range from RHIC to the LHC. A novel production mechanism is proposed, which enhances the charmonium yield. Nuclear effects for the production of $J/textbackslashbackslashpsi$, $textbackslashbackslashpsi(2S)$, $textbackslashbackslashUpsilon(1S)$ and $textbackslashbackslashUpsilon(2S)$ are calculated, in agreement with data from RHIC and LHC. The dipole description offers a unique explanation for the observed significant nuclear suppression of $textbackslashbackslashpsi(2S)$ to $J/textbackslashbackslashpsi$ ratio, related to the nontrivial features of the $textbackslashbackslashpsi(2S)$ wave function.
983.
Araya-maturana, Ramiro
Theoretical Study about the Effect of Halogen Substitution on the Reactivity of Antitumor 3-Formylchromones and Their Free Radicals Artículo de revista
En: Journal of Chemistry Volume, vol. 2017, no Volume 2017, Article ID 9254831, pp. 5, 2017.
@article{araya-maturana_theoretical_2017,
title = {Theoretical Study about the Effect of Halogen Substitution on the Reactivity of Antitumor 3-Formylchromones and Their Free Radicals},
author = {Ramiro Araya-maturana},
url = {https://doi.org/10.1155/2017/9254831},
year = {2017},
date = {2017-01-01},
journal = {Journal of Chemistry Volume},
volume = {2017},
number = {Volume 2017, Article ID 9254831},
pages = {5},
abstract = {Te mandatory presence of a chlorine atom on the aromatic ring of 6-hydroxy-3-formyl angular chromones, on the respiration inhibition of mammary carcinoma mouse, is explained through a computational study of these compounds. Tis study analyzes the reactivity of the neutralmolecules and their free radicals, in gas phase andwithwater solvation, incorporated by the polarizable continuum medium (PCM) approach. Electrophilic reactivities were evaluated using Fukui (푓+)and Parr (푃+) functions. Te stabilities of radical species formed by the abstraction of a hydrogen atomfromtheO-H bondwere evaluated by bond dissociation enthalpy (BDE) and spin density (SD) calculations. Tis study has potential implications for the design of chromone analogues as anticancer compounds.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Te mandatory presence of a chlorine atom on the aromatic ring of 6-hydroxy-3-formyl angular chromones, on the respiration inhibition of mammary carcinoma mouse, is explained through a computational study of these compounds. Tis study analyzes the reactivity of the neutralmolecules and their free radicals, in gas phase andwithwater solvation, incorporated by the polarizable continuum medium (PCM) approach. Electrophilic reactivities were evaluated using Fukui (푓+)and Parr (푃+) functions. Te stabilities of radical species formed by the abstraction of a hydrogen atomfromtheO-H bondwere evaluated by bond dissociation enthalpy (BDE) and spin density (SD) calculations. Tis study has potential implications for the design of chromone analogues as anticancer compounds.
984.
Menéndez-Proupin, E; Ríos-González, J A; Pena, J A
Theoretical study of bismuth-doped cadmium telluride Informe técnico
2017.
@techreport{menendez-proupin_theoretical_2017,
title = {Theoretical study of bismuth-doped cadmium telluride},
author = {E Menéndez-Proupin and J A Ríos-González and J A Pena},
year = {2017},
date = {2017-01-01},
abstract = {Cadmium telluride heavily doped with bismuth has been proposed as an absorber with an intermediate band for solar cells. Increase in the photocurrent has been shown recently, although the overall cell efficiency has not improved [1]. In this work, we study the electronic structure and the formation energies of the defects associated to bismuth impurities. We have performed electronic structure calculations within generalized density functional theory, using the exchange-correlation functional HSE(w),where the range-separation parameter w has been tuned to reproduce the CdTe bandgap. Improving upon previous reports [2], we have included the spin-orbit interaction, which modifies the structure of the valence band and the energy levels of bismuth. We have found that interstitial Bi (Bii) tends to occupy Cd vacancies, cadmium substitution (BiCd) creates single donor level, while tellurium substitution (BiTe) is a shallow single acceptor. We investigate the interaction between these point defects and how can they be combined to create a partially filled intermediate band.},
keywords = {},
pubstate = {published},
tppubtype = {techreport}
}
Cadmium telluride heavily doped with bismuth has been proposed as an absorber with an intermediate band for solar cells. Increase in the photocurrent has been shown recently, although the overall cell efficiency has not improved [1]. In this work, we study the electronic structure and the formation energies of the defects associated to bismuth impurities. We have performed electronic structure calculations within generalized density functional theory, using the exchange-correlation functional HSE(w),where the range-separation parameter w has been tuned to reproduce the CdTe bandgap. Improving upon previous reports [2], we have included the spin-orbit interaction, which modifies the structure of the valence band and the energy levels of bismuth. We have found that interstitial Bi (Bii) tends to occupy Cd vacancies, cadmium substitution (BiCd) creates single donor level, while tellurium substitution (BiTe) is a shallow single acceptor. We investigate the interaction between these point defects and how can they be combined to create a partially filled intermediate band.
985.
Pereira, Jordi; Vásquez, Óscar C
The single machine weighted mean squared deviation problem Artículo de revista
En: European Journal of Operational Research, vol. 261, no 2, pp. 515–529, 2017, ISSN: 03772217.
@article{pereira_single_2017,
title = {The single machine weighted mean squared deviation problem},
author = {Jordi Pereira and Óscar C Vásquez},
url = {http://dx.doi.org/10.1016/j.ejor.2017.03.001},
doi = {10.1016/j.ejor.2017.03.001},
issn = {03772217},
year = {2017},
date = {2017-01-01},
journal = {European Journal of Operational Research},
volume = {261},
number = {2},
pages = {515--529},
abstract = {This paper studies a single machine problem related to the Just-In-Time (JIT) production objective in which the goal is to minimize the sum of weighted mean squared deviation of the completion times with respect to a common due date. In order to solve the problem, several structural and dominance properties of the optimal solution are investigated. These properties are then integrated within a branch-and-cut approach to solve a time-indexed formulation of the problem. The results of a computational experiment with the proposed algorithm show that the method is able to optimally solve instances with up to 300 jobs within reduced running times, improving other integer programming approaches.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
This paper studies a single machine problem related to the Just-In-Time (JIT) production objective in which the goal is to minimize the sum of weighted mean squared deviation of the completion times with respect to a common due date. In order to solve the problem, several structural and dominance properties of the optimal solution are investigated. These properties are then integrated within a branch-and-cut approach to solve a time-indexed formulation of the problem. The results of a computational experiment with the proposed algorithm show that the method is able to optimally solve instances with up to 300 jobs within reduced running times, improving other integer programming approaches.
986.
Aragonès, Albert C; Aravena, Daniel; Valverde-Muñoz, Francisco J; Real, José Antonio; Sanz, Fausto; Díez-Pérez, Ismael; Ruiz, Eliseo
Metal-Controlled Magnetoresistance at Room Temperature in Single-Molecule Devices Artículo de revista
En: Journal of the American Chemical Society, vol. 139, no 16, pp. 5768–5778, 2017, ISSN: 0002-7863.
@article{aragones_metal-controlled_2017,
title = {Metal-Controlled Magnetoresistance at Room Temperature in Single-Molecule Devices},
author = {Albert C Aragonès and Daniel Aravena and Francisco J Valverde-Muñoz and José Antonio Real and Fausto Sanz and Ismael Díez-Pérez and Eliseo Ruiz},
url = {http://pubs.acs.org/doi/abs/10.1021/jacs.6b11166},
doi = {10.1021/jacs.6b11166},
issn = {0002-7863},
year = {2017},
date = {2017-01-01},
journal = {Journal of the American Chemical Society},
volume = {139},
number = {16},
pages = {5768--5778},
abstract = {The appropriate choice of the transition metal complex and metal surface electronic structure opens the possibility to control the spin of the charge carriers through the resulting hybrid molecule/metal spinterface in a single-molecule electrical contact at room temperature. The single-molecule conductance of a Au/molecule/Ni junction can be switched by flipping the magnetization direction of the ferromagnetic electrode. The requirements of the molecule are not just the presence of unpaired electrons, the electronic configuration of the metal centre have to provide occupied or empty orbitals that strongly interact with the junction metal electrodes and that are close in energy to their Fermi levels for one of the electronic spins only. The key ingredient for the metal surface is to provide an efficient spin texture induced by the spin-orbit coupling in the topological surface states that results in an efficient spin-dependent interaction with the orbitals of the molecule. The strong magnetoresistance effe...},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The appropriate choice of the transition metal complex and metal surface electronic structure opens the possibility to control the spin of the charge carriers through the resulting hybrid molecule/metal spinterface in a single-molecule electrical contact at room temperature. The single-molecule conductance of a Au/molecule/Ni junction can be switched by flipping the magnetization direction of the ferromagnetic electrode. The requirements of the molecule are not just the presence of unpaired electrons, the electronic configuration of the metal centre have to provide occupied or empty orbitals that strongly interact with the junction metal electrodes and that are close in energy to their Fermi levels for one of the electronic spins only. The key ingredient for the metal surface is to provide an efficient spin texture induced by the spin-orbit coupling in the topological surface states that results in an efficient spin-dependent interaction with the orbitals of the molecule. The strong magnetoresistance effe...
987.
Cortés-Arriagada, Diego; Villegas-Escobar, Nery
A DFT analysis of the adsorption of nitrogen oxides on Fe-doped graphene, and the electric field induced desorption Artículo de revista
En: Applied Surface Science, 2017.
@article{cortes-arriagada_dft_2017,
title = {A DFT analysis of the adsorption of nitrogen oxides on Fe-doped graphene, and the electric field induced desorption},
author = {Diego Cortés-Arriagada and Nery Villegas-Escobar},
url = {http://www.sciencedirect.com/science/article/pii/S0169433217315179#},
doi = {10.1016/j.apsusc.2017.05.162},
year = {2017},
date = {2017-01-01},
journal = {Applied Surface Science},
abstract = {Density functional theory calculations were carried out to study the adsorption and sensing properties of Fe-doped graphene nanosheets (FeG) toward nitrogen oxides (NO, NO2, and N2O). The results indicated the adsorption of nitrogen oxides is significantly increased onto FeG compared to pristine graphene, reaching adsorption energies of 1.1–2.2eV, even with a high stability at room temperature. As a result of the larger charge transfer and strong chemical binding, the bandgap of the adsorbent-adsorbate systems is increased in up to 0.5eV with respect to the free FeG, indicating that FeG is highly sensitive to nitrogen oxides. It was also evidenced the adsorption and sensing properties remain even in the presence O2 currents for N2O, where a co-adsorption mechanism was analyzed. Besides, NO2 is capable to induce the larger magnetization of FeG. Finally, positive electric fields of at least 0.04 a.u. decrease the stability of the adsorbent-adsorbate interactions, inducing the desorption process. Therefore, FeG emerges as a promising low-dimensional material with excellent adsorption and sensing properties to be applied in solid state sensors of nitrogen oxides, where electric fields can be used as a strategy for the FeG reactivation in repetitive sensing applications.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Density functional theory calculations were carried out to study the adsorption and sensing properties of Fe-doped graphene nanosheets (FeG) toward nitrogen oxides (NO, NO2, and N2O). The results indicated the adsorption of nitrogen oxides is significantly increased onto FeG compared to pristine graphene, reaching adsorption energies of 1.1–2.2eV, even with a high stability at room temperature. As a result of the larger charge transfer and strong chemical binding, the bandgap of the adsorbent-adsorbate systems is increased in up to 0.5eV with respect to the free FeG, indicating that FeG is highly sensitive to nitrogen oxides. It was also evidenced the adsorption and sensing properties remain even in the presence O2 currents for N2O, where a co-adsorption mechanism was analyzed. Besides, NO2 is capable to induce the larger magnetization of FeG. Finally, positive electric fields of at least 0.04 a.u. decrease the stability of the adsorbent-adsorbate interactions, inducing the desorption process. Therefore, FeG emerges as a promising low-dimensional material with excellent adsorption and sensing properties to be applied in solid state sensors of nitrogen oxides, where electric fields can be used as a strategy for the FeG reactivation in repetitive sensing applications.
988.
Slater, Paula G; Gysling, Katia; Lagos, Carlos F; Gysling, Katia; Lagos, Carlos F
Molecular modeling of structures and interaction of human CRF binding protein and CRF type-2 receptor Artículo de revista
En: Frontiers in Endocrinology, pp. 13, 2017.
@article{slater_molecular_2017,
title = {Molecular modeling of structures and interaction of human CRF binding protein and CRF type-2 receptor},
author = {Paula G Slater and Katia Gysling and Carlos F Lagos and Katia Gysling and Carlos F Lagos},
year = {2017},
date = {2017-01-01},
journal = {Frontiers in Endocrinology},
pages = {13},
abstract = {The corticotropin releasing factor (CRF) family is a key mediator in stress response and addictive 24 behavior. The CRF family includes four peptides: CRF, Urocortins I-III, a protein that binds CRF 25 with high affinity (CRF-BP), and two class-B G-protein coupled receptors CRF1R and CRF2R. CRF- 26 BP is a secreted protein without significant sequence homology to CRF receptors or to any other 27 known class of protein. Recently, it has been described a potentiation role of CRF-BP over CRF 28 signaling trough CRF2R, in addictive related neuronal plasticity and behavior. In addition, it has been 29 described that CRF-BP is capable of physically interact specifically with the α isoform of CRF2R and 30 acts like an escort protein increasing the amount of the receptor in the plasma membrane. There are 31 no available structures for CRF-BP or for full-length CRFR. Knowing and studying the structure of 32 these proteins could be beneficial in order to characterize the CRF-BP/CRF2αR interaction. In this 33 work, we report the modeling of CRF-BP and of full-length CRF2αR and CRF2βR based in the 34 recently solved crystal structures of the transmembrane domains of the human glucagon receptor and 35 human CRF1R, in addition with the resolved N-terminal extracellular domain of CRFRs. These 36 models were further studied using molecular dynamics simulations and results predicted a higher possibility of interaction of CRF-BP with CRF2αR than CRF2βR, and 38 yielded the possible residues conforming the interacting interface. Thus, the present study provides a 39 framework for further investigation of the CRF-BP/CRF2αR interaction.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The corticotropin releasing factor (CRF) family is a key mediator in stress response and addictive 24 behavior. The CRF family includes four peptides: CRF, Urocortins I-III, a protein that binds CRF 25 with high affinity (CRF-BP), and two class-B G-protein coupled receptors CRF1R and CRF2R. CRF- 26 BP is a secreted protein without significant sequence homology to CRF receptors or to any other 27 known class of protein. Recently, it has been described a potentiation role of CRF-BP over CRF 28 signaling trough CRF2R, in addictive related neuronal plasticity and behavior. In addition, it has been 29 described that CRF-BP is capable of physically interact specifically with the α isoform of CRF2R and 30 acts like an escort protein increasing the amount of the receptor in the plasma membrane. There are 31 no available structures for CRF-BP or for full-length CRFR. Knowing and studying the structure of 32 these proteins could be beneficial in order to characterize the CRF-BP/CRF2αR interaction. In this 33 work, we report the modeling of CRF-BP and of full-length CRF2αR and CRF2βR based in the 34 recently solved crystal structures of the transmembrane domains of the human glucagon receptor and 35 human CRF1R, in addition with the resolved N-terminal extracellular domain of CRFRs. These 36 models were further studied using molecular dynamics simulations and results predicted a higher possibility of interaction of CRF-BP with CRF2αR than CRF2βR, and 38 yielded the possible residues conforming the interacting interface. Thus, the present study provides a 39 framework for further investigation of the CRF-BP/CRF2αR interaction.
989.
Cortés-Arriagada, Diego; Miranda-Rojas, Sebastian; Ortega, Daniela E; Toro-Labbe, Alejandro
Oxidized and Si-doped Graphene: Emerging Adsorbents for Removal of Dioxane Artículo de revista
En: Phys. Chem. Chem. Phys., pp. 11, 2017, ISSN: 1463-9076.
@article{cortes-arriagada_oxidized_2017,
title = {Oxidized and Si-doped Graphene: Emerging Adsorbents for Removal of Dioxane},
author = {Diego Cortés-Arriagada and Sebastian Miranda-Rojas and Daniela E Ortega and Alejandro Toro-Labbe},
url = {http://pubs.rsc.org/en/Content/ArticleLanding/2017/CP/C7CP03076B},
doi = {10.1039/C7CP03076B},
issn = {1463-9076},
year = {2017},
date = {2017-01-01},
journal = {Phys. Chem. Chem. Phys.},
pages = {11},
abstract = {Graphene based materials have emerged as new potential adsorbents for the adsorption and removal of persistent pollutants, and they could play a key role in the remediation of 1,4-dioxane. In this framework, a quantum chemistry study was carried out to rationalize the sorption properties of oxidized (GO) and Si-doped graphene (SiG) nanosheets for use in 1,4-dioxane removal, taking into account that these adsorbents are experimentally available. Dispersion corrected PBE- D3/SVP calculations show that GO and SiG adsorbs dioxane through non-covalent and covalent interactions, respectively, with adsorption energies of up to ∼0.9 eV, which represents an important improvement with respect to the adsorption onto intrinsic graphene. The adsorption strength was also rationalized in terms of natural bond orbitals, atoms-in- molecules and energy decomposition analyses. In the case of GO, a high content of hydroxyl and carboxyl functional groups enhances the removal efficiency, and they are responsible by the high adsorption stability in aqueous environments and at room temperature (300 K). In addition, explicit/implicit solvent calculations and molecular dynamics trajectories show that the SiG-dioxane interaction is highly stable at 300 K, without pollutant diffusion; besides, the SiG-dioxane interaction is stabilized in the presence of H 2 O molecules. All the analyses suggest that GO and SiG should be considered as new remarkable candidates for sorption technologies related to the removal, control and remediation of 1,4-dioxane, where the sorption efficiency is sorted as SiGtextbackslashtextgreaterGOtextbackslashtextgreatertextbackslashtextgreaterG.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Graphene based materials have emerged as new potential adsorbents for the adsorption and removal of persistent pollutants, and they could play a key role in the remediation of 1,4-dioxane. In this framework, a quantum chemistry study was carried out to rationalize the sorption properties of oxidized (GO) and Si-doped graphene (SiG) nanosheets for use in 1,4-dioxane removal, taking into account that these adsorbents are experimentally available. Dispersion corrected PBE- D3/SVP calculations show that GO and SiG adsorbs dioxane through non-covalent and covalent interactions, respectively, with adsorption energies of up to ∼0.9 eV, which represents an important improvement with respect to the adsorption onto intrinsic graphene. The adsorption strength was also rationalized in terms of natural bond orbitals, atoms-in- molecules and energy decomposition analyses. In the case of GO, a high content of hydroxyl and carboxyl functional groups enhances the removal efficiency, and they are responsible by the high adsorption stability in aqueous environments and at room temperature (300 K). In addition, explicit/implicit solvent calculations and molecular dynamics trajectories show that the SiG-dioxane interaction is highly stable at 300 K, without pollutant diffusion; besides, the SiG-dioxane interaction is stabilized in the presence of H 2 O molecules. All the analyses suggest that GO and SiG should be considered as new remarkable candidates for sorption technologies related to the removal, control and remediation of 1,4-dioxane, where the sorption efficiency is sorted as SiGtextbackslashtextgreaterGOtextbackslashtextgreatertextbackslashtextgreaterG.
990.
Hermosilla-Ibáñez, Patricio; Wrighton-Araneda, Kerry; Prado, Gaspar; Paredes-García, Verónica; Pizarro, Nancy; Vega, Andrés; Venegas-Yazigi, Diego
The first ReI organometallic complex with an organoimido-polyoxometalate ligand Artículo de revista
En: Dalton Trans., pp. 10, 2017, ISSN: 1477-9226.
@article{hermosilla-ibanez_first_2017,
title = {The first ReI organometallic complex with an organoimido-polyoxometalate ligand},
author = {Patricio Hermosilla-Ibáñez and Kerry Wrighton-Araneda and Gaspar Prado and Verónica Paredes-García and Nancy Pizarro and Andrés Vega and Diego Venegas-Yazigi},
url = {http://xlink.rsc.org/?DOI=C7DT01633F},
doi = {10.1039/C7DT01633F},
issn = {1477-9226},
year = {2017},
date = {2017-01-01},
journal = {Dalton Trans.},
pages = {10},
abstract = {The spectroscopic, electrochemical and photophysical properties of the first ReI organometallic organo- imido-polyoxometalate complex [n-Bu4N][Mo6O18NC6H4-CH2-N3C2H2-Re-phen(CO)3] compared with all fragments are reported. The UV–Vis spectra are analysed using experimental and theoretical tools. In contrast to the reported studies in the literature, our results show that a new more intense band is present in the spectra of the hybrid ligand obscuring the intra-polyanion charge transfer. The electrochemical results show that the strong acceptor character of the polyoxometalate fragment is quenched by the con- densation of the phenyl-triazole molecule.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The spectroscopic, electrochemical and photophysical properties of the first ReI organometallic organo- imido-polyoxometalate complex [n-Bu4N][Mo6O18NC6H4-CH2-N3C2H2-Re-phen(CO)3] compared with all fragments are reported. The UV–Vis spectra are analysed using experimental and theoretical tools. In contrast to the reported studies in the literature, our results show that a new more intense band is present in the spectra of the hybrid ligand obscuring the intra-polyanion charge transfer. The electrochemical results show that the strong acceptor character of the polyoxometalate fragment is quenched by the con- densation of the phenyl-triazole molecule.
991.
Pérez-Abril, Maravillas; Lucas-Abellán, Carmen; Castillo-Sánchez, Julián; Pérez-Sánchez, Horacio; Cerón-Carrasco, José P; Fortea, Isabel; Gabaldón, José A; Núñez-Delicado, Estrella
Systematic investigation and molecular modelling of complexation between several groups of flavonoids and HP-β-cyclodextrins Artículo de revista
En: Journal of Functional Foods, vol. 36, pp. 122–131, 2017, ISSN: 17564646.
@article{perez-abril_systematic_2017,
title = {Systematic investigation and molecular modelling of complexation between several groups of flavonoids and HP-β-cyclodextrins},
author = {Maravillas Pérez-Abril and Carmen Lucas-Abellán and Julián Castillo-Sánchez and Horacio Pérez-Sánchez and José P Cerón-Carrasco and Isabel Fortea and José A Gabaldón and Estrella Núñez-Delicado},
url = {http://linkinghub.elsevier.com/retrieve/pii/S1756464617303687},
doi = {10.1016/j.jff.2017.06.052},
issn = {17564646},
year = {2017},
date = {2017-01-01},
journal = {Journal of Functional Foods},
volume = {36},
pages = {122--131},
abstract = {Flavonoids play an important role in the food and pharmaceutical industries and its molecular structure is responsible for their bioavailability and activity. Their very low water-solubility reduces their bioavail- ability. HP-b-cyclodextrins have been used to improve this parameter. Our results permit a better under- standing of the influence of flavonoid molecular skeletons on the cyclodextrin complexation process. Molecular docking analysis showed that the most stable complex with HP-b-CD is that formed by kaemp- ferol, being its stability mainly due to the hydrogen bonds network established between oxygen at posi- tions 3, 4, 5 and 7 and to the hydrophobic stabilization of its aromatic scaffold within the inner cavity of HP-b-CD. The highest relative effect of the different substructures on inclusion efficacy is, primarily, the result of the conjugation between three elements on the flavonoid C-ring: the carbonyl group in C-4 posi- tion, the double bond C2@C3 and the hydroxyl group in C-3 position.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Flavonoids play an important role in the food and pharmaceutical industries and its molecular structure is responsible for their bioavailability and activity. Their very low water-solubility reduces their bioavail- ability. HP-b-cyclodextrins have been used to improve this parameter. Our results permit a better under- standing of the influence of flavonoid molecular skeletons on the cyclodextrin complexation process. Molecular docking analysis showed that the most stable complex with HP-b-CD is that formed by kaemp- ferol, being its stability mainly due to the hydrogen bonds network established between oxygen at posi- tions 3, 4, 5 and 7 and to the hydrophobic stabilization of its aromatic scaffold within the inner cavity of HP-b-CD. The highest relative effect of the different substructures on inclusion efficacy is, primarily, the result of the conjugation between three elements on the flavonoid C-ring: the carbonyl group in C-4 posi- tion, the double bond C2@C3 and the hydroxyl group in C-3 position.
992.
Suzuki, Takanori; Cerón-Carrasco, José P; Tamaoki, Hitomi; Ishigaki, Yusuke; Katoono, Ryo; Fukushima, Takanori; Pérez-Sánchez, Horacio
Stereoselective encapsulation for a triarylmethylium o,o-dimer by natural γ-cyclodextrin: Origin of chiral recognition for the axially chiral dicationic guest Artículo de revista
En: Heterocycles, vol. 94, no 6, pp. 1123–1132, 2017, ISSN: 18810942.
@article{suzuki_stereoselective_2017,
title = {Stereoselective encapsulation for a triarylmethylium o,o-dimer by natural γ-cyclodextrin: Origin of chiral recognition for the axially chiral dicationic guest},
author = {Takanori Suzuki and José P Cerón-Carrasco and Hitomi Tamaoki and Yusuke Ishigaki and Ryo Katoono and Takanori Fukushima and Horacio Pérez-Sánchez},
doi = {10.3987/COM-17-13674},
issn = {18810942},
year = {2017},
date = {2017-01-01},
journal = {Heterocycles},
volume = {94},
number = {6},
pages = {1123--1132},
abstract = {© 2017 The Japan Institute of Heterocyclic Chemistry.Upon 1: 1 complexation with γ-cyclodextrin (CyD) in water, easily interconverting rotational isomers of biphenyl-2,2′-diylbis[bis(4-dimethylaminophenyl)methylium] (R)/(S)-1a2+ were biased to prefer an R configuration (75: 25 at 25°C). Docking and quantum chemical calculations revealed two modes (on-top and botton-side) of encapsulation of γ-CyD, which shed a light on the origin of the first chiral recognition of axially chiral dicationic dyes by using natural CyDs.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
© 2017 The Japan Institute of Heterocyclic Chemistry.Upon 1: 1 complexation with γ-cyclodextrin (CyD) in water, easily interconverting rotational isomers of biphenyl-2,2′-diylbis[bis(4-dimethylaminophenyl)methylium] (R)/(S)-1a2+ were biased to prefer an R configuration (75: 25 at 25°C). Docking and quantum chemical calculations revealed two modes (on-top and botton-side) of encapsulation of γ-CyD, which shed a light on the origin of the first chiral recognition of axially chiral dicationic dyes by using natural CyDs.
993.
Yuan, Shuofeng; Chan, Jasper Fuk-Woo; den-Haan, Helena; Chik, Kenn Ka-Heng; Zhang, Anna Jinxia; Chan, Chris Chung-Sing; Poon, Vincent Kwok-Man; Yip, Cyril Chik-Yan; Mak, Winger Wing-Nga; Zhu, Zheng; Zou, Zijiao; Tee, Kah-Meng; Cai, Jian-Piao; Chan, Kwok-Hung; de la Peña, Jorge; Pérez-Sánchez, Horacio; Cerón-Carrasco, José Pedro; Yuen, Kwok-Yung
Structure-based discovery of clinically approved drugs as Zika virus NS2B-NS3 protease inhibitors that potently inhibit Zika virus infection in vitro and in vivo Artículo de revista
En: Antiviral Research, pp. -, 2017, ISSN: 0166-3542.
@article{Yuan2017,
title = {Structure-based discovery of clinically approved drugs as Zika virus NS2B-NS3 protease inhibitors that potently inhibit Zika virus infection in vitro and in vivo},
author = {Shuofeng Yuan and Jasper Fuk-Woo Chan and Helena den-Haan and Kenn Ka-Heng Chik and Anna Jinxia Zhang and Chris Chung-Sing Chan and Vincent Kwok-Man Poon and Cyril Chik-Yan Yip and Winger Wing-Nga Mak and Zheng Zhu and Zijiao Zou and Kah-Meng Tee and Jian-Piao Cai and Kwok-Hung Chan and Jorge de la Peña and Horacio Pérez-Sánchez and José Pedro Cerón-Carrasco and Kwok-Yung Yuen},
url = {http://www.sciencedirect.com/science/article/pii/S0166354217301754},
doi = {https://doi.org/10.1016/j.antiviral.2017.07.007},
issn = {0166-3542},
year = {2017},
date = {2017-01-01},
journal = {Antiviral Research},
pages = {-},
abstract = {Abstract Zika virus (ZIKV) infection may be associated with severe complications in fetuses and adults, but treatment options are limited. We performed an in silico structure-based screening of a large chemical library to identify potential ZIKV NS2B-NS3 protease inhibitors. Clinically approved drugs belonging to different drug classes were selected among the 100 primary hit compounds with the highest predicted binding affinities to ZIKV NS2B-NS3-protease for validation studies. ZIKV NS2B-NS3 protease inhibitory activity was validated in most of the selected drugs and in vitro anti-ZIKV activity was identified in two of them (novobiocin and lopinavir-ritonavir). Molecular docking and molecular dynamics simulations predicted that novobiocin bound to ZIKV NS2B-NS3-protease with high stability. Dexamethasone-immunosuppressed mice with disseminated ZIKV infection and novobiocin treatment had significantly (P < 0.05) higher survival rate (100% vs 0%), lower mean blood and tissue viral loads, and better histological findings than untreated controls. This structure-based drug discovery platform should facilitate the identification of additional enzyme inhibitors of ZIKV.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Abstract Zika virus (ZIKV) infection may be associated with severe complications in fetuses and adults, but treatment options are limited. We performed an in silico structure-based screening of a large chemical library to identify potential ZIKV NS2B-NS3 protease inhibitors. Clinically approved drugs belonging to different drug classes were selected among the 100 primary hit compounds with the highest predicted binding affinities to ZIKV NS2B-NS3-protease for validation studies. ZIKV NS2B-NS3 protease inhibitory activity was validated in most of the selected drugs and in vitro anti-ZIKV activity was identified in two of them (novobiocin and lopinavir-ritonavir). Molecular docking and molecular dynamics simulations predicted that novobiocin bound to ZIKV NS2B-NS3-protease with high stability. Dexamethasone-immunosuppressed mice with disseminated ZIKV infection and novobiocin treatment had significantly (P < 0.05) higher survival rate (100% vs 0%), lower mean blood and tissue viral loads, and better histological findings than untreated controls. This structure-based drug discovery platform should facilitate the identification of additional enzyme inhibitors of ZIKV.
994.
Sheriff, Sheik Abdulazeez; Ibrahim, Shaikhussain Shaik; Devaki, Thiruvengadam; Chakraborty, Sandipan; Agarwal, Subhash; Pérez-Sanchez, Horacio
Lycopene prevents mitochondrial dysfunction during Đ-galactosamine/lipopolysaccharide induced fulminant hepatic failure in albino rats Artículo de revista
En: Journal of Proteome Research, pp. 39, 2017, ISSN: 1535-3893.
@article{sheriff_lycopene_2017,
title = {Lycopene prevents mitochondrial dysfunction during Đ-galactosamine/lipopolysaccharide induced fulminant hepatic failure in albino rats},
author = {Sheik Abdulazeez Sheriff and Shaikhussain Shaik Ibrahim and Thiruvengadam Devaki and Sandipan Chakraborty and Subhash Agarwal and Horacio Pérez-Sanchez},
url = {http://pubs.acs.org/doi/abs/10.1021/acs.jproteome.7b00176},
doi = {10.1021/acs.jproteome.7b00176},
issn = {1535-3893},
year = {2017},
date = {2017-01-01},
journal = {Journal of Proteome Research},
pages = {39},
abstract = {Functional perturbation of mitochondria is associated with fulminant hepatic failure (FHF). D- Galactosamine/lipopolysaccharide (D-GalN/LPS) induced FHF is a renowned model to evaluate the efficacy of hepatoprotective agents. Lycopene is an antioxidant and phytonutrient from carotenoid family. The health benefits of lycopene are prominent against cancer, cardiovascular, lung, liver, and skin problems. Recent studies have demonstrated the hepatoprotective, antidyslipidemic, and antioxidant roles of lycopene. The current study was designed to appraise ability of lycopene to prevent the mitochondrial dysfunction during the D-GalN/LPS induced FHF. The administration of D-GalN/LPS (300 mg and 30 µg /kg body weight respectively) to the experimental rats induced several disturbances in mitochondrial function. The lipid and hydrogen peroxide levels were increased (ptextbackslashtextless0.05). The activities of mitochondrial antioxidants, ctricarboxylic acid (TCA) cycle and electron transport chain enzymes and the cellular Adenosine triphosphate (ATP) content were decreased (ptextbackslashtextless0.05). lycopene (10 mg/kg body weight for 6 days) pretreatment attenuated lipid peroxidation and prohibited the excessive synthesis of hydrogen peroxide. The D-GalN/LPS induced impairment in ATP production and increased enzyme activities were effectively prevented by the lycopene administration. The lycopene mediated mitochondrial protection was mainly ascribed to the strong antioxidant potential of this phytonutrient. Molecular modeling results obtained show evidence that lycopene inhibits several lipoxygenases provides rationale to the observed prevention of lipid peroxidation in the mitochondrial membrane. The carotenoid lycopene, combated oxidative stress, scavenged free radicals, prevented ROS generation, and inhibited the toxic effects of D-GalN/LPS during FHF.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Functional perturbation of mitochondria is associated with fulminant hepatic failure (FHF). D- Galactosamine/lipopolysaccharide (D-GalN/LPS) induced FHF is a renowned model to evaluate the efficacy of hepatoprotective agents. Lycopene is an antioxidant and phytonutrient from carotenoid family. The health benefits of lycopene are prominent against cancer, cardiovascular, lung, liver, and skin problems. Recent studies have demonstrated the hepatoprotective, antidyslipidemic, and antioxidant roles of lycopene. The current study was designed to appraise ability of lycopene to prevent the mitochondrial dysfunction during the D-GalN/LPS induced FHF. The administration of D-GalN/LPS (300 mg and 30 µg /kg body weight respectively) to the experimental rats induced several disturbances in mitochondrial function. The lipid and hydrogen peroxide levels were increased (ptextbackslashtextless0.05). The activities of mitochondrial antioxidants, ctricarboxylic acid (TCA) cycle and electron transport chain enzymes and the cellular Adenosine triphosphate (ATP) content were decreased (ptextbackslashtextless0.05). lycopene (10 mg/kg body weight for 6 days) pretreatment attenuated lipid peroxidation and prohibited the excessive synthesis of hydrogen peroxide. The D-GalN/LPS induced impairment in ATP production and increased enzyme activities were effectively prevented by the lycopene administration. The lycopene mediated mitochondrial protection was mainly ascribed to the strong antioxidant potential of this phytonutrient. Molecular modeling results obtained show evidence that lycopene inhibits several lipoxygenases provides rationale to the observed prevention of lipid peroxidation in the mitochondrial membrane. The carotenoid lycopene, combated oxidative stress, scavenged free radicals, prevented ROS generation, and inhibited the toxic effects of D-GalN/LPS during FHF.
995.
Medina, Gustavo E; Muñoz, Ricardo R; Vivas, Katherina A; Förster, Francisco; Carlin, Jeffrey L; Martinez, Jorge; Galbany, Lluis; González-Gaitán, Santiago; Hamuy, Mario; de Jaeger, Thomas; Maureira, Juan Carlos; Martín, Jaime San
Serendipitous discovery of RR Lyrae stars in the Leo V ultra-faint galaxy Artículo de revista
En: The Astrophysical Journal Letters, vol. 845, no Number 1, 2017 August 10 (L1-L5), pp. 6, 2017.
@article{medina_serendipitous_2017,
title = {Serendipitous discovery of RR Lyrae stars in the Leo V ultra-faint galaxy},
author = {Gustavo E Medina and Ricardo R Muñoz and Katherina A Vivas and Francisco Förster and Jeffrey L Carlin and Jorge Martinez and Lluis Galbany and Santiago González-Gaitán and Mario Hamuy and Thomas de Jaeger and Juan Carlos Maureira and Jaime San Martín},
url = {http://arxiv.org/abs/1708.00009},
year = {2017},
date = {2017-01-01},
journal = {The Astrophysical Journal Letters},
volume = {845},
number = {Number 1, 2017 August 10 (L1-L5)},
pages = {6},
abstract = {During the analysis of RR Lyrae stars discovered in the High cadence Transient Survey (HiTS) taken with the Dark Energy Camera at the 4-m telescope at Cerro Tololo Inter-American Observatory, we found a group of three very distant, fundamental mode pulsator RR Lyrae (type ab). The location of these stars agrees with them belonging to the Leo V ultra-faint satellite galaxy, for which no variable stars have been reported to date. The heliocentric distance derived for Leo V based on these stars is 173 +/- 5 kpc. The pulsational properties (amplitudes and periods) of these stars locate them within the locus of the Oosterhoff II group, similar to most other ultra-faint galaxies with known RR Lyrae stars. This serendipitous discovery shows that distant RR Lyrae stars may be used to search for unknown faint stellar systems in the outskirts of the Milky Way.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
During the analysis of RR Lyrae stars discovered in the High cadence Transient Survey (HiTS) taken with the Dark Energy Camera at the 4-m telescope at Cerro Tololo Inter-American Observatory, we found a group of three very distant, fundamental mode pulsator RR Lyrae (type ab). The location of these stars agrees with them belonging to the Leo V ultra-faint satellite galaxy, for which no variable stars have been reported to date. The heliocentric distance derived for Leo V based on these stars is 173 +/- 5 kpc. The pulsational properties (amplitudes and periods) of these stars locate them within the locus of the Oosterhoff II group, similar to most other ultra-faint galaxies with known RR Lyrae stars. This serendipitous discovery shows that distant RR Lyrae stars may be used to search for unknown faint stellar systems in the outskirts of the Milky Way.
996.
Guerrero-Avilés, Raúl; Orellana, Walter
Energetics and diffusion of liquid water and hydrated ions through nanopores in graphene: ab initio molecular dynamics simulation Artículo de revista
En: Phys. Chem. Chem. Phys., pp. 20551–20558, 2017, ISSN: 1463-9076.
@article{guerrero-aviles_energetics_2017,
title = {Energetics and diffusion of liquid water and hydrated ions through nanopores in graphene: ab initio molecular dynamics simulation},
author = {Raúl Guerrero-Avilés and Walter Orellana},
url = {http://xlink.rsc.org/?DOI=C7CP03449K},
doi = {10.1039/C7CP03449K},
issn = {1463-9076},
year = {2017},
date = {2017-01-01},
journal = {Phys. Chem. Chem. Phys.},
pages = {20551--20558},
abstract = {textbackslashtextlessptextbackslashtextgreater The energetics and diffusion of water molecules and hydrated ions (Na textbackslashtextlesssuptextbackslashtextgreater+textbackslashtextless/suptextbackslashtextgreater , Cl textbackslashtextlesssuptextbackslashtextgreater−textbackslashtextless/suptextbackslashtextgreater ) passing through nanopores in graphene are addressed by dispersion-corrected density functional theory calculations and textbackslashtextlessitalictextbackslashtextgreaterab initiotextbackslashtextless/italictextbackslashtextgreater molecular dynamics (MD) simulations. textbackslashtextless/ptextbackslashtextgreater},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
textbackslashtextlessptextbackslashtextgreater The energetics and diffusion of water molecules and hydrated ions (Na textbackslashtextlesssuptextbackslashtextgreater+textbackslashtextless/suptextbackslashtextgreater , Cl textbackslashtextlesssuptextbackslashtextgreater−textbackslashtextless/suptextbackslashtextgreater ) passing through nanopores in graphene are addressed by dispersion-corrected density functional theory calculations and textbackslashtextlessitalictextbackslashtextgreaterab initiotextbackslashtextless/italictextbackslashtextgreater molecular dynamics (MD) simulations. textbackslashtextless/ptextbackslashtextgreater
997.
Flores, Mauricio A; Orellana, Walter; Menéndez-Proupin, Eduardo
Self-compensation in phosphorus-doped CdTe Artículo de revista
En: arXiv:1708.01847, pp. 1–5, 2017.
@article{flores_self-compensation_2017,
title = {Self-compensation in phosphorus-doped CdTe},
author = {Mauricio A Flores and Walter Orellana and Eduardo Menéndez-Proupin},
url = {http://arxiv.org/abs/1708.01847},
year = {2017},
date = {2017-01-01},
journal = {arXiv:1708.01847},
pages = {1--5},
abstract = {We investigate the self-compensation mechanism in phosphorus-doped CdTe. The formation energies, charge transition levels, and defects states of several P-related point defects susceptible to cause self-compensation are addressed by first-principles calculations. Moreover, we assess the in uence of the spin-orbit coupling and supercell-size effects on the stability of AX centers donors, which are believed to be responsible for most of the self-compensation. We report an improved result for the lowest-energy configuration of the P interstitial (P$_textbackslashbackslashtexti$) and find that the self-compensation mechanism is not due to the formation of AX centers. Under Te-rich growth conditions, (P$_textbackslashbackslashtexti$) exhibits a formation energy lower than the substitutional acceptor (P$_textbackslashbackslashtextTe$) when the Fermi level is near the valence band, acting as compensating donor. While, for Cd-rich growth conditions, our results suggest that p-type doping is limited by the formation of (P$_textbackslashbackslashtextTe$-V$_textbackslashbackslashtextTe$) complexes.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
We investigate the self-compensation mechanism in phosphorus-doped CdTe. The formation energies, charge transition levels, and defects states of several P-related point defects susceptible to cause self-compensation are addressed by first-principles calculations. Moreover, we assess the in uence of the spin-orbit coupling and supercell-size effects on the stability of AX centers donors, which are believed to be responsible for most of the self-compensation. We report an improved result for the lowest-energy configuration of the P interstitial (P$_textbackslashbackslashtexti$) and find that the self-compensation mechanism is not due to the formation of AX centers. Under Te-rich growth conditions, (P$_textbackslashbackslashtexti$) exhibits a formation energy lower than the substitutional acceptor (P$_textbackslashbackslashtextTe$) when the Fermi level is near the valence band, acting as compensating donor. While, for Cd-rich growth conditions, our results suggest that p-type doping is limited by the formation of (P$_textbackslashbackslashtextTe$-V$_textbackslashbackslashtextTe$) complexes.
998.
Tirado, Felipe; Barrientos, Ricardo J; González, Paulo; Mora, Marco
Efficient exploitation of the Xeon Phi architecture for the Ant Colony Optimization (ACO) metaheuristic Artículo de revista
En: The Journal of Supercomputing, pp. 1–18, 2017, ISSN: 0920-8542.
@article{tirado_efficient_2017,
title = {Efficient exploitation of the Xeon Phi architecture for the Ant Colony Optimization (ACO) metaheuristic},
author = {Felipe Tirado and Ricardo J Barrientos and Paulo González and Marco Mora},
url = {http://link.springer.com/10.1007/s11227-017-2124-5},
doi = {10.1007/s11227-017-2124-5},
issn = {0920-8542},
year = {2017},
date = {2017-01-01},
journal = {The Journal of Supercomputing},
pages = {1--18},
abstract = {In recent years, the use of compute-intensive coprocessors has been widely studied in the field of Parallel Computing to accelerate sequential processes through a Graphic Processing Unit (GPU). Intel has recently released a GPU-type coprocessor, the Intel Xeon Phi. It is composed up to 72 cores connected by a bidirectional ring network with a Vector Process Unit (VPU) on large vector registers. In this work, we present novel parallel algorithms of the well-known Ant Colony Optimization (ACO) on the recent many-core platform Intel Xeon Phi coprocessor. ACO is a pop- ular metaheuristic algorithm applied to a wide range of NP-hard problems. To show the efficiency of our approaches, we test our algorithms solving the Traveling Sales- man Problem. Our results confirm the potential of our proposed algorithms which led to distinct improvements of performance over previous state-of-the-art approaches in GPU.We implement and compare a set of algorithms to deal with the different steps of ACO. The matrices calculation in the proposed algorithms efficiently exploit the VPU and cache in Xeon Phi. We also show a novel implementation of the roulette wheel selection algorithm, named asUV-Roulette (unique random value roulette).We compare our results in Xeon Phi to state-of-the-art GPU methods, achieving higher performance with large size problems.We also exposed the difficulties and key hard- ware performance factors to deal with the ACO algorithm on a Xeon Phi coprocessor.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
In recent years, the use of compute-intensive coprocessors has been widely studied in the field of Parallel Computing to accelerate sequential processes through a Graphic Processing Unit (GPU). Intel has recently released a GPU-type coprocessor, the Intel Xeon Phi. It is composed up to 72 cores connected by a bidirectional ring network with a Vector Process Unit (VPU) on large vector registers. In this work, we present novel parallel algorithms of the well-known Ant Colony Optimization (ACO) on the recent many-core platform Intel Xeon Phi coprocessor. ACO is a pop- ular metaheuristic algorithm applied to a wide range of NP-hard problems. To show the efficiency of our approaches, we test our algorithms solving the Traveling Sales- man Problem. Our results confirm the potential of our proposed algorithms which led to distinct improvements of performance over previous state-of-the-art approaches in GPU.We implement and compare a set of algorithms to deal with the different steps of ACO. The matrices calculation in the proposed algorithms efficiently exploit the VPU and cache in Xeon Phi. We also show a novel implementation of the roulette wheel selection algorithm, named asUV-Roulette (unique random value roulette).We compare our results in Xeon Phi to state-of-the-art GPU methods, achieving higher performance with large size problems.We also exposed the difficulties and key hard- ware performance factors to deal with the ACO algorithm on a Xeon Phi coprocessor.
999.
Stefani, Davide; Gutiérrez-Cerón, Cristian A; Aravena, Daniel; Labra-Muñoz, Jacqueline; Suarez, Catalina; Liu, Shuming; Soler, Monica; Echegoyen, Luis; van der Zant, Herre S J; Dulić, Diana
Charge Transport through a Single Molecule of trans -1- bis -Diazofluorene [60]fullerene Artículo de revista
En: Chemistry of Materials, pp. acs.chemmater.7b02037, 2017, ISSN: 0897-4756.
@article{stefani_charge_2017,
title = {Charge Transport through a Single Molecule of trans -1- bis -Diazofluorene [60]fullerene},
author = {Davide Stefani and Cristian A Gutiérrez-Cerón and Daniel Aravena and Jacqueline Labra-Muñoz and Catalina Suarez and Shuming Liu and Monica Soler and Luis Echegoyen and Herre S J van der Zant and Diana Dulić},
url = {http://pubs.acs.org/doi/abs/10.1021/acs.chemmater.7b02037},
doi = {10.1021/acs.chemmater.7b02037},
issn = {0897-4756},
year = {2017},
date = {2017-01-01},
journal = {Chemistry of Materials},
pages = {acs.chemmater.7b02037},
abstract = {Fullerenes have attracted interest for their possible applications in various electronic, biological, and optoelectronic devices. However, for efficient use in such devices, a suitable anchoring group has to be employed that forms well-defined and stable contacts with the electrodes. In this work, we propose a novel fullerene tetramalonate derivate functionalized with trans-1 4,5- diazafluorene anchoring groups. The conductance of single-molecule junctions, investigated in two different setups with the mechanically controlled break junction technique, reveals the formation of molecular junctions at three conductance levels. We attribute the conductance peaks to three binding modes of the anchoring groups to the gold electrodes. Density functional theory calculations confirm the existence of multiple binding configurations and calculated transmission functions are consistent with experimentally determined conductance values.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Fullerenes have attracted interest for their possible applications in various electronic, biological, and optoelectronic devices. However, for efficient use in such devices, a suitable anchoring group has to be employed that forms well-defined and stable contacts with the electrodes. In this work, we propose a novel fullerene tetramalonate derivate functionalized with trans-1 4,5- diazafluorene anchoring groups. The conductance of single-molecule junctions, investigated in two different setups with the mechanically controlled break junction technique, reveals the formation of molecular junctions at three conductance levels. We attribute the conductance peaks to three binding modes of the anchoring groups to the gold electrodes. Density functional theory calculations confirm the existence of multiple binding configurations and calculated transmission functions are consistent with experimentally determined conductance values.
1000.
Cortés-Arriagada, Diego; Villegas-Escobar, Nery; Ortega, Daniela E
Fe-doped Graphene Nanosheet as an Adsorption Platform of Harmful Gas Molecules (CO, CO 2 , SO 2 and Ħ 2 S), and the co-adsorption in O 2 environments Artículo de revista
En: 2017.
@article{cortes-arriagada_fe-doped_2017,
title = {Fe-doped Graphene Nanosheet as an Adsorption Platform of Harmful Gas Molecules (CO, CO 2 , SO 2 and Ħ 2 S), and the co-adsorption in O 2 environments},
author = {Diego Cortés-Arriagada and Nery Villegas-Escobar and Daniela E Ortega},
url = {http://dx.doi.org/10.1016/j.apsusc.2017.08.216},
doi = {10.1016/j.apsusc.2017.08.216},
year = {2017},
date = {2017-01-01},
abstract = {The adsorption of pollutant gases (CO, CO 2 , SO 2 and H 2 S) onto Fe-doped graphene nanosheets (FeG) is studied on the basis of density functional theory calculations at the PBE/Def2-SVP level of theory. The most stable adsorption configurations, binding characteristics, electronic properties and stability at room temperature of the FeG Gas interactions is fully analyzed. The gas molecules are chemisorbed onto FeG with adsorption energies in the range of 0.54 to 1.8 eV, with an enhanced adsorption strength compared to intrinsic graphene. The stability of the FeG-Gas interactions is dominated by Lewis-acid- base interactions, and its strength is sorted as SO 2 textbackslashtextgreaterCOtextbackslashtextgreaterH 2 StextbackslashtextgreaterCO 2 . The adsorption stability is also retained at room temperature (300 K). Due to the strong interaction of SO 2 , CO, and H 2 S, FeG could catalyze or activate these gas molecules, suggesting the possibility of FeG as a catalyst substrate. The electron acceptor/donor character of CO, CO 2 , SO 2 and H 2 S molecules when adsorbed onto FeG causes charge transfer processes that are responsible for the change in conductance of FeG; thus, the response of the HOMO-LUMO gap of FeG under gas adsorption could be useful for sensing applications. Furthermore, the analysis of the co-adsorption in O 2 environments shows that the CO 2 interaction turns unstable onto FeG, while the sensing response towards H 2 S is suppressed. Finally, these results give new insights into the emerging applications of Fe-doped graphene in gas capture/filtration devices, solid-state gas sensors or as a catalyst substrate.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The adsorption of pollutant gases (CO, CO 2 , SO 2 and H 2 S) onto Fe-doped graphene nanosheets (FeG) is studied on the basis of density functional theory calculations at the PBE/Def2-SVP level of theory. The most stable adsorption configurations, binding characteristics, electronic properties and stability at room temperature of the FeG Gas interactions is fully analyzed. The gas molecules are chemisorbed onto FeG with adsorption energies in the range of 0.54 to 1.8 eV, with an enhanced adsorption strength compared to intrinsic graphene. The stability of the FeG-Gas interactions is dominated by Lewis-acid- base interactions, and its strength is sorted as SO 2 textbackslashtextgreaterCOtextbackslashtextgreaterH 2 StextbackslashtextgreaterCO 2 . The adsorption stability is also retained at room temperature (300 K). Due to the strong interaction of SO 2 , CO, and H 2 S, FeG could catalyze or activate these gas molecules, suggesting the possibility of FeG as a catalyst substrate. The electron acceptor/donor character of CO, CO 2 , SO 2 and H 2 S molecules when adsorbed onto FeG causes charge transfer processes that are responsible for the change in conductance of FeG; thus, the response of the HOMO-LUMO gap of FeG under gas adsorption could be useful for sensing applications. Furthermore, the analysis of the co-adsorption in O 2 environments shows that the CO 2 interaction turns unstable onto FeG, while the sensing response towards H 2 S is suppressed. Finally, these results give new insights into the emerging applications of Fe-doped graphene in gas capture/filtration devices, solid-state gas sensors or as a catalyst substrate.
1001.
González, Mar Collado; Montalbán, Mercedes G; García, Jorge Peña; Sánchez, Horacio Pérez; Víllora, Gloria; Baños, Guillermo Díaz F
Chitosan as stabilizing agent for negatively charged nanoparticles Artículo de revista
En: vol. 161, pp. 63–70, 2017, ISSN: 01448617.
@article{collado_gonzalez_chitosan_2017,
title = {Chitosan as stabilizing agent for negatively charged nanoparticles},
author = {Mar Collado González and Mercedes G Montalbán and Jorge Peña García and Horacio Pérez Sánchez and Gloria Víllora and Guillermo Díaz F Baños},
url = {https://doi.org/10.1016/j.carbpol.2016.12.043},
doi = {10.1016/j.carbpol.2016.12.043},
issn = {01448617},
year = {2017},
date = {2017-01-01},
volume = {161},
pages = {63--70},
abstract = {Chitosan is a biocompatible polysaccharide with positive Z potential which can stabilize negative charged nanoparticles. Silk fibroin nanoparticles and citrate gold nanoparticles, both with negative Z potential, but they form aggregates at physiological ionic strength. In this work, we study the behavior of chitosan in solution when the ionic strength of the medium is increased and how the concentration of chitosan and the proportion of the two components (chitosan and AuNP or SFN) significantly affect the stability and size of the nanocomposites formed. In addition to experimental measurements, molecular modeling were used to gain insight into how chitosan interacts with silk fibroin monomers, and to identify the main energetic interactions involved in the process. The optimum values for obtaining the smallest and most homogeneous stable nanocomposites were obtained and two different ways of organization through which chitosan may exert its stabilizing effect were suggested.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Chitosan is a biocompatible polysaccharide with positive Z potential which can stabilize negative charged nanoparticles. Silk fibroin nanoparticles and citrate gold nanoparticles, both with negative Z potential, but they form aggregates at physiological ionic strength. In this work, we study the behavior of chitosan in solution when the ionic strength of the medium is increased and how the concentration of chitosan and the proportion of the two components (chitosan and AuNP or SFN) significantly affect the stability and size of the nanocomposites formed. In addition to experimental measurements, molecular modeling were used to gain insight into how chitosan interacts with silk fibroin monomers, and to identify the main energetic interactions involved in the process. The optimum values for obtaining the smallest and most homogeneous stable nanocomposites were obtained and two different ways of organization through which chitosan may exert its stabilizing effect were suggested.
1002.
Santander-Nelli, Mireya; Silva, Carlos P; Espinoza-Vergara, Javier; Silva, Juan F; Olguín, Camila F; Cortés-Arriagada, Diego; Zagal, José H; Mendizabal, Fernando; Díez-Pérez, Ismael; Pavez, Jorge
Tailoring electroactive surfaces by non-template molecular assembly. Towards electrooxidation of L-cysteine Artículo de revista
En: Electrochimica Acta, pp. 34, 2017, ISSN: 00134686.
@article{santander-nelli_tailoring_2017,
title = {Tailoring electroactive surfaces by non-template molecular assembly. Towards electrooxidation of L-cysteine},
author = {Mireya Santander-Nelli and Carlos P Silva and Javier Espinoza-Vergara and Juan F Silva and Camila F Olguín and Diego Cortés-Arriagada and José H Zagal and Fernando Mendizabal and Ismael Díez-Pérez and Jorge Pavez},
url = {http://linkinghub.elsevier.com/retrieve/pii/S0013468617319539},
doi = {10.1016/j.electacta.2017.09.082},
issn = {00134686},
year = {2017},
date = {2017-01-01},
journal = {Electrochimica Acta},
pages = {34},
abstract = {We have prepared a nanoelectrode ensemble containing vertically aligned single walled carbon nanotubes (SWCNTs) using a non-template molecular self-assembling strategy. We used a bottom-up construction approach to assemble amino functionalized SWCNTs (af-SWCNTs) in a well-defined architecture. These af-SWCNTs were linked and vertically aligned to pre-formed self-assembled monolayers of 4-MBA. A Cobalt(II) tetracarboxyphthalocyanine (Co(COOH)4Pc) complex was covalently bonded to external portion of af-SWCNTs to complete the final nanoelectrode ensemble. X-ray photoelectron spectroscopy (XPS) and Atomic Force Microcopy (AFM) confirmed the effectiveness of the assembling steps on the gold surface starting from the Au/MBA SAMs. The system Au/4-MBA/af-SWCNTs shows an interface with large ordered array, which exhibits a high activity for the electrooxidation of L-cysteine (L-cys). Theoretical calculations suggest that the incorporation of the af-SWCNTs increased the activity of the assembly to electronic transfer and it was observed that the electrooxidation reaction is energetically favorable.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
We have prepared a nanoelectrode ensemble containing vertically aligned single walled carbon nanotubes (SWCNTs) using a non-template molecular self-assembling strategy. We used a bottom-up construction approach to assemble amino functionalized SWCNTs (af-SWCNTs) in a well-defined architecture. These af-SWCNTs were linked and vertically aligned to pre-formed self-assembled monolayers of 4-MBA. A Cobalt(II) tetracarboxyphthalocyanine (Co(COOH)4Pc) complex was covalently bonded to external portion of af-SWCNTs to complete the final nanoelectrode ensemble. X-ray photoelectron spectroscopy (XPS) and Atomic Force Microcopy (AFM) confirmed the effectiveness of the assembling steps on the gold surface starting from the Au/MBA SAMs. The system Au/4-MBA/af-SWCNTs shows an interface with large ordered array, which exhibits a high activity for the electrooxidation of L-cysteine (L-cys). Theoretical calculations suggest that the incorporation of the af-SWCNTs increased the activity of the assembly to electronic transfer and it was observed that the electrooxidation reaction is energetically favorable.
1003.
Berlanga, Isadora; Berrios, Álvaro Etcheverry; Mella, Andy; Jullian, Domingo; Gomez, Victoria Alejandra; Alcalde, Nuria Aliaga; Fuenzalida, Victor; Flores, Marcos; Soler, Monica
Formation of self assembled monolayer of curcuminoid molecules on gold surfaces Artículo de revista
En: Applied Surface Science, vol. 392, pp. 834–840, 2017.
@article{Berlanga2017,
title = {Formation of self assembled monolayer of curcuminoid molecules on gold surfaces},
author = {Isadora Berlanga and Álvaro Etcheverry Berrios and Andy Mella and Domingo Jullian and Victoria Alejandra Gomez and Nuria Aliaga Alcalde and Victor Fuenzalida and Marcos Flores and Monica Soler},
url = {https://doi.org/10.1016/j.apsusc.2016.09.077},
doi = {10.1016/j.apsusc.2016.09.077},
year = {2017},
date = {2017-01-01},
journal = {Applied Surface Science},
volume = {392},
pages = {834--840},
publisher = {Elsevier BV},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1004.
Périnet, Nicolas; Verschueren, Nicolas; Coulibaly, Saliya
Eckhaus instability in the Lugiato-Lefever model Artículo de revista
En: The European Physical Journal D, vol. 71, no 9, pp. 10, 2017, ISSN: 1434-6060.
@article{perinet_eckhaus_2017,
title = {Eckhaus instability in the Lugiato-Lefever model},
author = {Nicolas Périnet and Nicolas Verschueren and Saliya Coulibaly},
url = {http://link.springer.com/10.1140/epjd/e2017-80078-9},
doi = {10.1140/epjd/e2017-80078-9},
issn = {1434-6060},
year = {2017},
date = {2017-01-01},
journal = {The European Physical Journal D},
volume = {71},
number = {9},
pages = {10},
abstract = {We study theoretically the primary and secondary instabilities undergone by the stationary periodic patterns in the Lugiato-Lefever equation in the focusing regime. Direct numerical simulations in a one-dimensional periodic domain show discrete changes of the periodicity of the patterns emerging from unstable homogeneous steady states. Through continuation methods of the steady states we reveal that the system exhibits a set of wave instability branches. The organisation of these branches suggests the existence of an Eckhaus scenario, which is characterized in detail by means of the derivation of their amplitude equation in the weakly nonlinear regime. The continuation in the highly nonlinear regime shows that the furthest branches become unstable through a Hopf bifurcation. 1},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
We study theoretically the primary and secondary instabilities undergone by the stationary periodic patterns in the Lugiato-Lefever equation in the focusing regime. Direct numerical simulations in a one-dimensional periodic domain show discrete changes of the periodicity of the patterns emerging from unstable homogeneous steady states. Through continuation methods of the steady states we reveal that the system exhibits a set of wave instability branches. The organisation of these branches suggests the existence of an Eckhaus scenario, which is characterized in detail by means of the derivation of their amplitude equation in the weakly nonlinear regime. The continuation in the highly nonlinear regime shows that the furthest branches become unstable through a Hopf bifurcation. 1
1005.
Correa, Katharina; Lhorente, Jean P; Bassini, Liane; López, María E; Genova, Alex Di; Maass, Alejandro; Davidson, William S; Yáñez, José M
Genome wide association study for resistance to Caligus rogercresseyi in Atlantic salmon (Salmo salar L.) using a 50K SNP genotyping array Artículo de revista
En: Aquaculture, vol. 472, pp. 61 - 65, 2017, ISSN: 0044-8486, (International Symposium on Genetics in Aquaculture XII (ISGA XII)).
@article{CORREA201761,
title = {Genome wide association study for resistance to Caligus rogercresseyi in Atlantic salmon (Salmo salar L.) using a 50K SNP genotyping array},
author = {Katharina Correa and Jean P Lhorente and Liane Bassini and María E López and Alex Di Genova and Alejandro Maass and William S Davidson and José M Yáñez},
url = {http://www.sciencedirect.com/science/article/pii/S0044848616301818},
doi = {https://doi.org/10.1016/j.aquaculture.2016.04.008},
issn = {0044-8486},
year = {2017},
date = {2017-01-01},
journal = {Aquaculture},
volume = {472},
pages = {61 - 65},
abstract = {The sea louse (Caligus rogercresseyi) is an external parasite and considered one of the most important health problems in the salmon farming industry. Resistance to conventional chemical treatments has been demonstrated. Sufficient additive genetic variation has been determined to include selection for resistance to this parasite in Atlantic salmon breeding programs. The aim of this study was to perform a Genome Wide Association Study in order to dissect the genetic factors involved in the resistance to C. rogercresseyi, one of the most important species of sea lice in the Chilean salmon farming. 2628 Atlantic salmon smolts, which had been experimentally infested with C. rogercresseyi, were genotyped using a 50K SNP array. Genome Wide Association Analysis was conducted using a polygenic model. A heritability of 0.12 for resistance to this louse species was estimated using genomic information. This result was consistent with estimates from previous studies which used pedigree records in the same population. Only one SNP, located on chromosome 21, was significant at a local level, explaining 0.5% of the phenotypic variance and 4% of the genomic heritability for sea lice resistance. This SNP is located in an intronic region of a predicted gene which codes for Collagen alpha-1. Our results suggest that resistance to C. rogercresseyi can be considered a polygenic trait, controlled by many variants of relatively small effect. Thus the incorporation of genomic information through genomic selection could be the most appropriate approach for breeding purposes.
Statement of relevance
Caligus resistance has a polygenic genetic architecture.},
note = {International Symposium on Genetics in Aquaculture XII (ISGA XII)},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The sea louse (Caligus rogercresseyi) is an external parasite and considered one of the most important health problems in the salmon farming industry. Resistance to conventional chemical treatments has been demonstrated. Sufficient additive genetic variation has been determined to include selection for resistance to this parasite in Atlantic salmon breeding programs. The aim of this study was to perform a Genome Wide Association Study in order to dissect the genetic factors involved in the resistance to C. rogercresseyi, one of the most important species of sea lice in the Chilean salmon farming. 2628 Atlantic salmon smolts, which had been experimentally infested with C. rogercresseyi, were genotyped using a 50K SNP array. Genome Wide Association Analysis was conducted using a polygenic model. A heritability of 0.12 for resistance to this louse species was estimated using genomic information. This result was consistent with estimates from previous studies which used pedigree records in the same population. Only one SNP, located on chromosome 21, was significant at a local level, explaining 0.5% of the phenotypic variance and 4% of the genomic heritability for sea lice resistance. This SNP is located in an intronic region of a predicted gene which codes for Collagen alpha-1. Our results suggest that resistance to C. rogercresseyi can be considered a polygenic trait, controlled by many variants of relatively small effect. Thus the incorporation of genomic information through genomic selection could be the most appropriate approach for breeding purposes.
Statement of relevance
Caligus resistance has a polygenic genetic architecture.
Statement of relevance
Caligus resistance has a polygenic genetic architecture.
1006.
Budryn, Grażyna; Gałązka-Czarnecka, Ilona; Brzozowska, Ewelina; Grzelczyk, Joanna; Mostowski, Radosław; Żyżelewicz, Dorota; Cerón-Carrasco, José P; Pérez-Sánchez, Horacio
En: Food Chemistry, 2017, ISSN: 0308-8146.
@article{BUDRYN2017,
title = {Evaluation of estrogenic activity of red clover (Trifolium pratense L.) sprouts cultivated under different conditions by content of isoflavones, calorimetric study and molecular modelling},
author = {Grażyna Budryn and Ilona Gałązka-Czarnecka and Ewelina Brzozowska and Joanna Grzelczyk and Radosław Mostowski and Dorota Żyżelewicz and José P Cerón-Carrasco and Horacio Pérez-Sánchez},
url = {http://www.sciencedirect.com/science/article/pii/S0308814617317314},
doi = {https://doi.org/10.1016/j.foodchem.2017.10.100},
issn = {0308-8146},
year = {2017},
date = {2017-01-01},
journal = {Food Chemistry},
abstract = {Abstract Isoflavones have an affinity for estrogen receptors (ERs) including beneficial affinity for ERβ. Widely used soy is a source of poorly absorbed isoflavones glycosides. Red clover contains mostly easily absorbed free aglycones. Red clover sprouts were cultivated under different conditions (white light, UVA or UVB for 12 or 24 hours a day at 18 or 25 °C) to maximise the content of isoflavones, especially of high affinity for ERβ. The affinity of isoflavones to ERs was evaluated by molecular modelling and isothermal titration calorimetry (ITC). The richest source of isoflavones, especially formononetin were sprouts cultivated for 10 days under continuous white light and at 25 °C (562 mg/100 g of fresh mass). Formononetin and the above sprouts has been shown to have a high affinity for ERβ. Red clover sprouts can be considered as a source of phytoestrogens with high biological activity and as a dietary supplement reducing menopausal symptoms.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Abstract Isoflavones have an affinity for estrogen receptors (ERs) including beneficial affinity for ERβ. Widely used soy is a source of poorly absorbed isoflavones glycosides. Red clover contains mostly easily absorbed free aglycones. Red clover sprouts were cultivated under different conditions (white light, UVA or UVB for 12 or 24 hours a day at 18 or 25 °C) to maximise the content of isoflavones, especially of high affinity for ERβ. The affinity of isoflavones to ERs was evaluated by molecular modelling and isothermal titration calorimetry (ITC). The richest source of isoflavones, especially formononetin were sprouts cultivated for 10 days under continuous white light and at 25 °C (562 mg/100 g of fresh mass). Formononetin and the above sprouts has been shown to have a high affinity for ERβ. Red clover sprouts can be considered as a source of phytoestrogens with high biological activity and as a dietary supplement reducing menopausal symptoms.
1007.
Giroire, F; Maureira, J C
Analysis of the Failure Tolerance of Linear Access Networks Artículo de revista
En: IEEE Transactions on Intelligent Transportation Systems, vol. PP, no 99, pp. 1-10, 2017, ISSN: 1524-9050.
@article{7999293,
title = {Analysis of the Failure Tolerance of Linear Access Networks},
author = {F Giroire and J C Maureira},
doi = {10.1109/TITS.2017.2718737},
issn = {1524-9050},
year = {2017},
date = {2017-01-01},
journal = {IEEE Transactions on Intelligent Transportation Systems},
volume = {PP},
number = {99},
pages = {1-10},
abstract = {In this paper, we study the disconnection of a moving vehicle from a linear access network composed of cheap WiFi access points in the context of telecommuting in massive transportation systems. In concrete, we analyze the probability of a user experiencing a disconnection longer than a given time interval (t*) such that all ongoing communications between the vehicle and the infrastructure network are disrupted. We provide an approximation formula considering two scenarios (intercity bus and train). We then carry out a sensitivity analysis and supply a guide for operators when choosing the parameters of the networks. Finally, we show that such systems are viable, as they attain a very low probability of long disconnections with a very low maintenance cost.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
In this paper, we study the disconnection of a moving vehicle from a linear access network composed of cheap WiFi access points in the context of telecommuting in massive transportation systems. In concrete, we analyze the probability of a user experiencing a disconnection longer than a given time interval (t*) such that all ongoing communications between the vehicle and the infrastructure network are disrupted. We provide an approximation formula considering two scenarios (intercity bus and train). We then carry out a sensitivity analysis and supply a guide for operators when choosing the parameters of the networks. Finally, we show that such systems are viable, as they attain a very low probability of long disconnections with a very low maintenance cost.
1008.
Montero-Alejo, Ana Lilian; Proupin, Eduardo Menéndez; Palacios, Pablo; Wahnon, Perla; Conesa, José C
Ferroelectric Domains May Lead to 2-Đ Confinement of Holes but Not of Electrons in CH3NH3PbI3 Perovskite Artículo de revista
En: The Journal of Physical Chemistry C, vol. Under revi, 2017, ISSN: 1932-7447.
@article{montero-alejo_ferroelectric_2017,
title = {Ferroelectric Domains May Lead to 2-Đ Confinement of Holes but Not of Electrons in CH3NH3PbI3 Perovskite},
author = {Ana Lilian Montero-Alejo and Eduardo Menéndez Proupin and Pablo Palacios and Perla Wahnon and José C Conesa},
doi = {10.1021/acs.jpcc.7b09625},
issn = {1932-7447},
year = {2017},
date = {2017-01-01},
journal = {The Journal of Physical Chemistry C},
volume = {Under revi},
abstract = {We investigate the possibility that formation of ferroelectric domains in CH3NH3PbI3 can separate the diffusion pathways of electrons and holes. This hypothesis has been proposed to explain the large recombination time and the remarkable performance of the solar cells of hybrid perovskites. We find that a two-dimensional hole confinement in CH3NH3PbI3 is possible under room temperature conditions. Our models of the tetragonal phase show that the alignment of dipole layers of organic cations induces the confinement of holes but not of electrons. This behavior does not change even by varying the strength of the ordered dipoles. The confinement of holes is favored by the asymmetric deformation of the inorganic framework triggered by its interaction with the organic cations. However, the lattice distortions counteract the effect of the oriented organic dipoles preventing the localization of the electrons.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
We investigate the possibility that formation of ferroelectric domains in CH3NH3PbI3 can separate the diffusion pathways of electrons and holes. This hypothesis has been proposed to explain the large recombination time and the remarkable performance of the solar cells of hybrid perovskites. We find that a two-dimensional hole confinement in CH3NH3PbI3 is possible under room temperature conditions. Our models of the tetragonal phase show that the alignment of dipole layers of organic cations induces the confinement of holes but not of electrons. This behavior does not change even by varying the strength of the ordered dipoles. The confinement of holes is favored by the asymmetric deformation of the inorganic framework triggered by its interaction with the organic cations. However, the lattice distortions counteract the effect of the oriented organic dipoles preventing the localization of the electrons.
1009.
Bustamante, Andrés; Sotelo-Campos, Juan; Guerra, Daniel G; Floor, Martin; Wilson, Christian M A; Bustamante, Carlos; Báez, Mauricio
The energy cost of polypeptide knot formation and its folding consequences Artículo de revista
En: Nature Communications, vol. 8, no 1, pp. 1581, 2017, ISSN: 2041-1723.
@article{bustamante_energy_2017,
title = {The energy cost of polypeptide knot formation and its folding consequences},
author = {Andrés Bustamante and Juan Sotelo-Campos and Daniel G Guerra and Martin Floor and Christian M A Wilson and Carlos Bustamante and Mauricio Báez},
url = {http://www.nature.com/articles/s41467-017-01691-1},
doi = {10.1038/s41467-017-01691-1},
issn = {2041-1723},
year = {2017},
date = {2017-01-01},
journal = {Nature Communications},
volume = {8},
number = {1},
pages = {1581},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1010.
Karna, Nabin Kumar; Rojano, Andres; Walther, Jens H; Zambrano, Harvey A
Effect of electric field on nanocapillary imbibition in amorphous silica nanochannel Artículo de revista
En: pp. 1–10, 2017.
@article{karna_effect_2017,
title = {Effect of electric field on nanocapillary imbibition in amorphous silica nanochannel},
author = {Nabin Kumar Karna and Andres Rojano and Jens H Walther and Harvey A Zambrano},
year = {2017},
date = {2017-01-01},
pages = {1--10},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1011.
Chemistry, Physical; Physics, Chemical
Water flow enhancement in silica nanoslit channels coated with graphene . Artículo de revista
En: 2017.
@article{chemistry_water_2017,
title = {Water flow enhancement in silica nanoslit channels coated with graphene .},
author = {Physical Chemistry and Chemical Physics},
year = {2017},
date = {2017-01-01},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1012.
Perez-Acle, Tomas; Fuenzalida, Ignacio; Martin, Alberto J M; Santibañez, Rodrigo; Avaria, Rodrigo; Bernardin, Alejandro; Bustos, Alvaro M; Garrido, Daniel; Dushoff, Jonathan; Liu, James H
Stochastic simulation of multiscale complex systems with PISKaS: A rule-based approach Artículo de revista
En: Biochemical and Biophysical Research Communications, pp. 1–10, 2017, ISSN: 0006291X.
@article{perez-acle_stochastic_2017,
title = {Stochastic simulation of multiscale complex systems with PISKaS: A rule-based approach},
author = {Tomas Perez-Acle and Ignacio Fuenzalida and Alberto J M Martin and Rodrigo Santibañez and Rodrigo Avaria and Alejandro Bernardin and Alvaro M Bustos and Daniel Garrido and Jonathan Dushoff and James H Liu},
url = {http://linkinghub.elsevier.com/retrieve/pii/S0006291X17323173},
doi = {10.1016/j.bbrc.2017.11.138},
issn = {0006291X},
year = {2017},
date = {2017-01-01},
journal = {Biochemical and Biophysical Research Communications},
pages = {1--10},
abstract = {Computational simulation is a widely employed methodology to study the dynamic behavior of complex systems. Although common approaches are based either on ordinary differential equations or stochastic differential equations, these techniques make several assumptions which, when it comes to biological processes, could often lead to unrealistic models. Among others, model approaches based on differential equations entangle kinetics and causality, failing when complexity increases, separating knowledge from models, and assuming that the average behavior of the population encompasses any individual deviation. To overcome these limitations, simulations based on the Stochastic Simulation Algorithm (SSA) appear as a suitable approach to model complex biological systems. In this work, we review three different models executed in PISKaS: a rule-based framework to produce multiscale stochastic simulations of complex systems. These models span multiple time and spatial scales ranging from gene regulation up to Game Theory. In the first example, we describe a model of the core regulatory network of gene expression in Escherichia coli highlighting the continuous model improvement capacities of PISKaS. The second example describes a hypothetical outbreak of the Ebola virus occurring in a compartmentalized environment resembling cities and highways. Finally, in the last example, we illustrate a stochastic model for the prisoner's dilemma; a common approach from social sciences describing complex interactions involving trust within human populations. As whole, these models demonstrate the capabilities of PISKaS providing fertile scenarios where to explore the dynamics of complex systems.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Computational simulation is a widely employed methodology to study the dynamic behavior of complex systems. Although common approaches are based either on ordinary differential equations or stochastic differential equations, these techniques make several assumptions which, when it comes to biological processes, could often lead to unrealistic models. Among others, model approaches based on differential equations entangle kinetics and causality, failing when complexity increases, separating knowledge from models, and assuming that the average behavior of the population encompasses any individual deviation. To overcome these limitations, simulations based on the Stochastic Simulation Algorithm (SSA) appear as a suitable approach to model complex biological systems. In this work, we review three different models executed in PISKaS: a rule-based framework to produce multiscale stochastic simulations of complex systems. These models span multiple time and spatial scales ranging from gene regulation up to Game Theory. In the first example, we describe a model of the core regulatory network of gene expression in Escherichia coli highlighting the continuous model improvement capacities of PISKaS. The second example describes a hypothetical outbreak of the Ebola virus occurring in a compartmentalized environment resembling cities and highways. Finally, in the last example, we illustrate a stochastic model for the prisoner's dilemma; a common approach from social sciences describing complex interactions involving trust within human populations. As whole, these models demonstrate the capabilities of PISKaS providing fertile scenarios where to explore the dynamics of complex systems.
1013.
Ruiz-Fernández, Álvaro Rodrigo
Insertion and Expulsion Mechanism of an Amphiphile in a Membrane Mimetic Artículo de revista
En: The Journal of Physical Chemistry C, pp. acs.jpcc.7b09694, 2017, ISSN: 1932-7447.
@article{ruiz-fernandez_insertion_2017,
title = {Insertion and Expulsion Mechanism of an Amphiphile in a Membrane Mimetic},
author = {Álvaro Rodrigo Ruiz-Fernández},
url = {http://pubs.acs.org/doi/10.1021/acs.jpcc.7b09694},
doi = {10.1021/acs.jpcc.7b09694},
issn = {1932-7447},
year = {2017},
date = {2017-01-01},
journal = {The Journal of Physical Chemistry C},
pages = {acs.jpcc.7b09694},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1014.
Pastenes, Luis; Valdivieso, Camilo; Genova, Alex Di; Travisany, Dante; Hart, Andrew; Montecino, Martín; Orellana, Ariel; Gonzalez, Mauricio; Gutiérrez, Rodrigo A; Allende, Miguel L; Maass, Alejandro; Méndez, Marco A
Global gene expression analysis provides insight into local adaptation to geothermal streams in tadpoles of the Andean toad Rhinella spinulosa Artículo de revista
En: Scientific Reports, 2017, ISSN: 20452322.
@article{pastenes_global_2017,
title = {Global gene expression analysis provides insight into local adaptation to geothermal streams in tadpoles of the Andean toad Rhinella spinulosa},
author = {Luis Pastenes and Camilo Valdivieso and Alex Di Genova and Dante Travisany and Andrew Hart and Martín Montecino and Ariel Orellana and Mauricio Gonzalez and Rodrigo A Gutiérrez and Miguel L Allende and Alejandro Maass and Marco A Méndez},
doi = {10.1038/s41598-017-01982-z},
issn = {20452322},
year = {2017},
date = {2017-01-01},
journal = {Scientific Reports},
abstract = {The anuran Rhinella spinulosa is distributed along the Andes Range at altitudes that undergo wide daily and seasonal variation in temperature. One of the populations inhabits geothermal streams, a stable environment that influences life history traits such as the timing of metamorphosis. To investigate whether this population has undergone local adaptation to this unique habitat, we carried out transcriptome analyses in animals from two localities in two developmental stages (prometamorphic and metamorphic) and exposed them to two temperatures (20 and 25 °C). RNA-Seq, de novo assembly and annotation defined a transcriptome revealing 194,469 high quality SNPs, with 1,507 genes under positive selection. Comparisons among the experimental conditions yielded 1,593 differentially expressed genes. A bioinformatics search for candidates revealed a total of 70 genes that are highly likely to be implicated in the adaptive response of the population living in a stable environment, compared to those living in an environment with variable temperatures. Most importantly, the population inhabiting the geothermal environment showed decreased transcriptional plasticity and reduced genetic variation compared to its counterpart from the non-stable environment. This analysis will help to advance the understanding of the molecular mechanisms that account for the local adaptation to geothermal streams in anurans.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The anuran Rhinella spinulosa is distributed along the Andes Range at altitudes that undergo wide daily and seasonal variation in temperature. One of the populations inhabits geothermal streams, a stable environment that influences life history traits such as the timing of metamorphosis. To investigate whether this population has undergone local adaptation to this unique habitat, we carried out transcriptome analyses in animals from two localities in two developmental stages (prometamorphic and metamorphic) and exposed them to two temperatures (20 and 25 °C). RNA-Seq, de novo assembly and annotation defined a transcriptome revealing 194,469 high quality SNPs, with 1,507 genes under positive selection. Comparisons among the experimental conditions yielded 1,593 differentially expressed genes. A bioinformatics search for candidates revealed a total of 70 genes that are highly likely to be implicated in the adaptive response of the population living in a stable environment, compared to those living in an environment with variable temperatures. Most importantly, the population inhabiting the geothermal environment showed decreased transcriptional plasticity and reduced genetic variation compared to its counterpart from the non-stable environment. This analysis will help to advance the understanding of the molecular mechanisms that account for the local adaptation to geothermal streams in anurans.
1015.
Montero-Alejo, Ana L; Menéndez-Proupin, E; Palacios, P; Wahnón, P; Conesa, J C
Ferroelectric Domains May Lead to Two-Dimensional Confinement of Holes, but not of Electrons, in CH3NH3PbI3Perovskite Artículo de revista
En: Journal of Physical Chemistry C, vol. 121, no 48, pp. 26698–26705, 2017, ISSN: 19327455.
@article{montero-alejo_ferroelectric_2017b,
title = {Ferroelectric Domains May Lead to Two-Dimensional Confinement of Holes, but not of Electrons, in CH3NH3PbI3Perovskite},
author = {Ana L Montero-Alejo and E Menéndez-Proupin and P Palacios and P Wahnón and J C Conesa},
doi = {10.1021/acs.jpcc.7b09625},
issn = {19327455},
year = {2017},
date = {2017-01-01},
journal = {Journal of Physical Chemistry C},
volume = {121},
number = {48},
pages = {26698--26705},
abstract = {We investigate the possibility that formation of ferroelectric domains in CH3NH3PbI3 can separate the diffusion pathways of electrons and holes. This hypothesis has been proposed to explain the large recombination time and the remarkable performance of solar cells of hybrid perovskites. We find that a two-dimensional hole confinement in CH3NH3PbI3 is possible under room-temperature conditions. Our models of the tetragonal phase show that the alignment of dipole layers of organic cations induces the confinement of holes but not of electrons. This behavior does not change even when the strength of the ordered dipoles is varied. The confinement of holes is favored by asymmetric deformation of the inorganic framework triggered by its interaction with the organic cations. However, the lattice distortions counteract the effect of the oriented organic dipoles, preventing the localization of electrons.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
We investigate the possibility that formation of ferroelectric domains in CH3NH3PbI3 can separate the diffusion pathways of electrons and holes. This hypothesis has been proposed to explain the large recombination time and the remarkable performance of solar cells of hybrid perovskites. We find that a two-dimensional hole confinement in CH3NH3PbI3 is possible under room-temperature conditions. Our models of the tetragonal phase show that the alignment of dipole layers of organic cations induces the confinement of holes but not of electrons. This behavior does not change even when the strength of the ordered dipoles is varied. The confinement of holes is favored by asymmetric deformation of the inorganic framework triggered by its interaction with the organic cations. However, the lattice distortions counteract the effect of the oriented organic dipoles, preventing the localization of electrons.
1016.
Latapiat, Verónica; Rodríguez, Felipe E; Godoy, Francisca; Montenegro, Felipe A; Barrera, Nelson P; Huidobro-Toro, Juan P
P2X4 Receptor in Silico and Electrophysiological Approaches Reveal Insights of Ivermectin and Zinc Allosteric Modulation Artículo de revista
En: Frontiers in Pharmacology, vol. 8, pp. 918, 2017, ISSN: 1663-9812.
@article{latapiat_p2x4_2017,
title = {P2X4 Receptor in Silico and Electrophysiological Approaches Reveal Insights of Ivermectin and Zinc Allosteric Modulation},
author = {Verónica Latapiat and Felipe E Rodríguez and Francisca Godoy and Felipe A Montenegro and Nelson P Barrera and Juan P Huidobro-Toro},
url = {http://www.ncbi.nlm.nih.gov/pubmed/29326590 http://www.pubmedcentral.nih.gov/articlerender.fcgi?artid=PMC5737101 http://journal.frontiersin.org/article/10.3389/fphar.2017.00918/full},
doi = {10.3389/fphar.2017.00918},
issn = {1663-9812},
year = {2017},
date = {2017-01-01},
journal = {Frontiers in Pharmacology},
volume = {8},
pages = {918},
abstract = {Protein allosteric modulation is a pillar of metabolic regulatory mechanisms; this concept has been extended to include ion channel regulation. P2XRs are ligand-gated channels activated by extracellular ATP, sensitive to trace metals and other chemicals. By combining in silico calculations with electrophysiological recordings, we investigated the molecular basis of P2X4R modulation by Zn(II) and ivermectin, an antiparasite drug currently used in veterinary medicine. To this aim, docking studies, molecular dynamics simulations and non-bonded energy calculations for the P2X4R in the apo and holo states or in the presence of ivermectin and/or Zn(II) were accomplished. Based on the crystallized Danio rerio P2X4R, the rat P2X4R, P2X2R, and P2X7R structures were modeled, to determine ivermectin binding localization. Calculations revealed that its allosteric site is restricted to transmembrane domains of the P2X4R; the role of Y42 and W46 plus S341 and non-polar residues were revealed as essential, and are not present in the homologous P2X2R or P2X7R transmembrane domains. This finding was confirmed by preferential binding conformations and electrophysiological data, revealing P2X4R modulator specificity. Zn(II) acts in the P2X4R extracellular domain neighboring the SS3 bridge. Molecular dynamics in the different P2X4R states revealed allosterism-induced stability. Pore and lateral fenestration measurements of the P2X4R showed conformational changes in the presence of both modulators compatible with a larger opening of the extracellular vestibule. Electrophysiological studies demonstrated additive effects in the ATP-gated currents by joint applications of ivermectin plus Zn(II). The C132A P2X4R mutant was insensitive to Zn(II); but IVM caused a 4.9 ± 0.7-fold increase in the ATP-evoked currents. Likewise, the simultaneous application of both modulators elicited a 7.1 ± 1.7-fold increase in the ATP-gated current. Moreover, the C126A P2X4R mutant evoked similar ATP-gated currents comparable to those of wild-type P2X4R. Finally, a P2X4/2R chimera did not respond to IVM but Zn(II) elicited a 2.7 ± 0.6-fold increase in the ATP-gated current. The application of IVM plus Zn(II) evoked a 2.7 ± 0.9-fold increase in the ATP-gated currents. In summary, allosteric modulators caused additive ATP-gated currents; consistent with lateral fenestration enlargement. Energy calculations demonstrated a favorable transition of the holo receptor state following both allosteric modulators binding, as expected for allosteric interactions.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Protein allosteric modulation is a pillar of metabolic regulatory mechanisms; this concept has been extended to include ion channel regulation. P2XRs are ligand-gated channels activated by extracellular ATP, sensitive to trace metals and other chemicals. By combining in silico calculations with electrophysiological recordings, we investigated the molecular basis of P2X4R modulation by Zn(II) and ivermectin, an antiparasite drug currently used in veterinary medicine. To this aim, docking studies, molecular dynamics simulations and non-bonded energy calculations for the P2X4R in the apo and holo states or in the presence of ivermectin and/or Zn(II) were accomplished. Based on the crystallized Danio rerio P2X4R, the rat P2X4R, P2X2R, and P2X7R structures were modeled, to determine ivermectin binding localization. Calculations revealed that its allosteric site is restricted to transmembrane domains of the P2X4R; the role of Y42 and W46 plus S341 and non-polar residues were revealed as essential, and are not present in the homologous P2X2R or P2X7R transmembrane domains. This finding was confirmed by preferential binding conformations and electrophysiological data, revealing P2X4R modulator specificity. Zn(II) acts in the P2X4R extracellular domain neighboring the SS3 bridge. Molecular dynamics in the different P2X4R states revealed allosterism-induced stability. Pore and lateral fenestration measurements of the P2X4R showed conformational changes in the presence of both modulators compatible with a larger opening of the extracellular vestibule. Electrophysiological studies demonstrated additive effects in the ATP-gated currents by joint applications of ivermectin plus Zn(II). The C132A P2X4R mutant was insensitive to Zn(II); but IVM caused a 4.9 ± 0.7-fold increase in the ATP-evoked currents. Likewise, the simultaneous application of both modulators elicited a 7.1 ± 1.7-fold increase in the ATP-gated current. Moreover, the C126A P2X4R mutant evoked similar ATP-gated currents comparable to those of wild-type P2X4R. Finally, a P2X4/2R chimera did not respond to IVM but Zn(II) elicited a 2.7 ± 0.6-fold increase in the ATP-gated current. The application of IVM plus Zn(II) evoked a 2.7 ± 0.9-fold increase in the ATP-gated currents. In summary, allosteric modulators caused additive ATP-gated currents; consistent with lateral fenestration enlargement. Energy calculations demonstrated a favorable transition of the holo receptor state following both allosteric modulators binding, as expected for allosteric interactions.
1017.
Rodriguez-moreno, Pedro A; Rivara, Maria-cecilia
Lepp-WCentroid method for tetrahedral mesh improvement Artículo de revista
En: SciVerse ScienceDirect - Elsevier Ltd, pp. 0–4, 2017.
@article{rodriguez-moreno_lepp-wcentroid_2017,
title = {Lepp-WCentroid method for tetrahedral mesh improvement},
author = {Pedro A Rodriguez-moreno and Maria-cecilia Rivara},
year = {2017},
date = {2017-01-01},
journal = {SciVerse ScienceDirect - Elsevier Ltd},
pages = {0--4},
abstract = {In this paper we propose an improved Lepp-centroid algorithm for the refinement of 3D triangulations which quickly increases the proportion of better tetrahedra in the mesh. This generalizes and improves previous Lepp-bisection algorithm in three-dimensions. We also study the practical behavior of the algorithm. The algorithm is a simple and fast mesh refinement tool for adaptive finite element methods. This has also great potential to be combined with local mesh improvement operations to quickly eliminate bad quality tetrahedra.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
In this paper we propose an improved Lepp-centroid algorithm for the refinement of 3D triangulations which quickly increases the proportion of better tetrahedra in the mesh. This generalizes and improves previous Lepp-bisection algorithm in three-dimensions. We also study the practical behavior of the algorithm. The algorithm is a simple and fast mesh refinement tool for adaptive finite element methods. This has also great potential to be combined with local mesh improvement operations to quickly eliminate bad quality tetrahedra.
1018.
Flores-Quiroz, Angela; Palma-Behnke, Rodrigo; Zakeri, Golbon; Moreno, Rodrigo
A column generation approach for solving generation expansion planning problems with high renewable energy penetration Artículo de revista
En: Electric Power Systems Research, vol. 136, pp. 232–241, 2016.
@article{FloresQuiroz2016,
title = {A column generation approach for solving generation expansion planning problems with high renewable energy penetration},
author = {Angela Flores-Quiroz and Rodrigo Palma-Behnke and Golbon Zakeri and Rodrigo Moreno},
url = {https://doi.org/10.1016/j.epsr.2016.02.011},
doi = {10.1016/j.epsr.2016.02.011},
year = {2016},
date = {2016-07-01},
journal = {Electric Power Systems Research},
volume = {136},
pages = {232--241},
publisher = {Elsevier BV},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1019.
Escalona, Yerko; Garate, Jose A.; Araya-Secchi, Raul; Huynh, Tien; Zhou, Ruhong; Perez-Acle, Tomas
Exploring the Membrane Potential of Simple Dual-Membrane Systems as Models for Gap-Junction Channels Artículo de revista
En: Biophysical Journal, vol. 110, no 12, pp. 2678–2688, 2016.
@article{Escalona2016,
title = {Exploring the Membrane Potential of Simple Dual-Membrane Systems as Models for Gap-Junction Channels},
author = {Yerko Escalona and Jose~A. Garate and Raul Araya-Secchi and Tien Huynh and Ruhong Zhou and Tomas Perez-Acle},
url = {https://doi.org/10.1016/j.bpj.2016.05.005},
doi = {10.1016/j.bpj.2016.05.005},
year = {2016},
date = {2016-06-01},
journal = {Biophysical Journal},
volume = {110},
number = {12},
pages = {2678--2688},
publisher = {Elsevier BV},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
1020.
Escalona, Yerko; Garate, Jose A.; Araya-Secchi, Raul; Huynh, Tien; Zhou, Ruhong; Perez-Acle, Tomas
Exploring the Membrane Potential of Simple Dual-Membrane Systems as Models for Gap-Junction Channels Artículo de revista
En: Biophysical Journal, vol. 110, no 12, pp. 2678–2688, 2016.
@article{Escalona2016b,
title = {Exploring the Membrane Potential of Simple Dual-Membrane Systems as Models for Gap-Junction Channels},
author = {Yerko Escalona and Jose~A. Garate and Raul Araya-Secchi and Tien Huynh and Ruhong Zhou and Tomas Perez-Acle},
url = {https://doi.org/10.1016/j.bpj.2016.05.005},
doi = {10.1016/j.bpj.2016.05.005},
year = {2016},
date = {2016-06-01},
journal = {Biophysical Journal},
volume = {110},
number = {12},
pages = {2678--2688},
publisher = {Elsevier BV},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Equipo
Equipo humano del NLHPC
Socios
Instituciones asociadas al NLHPC