@article{986, abstract = {The many-body localization transition (MBLT) between ergodic and many-body localized phases in disordered interacting systems is a subject of much recent interest. The statistics of eigenenergies is known to be a powerful probe of crossovers between ergodic and integrable systems in simpler examples of quantum chaos. We consider the evolution of the spectral statistics across the MBLT, starting with mapping to a Brownian motion process that analytically relates the spectral properties to the statistics of matrix elements. We demonstrate that the flow from Wigner-Dyson to Poisson statistics is a two-stage process. First, a fractal enhancement of matrix elements upon approaching the MBLT from the delocalized side produces an effective power-law interaction between energy levels, and leads to a plasma model for level statistics. At the second stage, the gas of eigenvalues has local interactions and the level statistics belongs to a semi-Poisson universality class. We verify our findings numerically on the XXZ spin chain. We provide a microscopic understanding of the level statistics across the MBLT and discuss implications for the transition that are strong constraints on possible theories.}, author = {Maksym Serbyn and Moore, Joel E}, journal = {Physical Review B - Condensed Matter and Materials Physics}, number = {4}, publisher = {American Physical Society}, title = {{Spectral statistics across the many-body localization transition}}, doi = {10.1103/PhysRevB.93.041424}, volume = {93}, year = {2016}, } @misc{9862, author = {Roux, Camille and Fraisse, Christelle and Romiguier, Jonathan and Anciaux, Youann and Galtier, Nicolas and Bierne, Nicolas}, publisher = {Public Library of Science}, title = {{Simulation study to test the robustness of ABC in face of recent times of divergence}}, doi = {10.1371/journal.pbio.2000234.s016}, year = {2016}, } @misc{9863, author = {Roux, Camille and Fraisse, Christelle and Romiguier, Jonathan and Anciaux, Youann and Galtier, Nicolas and Bierne, Nicolas}, publisher = {Public Library of Science}, title = {{Accessions of surveyed individuals, geographic locations and summary statistics}}, doi = {10.1371/journal.pbio.2000234.s017}, year = {2016}, } @misc{9864, abstract = {Viral capsids are structurally constrained by interactions among the amino acids (AAs) of their constituent proteins. Therefore, epistasis is expected to evolve among physically interacting sites and to influence the rates of substitution. To study the evolution of epistasis, we focused on the major structural protein of the ϕX174 phage family by, first, reconstructing the ancestral protein sequences of 18 species using a Bayesian statistical framework. The inferred ancestral reconstruction differed at eight AAs, for a total of 256 possible ancestral haplotypes. For each ancestral haplotype and the extant species, we estimated, in silico, the distribution of free energies and epistasis of the capsid structure. We found that free energy has not significantly increased but epistasis has. We decomposed epistasis up to fifth order and found that higher-order epistasis sometimes compensates pairwise interactions making the free energy seem additive. The dN/dS ratio is low, suggesting strong purifying selection, and that structure is under stabilizing selection. We synthesized phages carrying ancestral haplotypes of the coat protein gene and measured their fitness experimentally. Our findings indicate that stabilizing mutations can have higher fitness, and that fitness optima do not necessarily coincide with energy minima.}, author = {Fernandes Redondo, Rodrigo A and de Vladar, Harold and Włodarski, Tomasz and Bollback, Jonathan P}, publisher = {The Royal Society}, title = {{Data from evolutionary interplay between structure, energy and epistasis in the coat protein of the ϕX174 phage family}}, doi = {10.6084/m9.figshare.4315652.v1}, year = {2016}, } @misc{9866, author = {Zagórski, Marcin P and Burda, Zdzisław and Wacław, Bartłomiej}, publisher = {Public Library of Science}, title = {{ZIP-archived directory containing all data and computer programs}}, doi = {10.1371/journal.pcbi.1005218.s009}, year = {2016}, } @misc{9867, abstract = {In the beginning of our experiment, subjects were asked to read a few pages on their computer screens that would explain the rules of the subsequent game. Here, we provide these instructions, translated from German.}, author = {Hilbe, Christian and Hagel, Kristin and Milinski, Manfred}, publisher = {Public Library of Science}, title = {{Experimental game instructions}}, doi = {10.1371/journal.pone.0163867.s008}, year = {2016}, } @misc{9868, abstract = {The raw data file containing the experimental decisions of all our study subjects.}, author = {Hilbe, Christian and Hagel, Kristin and Milinski, Manfred}, publisher = {Public Library of Science}, title = {{Experimental data}}, doi = {10.1371/journal.pone.0163867.s009}, year = {2016}, } @misc{9869, abstract = {A lower bound on the error of a positional estimator with limited positional information is derived.}, author = {Hillenbrand, Patrick and Gerland, Ulrich and Tkačik, Gašper}, publisher = {Public Library of Science}, title = {{Error bound on an estimator of position}}, doi = {10.1371/journal.pone.0163628.s001}, year = {2016}, } @article{987, abstract = {In contrast to bulk FeSe, which exhibits nematic order and low temperature superconductivity, highly doped FeSe reverses the situation, having high temperature superconductivity appearing alongside a suppression of nematic order. To investigate this phenomenon, we study a minimal electronic model of FeSe, with interactions that enhance nematic fluctuations. This model is sign problem free, and is simulated using determinant quantum Monte Carlo (DQMC). We developed a DQMC algorithm with parallel tempering, which proves to be an efficient source of global updates and allows us to access the region of strong interactions. Over a wide range of intermediate couplings, we observe superconductivity with an extended s-wave order parameter, along with enhanced, but short-ranged, q=(0,0) ferro-orbital (nematic) order. These results are consistent with approximate weak-coupling treatments that predict that nematic fluctuations lead to superconducting pairing. Surprisingly, in the parameter range under study, we do not observe nematic long-range order. Instead, at stronger coupling an unusual insulating phase with q=(π,π) antiferro-orbital order appears, which is missed by weak-coupling approximations.}, author = {Dumitrescu, Philipp T and Maksym Serbyn and Scalettar, Richard T and Vishwanath, Ashvin K}, journal = {Physical Review B - Condensed Matter and Materials Physics}, number = {15}, publisher = {American Physical Society}, title = {{Superconductivity and nematic fluctuations in a model of doped FeSe monolayers: Determinant quantum Monte Carlo study}}, doi = {10.1103/PhysRevB.94.155127}, volume = {94}, year = {2016}, } @misc{9870, abstract = {The effect of noise in the input field on an Ising model is approximated. Furthermore, methods to compute positional information in an Ising model by transfer matrices and Monte Carlo sampling are outlined.}, author = {Hillenbrand, Patrick and Gerland, Ulrich and Tkačik, Gašper}, publisher = {Public Library of Science}, title = {{Computation of positional information in an Ising model}}, doi = {10.1371/journal.pone.0163628.s002}, year = {2016}, } @misc{9871, abstract = {The positional information in a discrete morphogen field with Gaussian noise is computed.}, author = {Hillenbrand, Patrick and Gerland, Ulrich and Tkačik, Gašper}, publisher = {Public Library of Science}, title = {{Computation of positional information in a discrete morphogen field}}, doi = {10.1371/journal.pone.0163628.s003}, year = {2016}, } @misc{9873, author = {Boehm, Alex and Arnoldini, Markus and Bergmiller, Tobias and Röösli, Thomas and Bigosch, Colette and Ackermann, Martin}, publisher = {Public Library of Science}, title = {{Quantification of the growth rate reduction as a consequence of age-specific mortality}}, doi = {10.1371/journal.pgen.1005974.s015}, year = {2016}, } @article{363, abstract = {Lead halide perovskite materials have attracted significant attention in the context of photovoltaics and other optoelectronic applications, and recently, research efforts have been directed to nanostructured lead halide perovskites. Collodial nanocrystals (NCs) of cesium lead halides (CsPbX3, X = Cl, Br, I) exhibit bright photoluminescence, with emission tunable over the entire visible spectral region. However, previous studies on CsPbX3 NCs did not address key aspects of their chemistry and photophysics such as surface chemistry and quantitative light absorption. Here, we elaborate on the synthesis of CsPbBr3 NCs and their surface chemistry. In addition, the intrinsic absorption coefficient was determined experimentally by combining elemental analysis with accurate optical absorption measurements. 1H solution nuclear magnetic resonance spectroscopy was used to characterize sample purity, elucidate the surface chemistry, and evaluate the influence of purification methods on the surface composition. We find that ligand binding to the NC surface is highly dynamic, and therefore, ligands are easily lost during the isolation and purification procedures. However, when a small amount of both oleic acid and oleylamine is added, the NCs can be purified, maintaining optical, colloidal, and material integrity. In addition, we find that a high amine content in the ligand shell increases the quantum yield due to the improved binding of the carboxylic acid.}, author = {De Roo, Jonathan and Ibáñez, Maria and Geiregat, Pieter and Nedelcu, Georgian and Walravens, Willem and Maes, Jorick and Martins, Jose and Van Driessche, Isabel and Kovalenko, Maksym and Hens, Zeger}, journal = {ACS Nano}, number = {2}, pages = {2071 -- 2081}, publisher = {American Chemical Society}, title = {{Highly dynamic ligand binding and light absorption coefficient of cesium lead bromide perovskite nanocrystals}}, doi = {10.1021/acsnano.5b06295}, volume = {10}, year = {2016}, } @article{364, abstract = {The development of highly active, low cost and stable electrocatalysts for direct alcohol fuel cells remains a critical challenge. While Pd2Sn has been reported as an excellent catalyst for the ethanol oxidation reaction (EOR), here we present DFT analysis results showing the (100) and (001) facets of orthorhombic Pd2Sn to be more favourable for the EOR than (010). Accordingly, using tri-n-octylphosphine, oleylamine (OLA) and methylamine hydrochloride as size and shape directing agents, we produced colloidal Pd2Sn nanorods (NRs) grown in the [010] direction. Such Pd2Sn NRs, supported on graphitic carbon, showed excellent performance and stability as an anode electrocatalyst for the EOR in alkaline media, exhibiting 3 times and 10 times higher EOR current densities than that of Pd2Sn and Pd nanospheres, respectively. We associate this improved performance with the favourable faceting of the NRs.}, author = {Luo, Zhishan and Lu, Jianmin and Flox, Cristina and Nafria, Raquel and Genç, Aziz and Arbiol, Jordi and Llorca, Jordi and Ibanez Sabate, Maria and Morante, Joan and Cabot, Andreu}, journal = {Journal of Materials Chemistry A}, number = {42}, pages = {16706 -- 16713}, publisher = {Royal Society of Chemistry}, title = {{Pd2Sn [010] nanorods as a highly active and stable ethanol oxidation catalyst}}, doi = {10.1039/c6ta06430b}, volume = {4}, year = {2016}, } @article{366, abstract = {Cesium lead halide (CsPbX3, X = Cl, Br, I) nanocrystals (NCs) offer exceptional optical properties for several potential applications but their implementation is hindered by a low chemical and structural stability and limited processability. In the present work, we developed a new method to efficiently coat CsPbX3 NCs, which resulted in their increased chemical and optical stability as well as processability. The method is based on the incorporation of poly(maleic anhydride-alt-1-octadecene) (PMA) into the synthesis of the perovskite NCs. The presence of PMA in the ligand shell stabilizes the NCs by tightening the ligand binding, limiting in this way the NC surface interaction with the surrounding media. We further show that these NCs can be embedded in self-standing silicone/glass plates as down-conversion filters for the fabrication of monochromatic green and white light emitting diodes (LEDs) with narrow bandwidths and appealing color characteristics.}, author = {Meyn, Michaela and Perálvarez, Mariano and Heuer Jungemann, Amelie and Hertog, Wim and Ibanez Sabate, Maria and Nafria, Raquel and Genç, Aziz and Arbiol, Jordi and Kovalenko, Maksym and Carreras, Josep and Cabot, Andreu and Kanaras, Antonios}, journal = {ACS Applied Materials and Interfaces}, number = {30}, pages = {19579 -- 19586}, publisher = {American Chemical Society}, title = {{Polymer enhanced stability of inorganic perovskite nanocrystals and their application in color conversion LEDs}}, doi = {10.1021/acsami.6b02529}, volume = {8}, year = {2016}, } @article{367, abstract = {The functional properties of quaternary I2–II–IV–VI4 nanomaterials, with potential interest in various technological fields, are highly sensitive to compositional variations, which is a challenging parameter to adjust. Here we demonstrate the presence of phosphonic acids to aid controlling the reactivity of the II element monomer to be incorporated in quaternary Cu2ZnSnSe4 nanoparticles and thus to provide a more reliable way to adjust the final nanoparticle metal ratios. Furthermore, we demonstrate the composition control in such multivalence nanoparticles to allow modifying charge carrier concentrations in nanomaterials produced from the assembly of these building blocks. }, author = {Ibáñez, Maria and Berestok, Taisiia and Dobrozhan, Oleksandr and Lalonde, Aaron and Izquierdo Roca, Victor and Shavel, Alexey and Pérez Rodríguez, Alejandro and Snyder, G Jeffrey and Cabot, Andreu}, journal = {Journal of Nanoparticle Research}, number = {8}, publisher = {Springer}, title = {{Phosphonic acids aid composition adjustment in the synthesis of Cu2+xZn1−xSnSe4−y nanoparticles}}, doi = {10.1007/s11051-016-3545-4}, volume = {18}, year = {2016}, } @article{368, abstract = {The control of the phase distribution in multicomponent nanomaterials is critical to optimize their catalytic performance. In this direction, while impressive advances have been achieved in the past decade in the synthesis of multicomponent nanoparticles and nanocomposites, element rearrangement during catalyst activation has been frequently overseen. Here, we present a facile galvanic replacement-based procedure to synthesize Co@Cu nanoparticles with narrow size and composition distributions. We further characterize their phase arrangement before and after catalytic activation. When oxidized at 350 °C in air to remove organics, Co@Cu core-shell nanostructures oxidize to polycrystalline CuO-Co3O4 nanoparticles with randomly distributed CuO and Co3O4 crystallites. During a posterior reduction treatment in H2 atmosphere, Cu precipitates in a metallic core and Co migrates to the nanoparticle surface to form Cu@Co core-shell nanostructures. The catalytic behavior of such Cu@Co nanoparticles supported on mesoporous silica was further analyzed toward CO2 hydrogenation in real working conditions.}, author = {Nafria, Raquel and Genç, Aziz and Ibáñez, Maria and Arbiol, Jprdi and Ramírez De La Piscina, Pilar and Homs, Narcís and Cabot, Andreu}, journal = {Langmuir}, number = {9}, pages = {2267 -- 2276}, publisher = {American Chemical Society}, title = {{Co Cu nanoparticles synthesis by galvanic replacement and phase rearrangement during catalytic activation}}, doi = {10.1021/acs.langmuir.5b04622}, volume = {32}, year = {2016}, } @article{369, abstract = {The efficient conversion between thermal and electrical energy by means of durable, silent and scalable solid-state thermoelectric devices has been a long standing goal. While nanocrystalline materials have already led to substantially higher thermoelectric efficiencies, further improvements are expected to arise from precise chemical engineering of nanoscale building blocks and interfaces. Here we present a simple and versatile bottom-up strategy based on the assembly of colloidal nanocrystals to produce consolidated yet nanostructured thermoelectric materials. In the case study on the PbS-Ag system, Ag nanodomains not only contribute to block phonon propagation, but also provide electrons to the PbS host semiconductor and reduce the PbS intergrain energy barriers for charge transport. Thus, PbS-Ag nanocomposites exhibit reduced thermal conductivities and higher charge carrier concentrations and mobilities than PbS nanomaterial. Such improvements of the material transport properties provide thermoelectric figures of merit up to 1.7 at 850 K.}, author = {Ibanez Sabate, Maria and Luo, Zhishan and Genç, Azoz and Piveteau, Laura and Ortega, Silvia and Cadavid, Doris and Dobrozhan, Oleksandr and Liu, Yu and Nachtegaal, Maarten and Zebarjadi, Mona and Arbiol, Jordi and Kovalenko, Maksym and Cabot, Andreu}, journal = {Nature Communications}, publisher = {Nature Publishing Group}, title = {{High performance thermoelectric nanocomposites from nanocrystal building blocks}}, doi = {doi:10.1038/ncomms10766}, volume = {7}, year = {2016}, } @article{370, abstract = {Copper-based chalcogenides that comprise abundant, low-cost, and environmental friendly elements are excellent materials for a number of energy conversion applications, including photovoltaics, photocatalysis, and thermoelectrics (TE). In such applications, the use of solution-processed nanocrystals (NCs) to produce thin films or bulk nanomaterials has associated several potential advantages, such as high material yield and throughput, and composition control with unmatched spatial resolution and cost. Here we report on the production of Cu3SbSe4 (CASe) NCs with tuned amounts of Sn and Bi dopants. After proper ligand removal, as monitored by nuclear magnetic resonance and infrared spectroscopy, these NCs were used to produce dense CASe bulk nanomaterials for solid state TE energy conversion. By adjusting the amount of extrinsic dopants, dimensionless TE figures of merit (ZT) up to 1.26 at 673 K were reached. Such high ZT values are related to an optimized carrier concentration by Sn doping, a minimized lattice thermal conductivity due to efficient phonon scattering at point defects and grain boundaries, and to an increase of the Seebeck coefficient obtained by a modification of the electronic band structure with Bi doping. Nanomaterials were further employed to fabricate ring-shaped TE generators to be coupled to hot pipes, which provided 20 mV and 1 mW per TE element when exposed to a 160 °C temperature gradient. The simple design and good thermal contact associated with the ring geometry and the potential low cost of the material solution processing may allow the fabrication of TE generators with short payback times.}, author = {Liu, Yu and García, Gregorio and Ortega, Silvia and Cadavid, Doris and Palacios, Pablo and Lu, Jinyu and Ibanez, Maria and Xi, Lili and De Roo, Jonathan and López, Antonio and Márti Sánchez, Sara and Cabezas, Ignasi and De La Mata, Maria and Luo, Zhishan and Dun, Chaocha and Dobrozhan, Oleksandr and Carroll, David and Zhang, Wenging and Martins, José and Kovalenko, Mksym and Arbiol, Jordi and Noriega, German and Song, Jiming and Wahnón, Perla and Cabot, Andreu}, journal = {Journal of Materials Chemistry A}, number = {6}, pages = {2592 -- 2602}, publisher = {Royal Society of Chemistry}, title = {{Solution based synthesis and processing of Sn and Bi doped Cu inf 3 inf SbSe inf 4 inf nanocrystals nanomaterials and ring shaped thermoelectric generators}}, doi = {10.1039/C6TA08467B}, volume = {5}, year = {2016}, } @article{371, abstract = {The design and engineering of earth-abundant catalysts that are both cost-effective and highly active for water splitting are crucial challenges in a number of energy conversion and storage technologies. In this direction, herein we report the synthesis of Fe3O4@NiFexOy core-shell nanoheterostructures and the characterization of their electrocatalytic performance toward the oxygen evolution reaction (OER). Such nanoparticles (NPs) were produced by a two-step synthesis procedure involving the colloidal synthesis of Fe3O4 nanocubes with a defective shell and the posterior diffusion of nickel cations within this defective shell. Fe3O4@NiFexOy NPs were subsequently spin-coated over ITO-covered glass and their electrocatalytic activity toward water oxidation in carbonate electrolyte was characterized. Fe3O4@NiFexOy catalysts reached current densities above 1 mA/cm2 with a 410 mV overpotential and Tafel slopes of 48 mV/dec, which is among the best electrocatalytic performances reported in carbonate electrolyte.}, author = {Luo, Zhishan and Márti Sánchez, Sara and Nafria, Raquel and Joshua, Gihan and De La Mata, Maria and Guardia, Pablo and Flox, Christina and Martínez Boubeta, Carlos and Simeonidis, Konstantinos and Llorca, Jordi and Morante, Joan and Arbiol, Jordi and Ibanez Sabate, Maria and Cabot, Andreu}, journal = {ACS Applied Materials and Interfaces}, number = {43}, pages = {29461 -- 29469}, publisher = {American Chemical Society}, title = {{Fe3O4@NiFexOy nanoparticles with enhanced electrocatalytic properties for oxygen evolution in carbonate electrolyte}}, doi = {10.1021/acsami.6b09888}, volume = {8}, year = {2016}, }