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If neutrinos are their own antiparticles the otherwise-forbidden nuclear reaction known as neutrinoless double beta decay can occur. The very long lifetime expected for these exceptional events makes its detection a daunting task. In order to conduct an almost background-free experiment, the NEXT collaboration is investigating novel synthetic molecular sensors that may capture the Ba dication produced in the decay of certain Xe isotopes in a high-pressure gas experiment. The use of such molecular detectors immobilized on surfaces must be explored in the ultra-dry environment of a xenon gas chamber. Here, using a combination of highly sensitive surface science techniques in ultra-high vacuum, we demonstrate the possibility of employing the so-called Fluorescent Bicolor Indicator as the molecular component of the sensor. We unravel the ion capture process for these molecular indicators immobilized on a surface and explain the origin of the emission fluorescence shift associated to the ion trapping., This material is based upon work supported by the following agencies and institutions: the European Research Council (ERC) under ERC-2020-SyG 951281; the MCIN/AEI/10.13039/501100011033 of Spain and ERDF A way of making Europe under grants PID2020-114252GB-I00, PID2019-107338RB-C63, PID2019-104772GB-I00, PID2019-111281GB-I00, and RTI2018-095979, the Severo Ochoa Program grant CEX2018-000867-S; the Basque Government (GV/EJ) under grants IT-1553-22, IT-1591-22. The NEXT Collaboration acknowledges support from the following agencies and institutions: the European Union’s Framework Programme for Research and Innovation Horizon 2020 (2014-2020) under Grant Agreement No. 957202-HIDDEN; the MCIN/AEI of Spain and ERDF A way of making Europe under grants RTI2018-095979 and PID2021-125475NB, the Severo Ochoa Program grant CEX2018-000867-S and the Ramón y Cajal program grant RYC-2015-18820; the Generalitat Valenciana of Spain under grants PROMETEO/2021/087 and CIDEGENT/2019/049; the Department of Education of the Basque Government of Spain under the predoctoral training program non-doctoral research personnel; the Portuguese FCT under project UID/FIS/04559/2020 to fund the activities of LIBPhys-UC; the Pazy Foundation (Israel) under grants 877040 and 877041; the US Department of Energy under contracts number DE-AC02-06CH11357 (Argonne National Laboratory), DE-AC02-07CH11359 (Fermi National Accelerator Laboratory), DE-FG02-13ER42020 (Texas A&M), DE-SC0019054 (Texas Arlington) and DE-SC0019223 (Texas Arlington); the US National Science Foundation under award number NSF CHE 2004111; the Robert A Welch Foundation under award number Y-2031-20200401. Finally, we are grateful to the Laboratorio Subterráneo de Canfranc for hosting and supporting the NEXT experiment.

18 pags., 11 figs., Particulate Guanylyl Cyclase Receptor A (pGC-A) is a natriuretic peptide membrane receptor, playing a vital role in controlling cardiovascular, renal, and endocrine functions. The extracellular domain interacts with natriuretic peptides and triggers the intracellular guanylyl cyclase domain to convert GTP to cGMP. To effectively develop methods to regulate pGC-A, structural information on the full-length form is needed. However, structural data on the transmembrane and intracellular domains are lacking. This work presents expression and optimization using baculovirus, along with the first purification of functional full-length human pGC-A. In vitro assays revealed the pGC-A tetramer was functional in detergent micelle solution. Based on our purification results and previous findings that dimer formation is required for functionality, we propose a tetramer complex model with two functional subunits. Previous research suggested pGC-A signal transduction is an ATP-dependent, two-step mechanism. Our results show the binding ligand also moderately activates pGC-A, and ATP is not crucial for activation of guanylyl cyclase. Furthermore, crystallization of full-length pGC-A was achieved, toward determination of its structure. Needle-shaped crystals with 3 Å diffraction were observed by serial crystallography. This work paves the road for determination of the full-length pGC-A structure and provides new information on the signal transduction mechanism., Tis project was supported by an award to J.C.B. and P.F. from the Mayo/ASU Structural Biology Alliance and by the Biodesign Center for Applied Structural Discovery at Arizona State University. Tis research used resources of the Advanced Photon Source, a U.S. Department of Energy (DOE) Ofce of Science user facility operated for the DOE Ofce of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357.

This article is part of the themed collection: Recent Open Access Articles, A metal–insulator transition is observed in spin–orbit-coupled IrO2 thin films upon reduction of the film thickness. In the epitaxially grown samples, the critical thickness (t ∼ 1.5–2.2 nm) is found to depend on growth orientation (001), (100) or (110). Interestingly from the applied point of view, the insulating behavior is found even in polycrystalline ultrathin films. By analyzing the experimental electrical response with various theoretical models, we find good fits to the Efros–Shklovskii-VRH and the Arrhenius-type behaviors, which suggests an important role of electron correlations in determining the electrical properties of IrO2. Our magnetic measurements also point to a significant role of magnetic order. Altogether, our results would point to a mixed Slater- and Mott-type of insulator., This work was partially supported by the Spanish MINECO projects MAT2014-54425-R (MINECO/FEDER, UE), MAT2017-82970-C2-R (AEI/FEDER, UE), MAT2017-83468-R (AEI/FEDER, UE), MAT2017-87134-C02-01-R (AEI/FEDER, UE) and MAT2017-87134-C02-02-R (AEI/FEDER, UE), the Spanish MICINN project PID2020-115159GB-I00 / AEI / 10.13039/501100011033 and by the Aragon Regional Government (Projects No. E12-20R and E28-20R). E. A-E acknowledges the Spanish MINECO and the European Social Fund for an FPI (Formación de Personal Investigador, 2015) grant. R. B. acknowledges funding support from the European Union's Horizon 2020 research and innovation program under the Marie Skłodowska-Curie grant agreement no. 665919. This research used resources of the APS, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. We acknowledge Diamond Light Source for time on I20-Scanning under Proposal SP-17266. The research leading to this result has been supported by the project CALIPSOplus under the Grant Agreement 730872 from the EU Framework Programme for Research and Innovation Horizon 2020. The authors acknowledge funding from the project Quantox of QuantERA ERA-NET Cofund of Quantum Technologies (Grant Agreement No. 731473) implemented within the European Union's Horizon 2020 Programme.

In Sr2NiIrO6 long-range Ir-Ir antiferromagnetic exchange interactions have been reported to overcome the ferromagnetic Ni-Ir interactions hampering the otherwise expected ferromagnetic behavior. Prompted by this, a combination of x-ray absorption spectroscopy and x-ray diffraction at high pressure is used here to investigate the interplay between the magnetic structure of the Ir sublattice and lattice degrees of freedom. The compression of Sr2NiIrO6 drives an unexpected nonmonotonic change of the x-ray magnetic circular dichroism (XMCD) spectra: The intensity first decreases in the 0- to 18-GPa range, then shows an increase in the 18- to 30-GPa range and again decreases for higher pressures. The XMCD intensity, a measure of the net magnetization in the Ir sublattice, however, is found to remain very low in the whole pressure range so the observed changes do not correspond with a transition from antiferromagnetic to ferromagnetic or ferrimagnetic order. The evolution of the XMCD is better explained in terms of a weakening/strengthening of the long-range antiferromagnetic (AFM) Ir-Ir interaction between ferromagnetic planes associated with the reduction of the lattice parameters. In particular, a correlation can be established between the evolution of the b/a ratio and the weakening/strengthening of the AFM interaction., This work was supported by Spanish MINECO Projects No. MAT2014-54425-R (AEI/FEDER, UE), No. MAT201783468-R (AEI/FEDER, UE), and No. MAT2017-84496R (AEI/FEDER, UE), MICINN Project No. PID2020115159GB-I00/AEI/10.13039/501100011033, and the regional Government of Aragon (Grant No. E12-20R RASMIA). E.A.-E. acknowledges the Spanish MINECO and the European Social Fund for a FPI (Formación de Personal Investigador, 2015) grant. This research used resources of the APS, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DEAC02-06CH11357.

NEXT Collaboration: et al., We report a measurement of the half-life of the 136Xe two-neutrino double-β decay performed with a novel direct-background-subtraction technique. The analysis relies on the data collected with the NEXT-White detector operated with 136Xe-enriched and 136Xe-depleted xenon, as well as on the topology of double-electron tracks. With a fiducial mass of only 3.5 kg of Xe, a half-life of 2.34+0.80−0.46(stat)+0.30−0.17(sys)×1021yr is derived from the background-subtracted energy spectrum. The presented technique demonstrates the feasibility of unique background-model-independent neutrinoless double-β-decay searches., The NEXT Collaboration acknowledges support from the following agencies and institutions: the European Research Council (ERC) under Grant No.951281-BOLD; the European Union’s Framework Programme for Research and Innovation Horizon 2020 (2014–2020) under Grant No. 957202-HIDDEN; the MCIN/AEI/10.13039/501100011033 of Spain and ERDF “Away of making Europe” under Grant No.RTI2018-095979, the Severo Ochoa Program Grant No.CEX2018-000867-S, and the María de Maeztu Program Grant No.MDM-2016-0692; the Generalitat Valenciana of Spain under Grants No. PROMETEO/2021/087 and No. CIDEGENT/2019/049; the Portuguese FCT under Project No. UID/FIS/04559/2020 to fund the activities of LIB Phys-UC; the Pazy Foundation (Israel) under Grants No.877040 and No.877041; the U.S. Department of Energy under Contracts No.DE-AC02-06CH11357(Argonne National Laboratory),No. DE-AC02-07CH11359 (Fermi National Accelerator Laboratory), No. DE-FG02-13ER42020 (TexasA&M),No.DE-SC0019054 (Texas Arlington), and No.DE-SC0019223 (Arlington,TX); the U.S. National Science Foundation under Grant No. CHE2004111;and the Robert A. Welch Foundation under Grant No.Y-203120200401. D.G.D. acknowledges support from the Ramón y Cajal program (Spain) under Contract No. RYC-2015-18820.

Pedro H. Bernardinelli et al., We present a search for outer solar system objects in the 6 yr of data from the Dark Energy Survey (DES). The DES covered a contiguous 5000 deg2 of the southern sky with ≈80,000 3 deg2 exposures in the grizY filters between 2013 and 2019. This search yielded 812 trans-Neptunian objects (TNOs), one Centaur and one Oort cloud comet, 458 reported here for the first time. We present methodology that builds upon our previous search on the first 4 yr of data. All images were reprocessed with an optimized detection pipeline that leads to an average completeness gain of 0.47 mag per exposure, as well as improved transient catalog production and algorithms for linkage of detections into orbits. All objects were verified by visual inspection and by the "sub-threshold significance," the signal-to-noise ratio in the stack of images in which its presence is indicated by the orbit, but no detection was reported. This yields a pure catalog complete to r ≈ 23.8 mag and distances 29 < d < 2500 au. The TNOs have minimum (median) of 7 (12) nights' detections and arcs of 1.1 (4.2) yr, and will have grizY magnitudes available in a further publication. We present software for simulating our observational biases for comparisons of models to our detections. Initial inferences demonstrating the catalog's statistical power are: the data are inconsistent with the CFEPS-L7 model for the classical Kuiper Belt; the 16 "extreme" TNOs (a > 150 au, q > 30 au) are consistent with the null hypothesis of azimuthal isotropy; and nonresonant TNOs with q > 38 au, a > 50 au show a significant tendency to be sunward of major mean-motion resonances., University of Pennsylvania authors have been supported in this work by grants AST-1515804 and AST-2009210 from the National Science Foundation, and grant DE-SC0007901 from the Department of Energy. Funding for the DES Projects has been provided by the U.S. Department of Energy, the U.S. National Science Foundation, the Ministry of Science and Education of Spain, the Science and Technology Facilities Council of the United Kingdom, the Higher Education Funding Council for England, the National Center for Supercomputing Applications at the University of Illinois at Urbana-Champaign, the Kavli Institute of Cosmological Physics at the University of Chicago, the Center for Cosmology and Astro-Particle Physics at the Ohio State University, the Mitchell Institute for Fundamental Physics and Astronomy at Texas A&M University, Financiadora de Estudos e Projetos, Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro, Conselho Nacional de Desenvolvimento Científico e Tecnológico and the Ministério da Ciência, Tecnologia e Inovação, the Deutsche Forschungsgemeinschaft, and the Collaborating Institutions in the Dark Energy Survey. The Collaborating Institutions are Argonne National Laboratory, the University of California at Santa Cruz, the University of Cambridge, Centro de Investigaciones Energéticas, Medioambientales y Tecnológicas-Madrid, the University of Chicago, University College London, the DES-Brazil Consortium, the University of Edinburgh, the Eidgenössische Technische Hochschule (ETH) Zürich, Fermi National Accelerator Laboratory, the University of Illinois at Urbana-Champaign, the Institut de Ciències de l'Espai (IEEC/CSIC), the Institut de Física d'Altes Energies, Lawrence Berkeley National Laboratory, the Ludwig-Maximilians Universität München and the associated Excellence Cluster Universe, the University of Michigan, NSF's NOIRLab, the University of Nottingham, The Ohio State University, the University of Pennsylvania, the University of Portsmouth, SLAC National Accelerator Laboratory, Stanford University, the University of Sussex, Texas A&M University, and the OzDES Membership Consortium. Based in part on observations at Cerro Tololo Inter-American Observatory at NSF's NOIRLab (NOIRLab Prop. ID 2012B-0001; PI: J. Frieman), which is managed by the Association of Universities for Research in Astronomy (AURA) under a cooperative agreement with the National Science Foundation. The DES data management system is supported by the National Science Foundation under grant Nos. AST-1138766 and AST-1536171. The DES participants from Spanish institutions are partially supported by MICINN under grants ESP2017-89838, PGC2018-094773, PGC2018-102021, SEV-2016-0588, SEV-2016-0597, and MDM-2015-0509, some of which include ERDF funds from the European Union. IFAE is partially funded by the CERCA program of the Generalitat de Catalunya. Research leading to these results has received funding from the European Research Council under the European Union's Seventh Framework Program (FP7/2007–2013) including ERC grant agreements 240672, 291329, and 306478. We acknowledge support from the Brazilian Instituto Nacional de Ciência e Tecnologia (INCT) do e-Universo (CNPq grant 465376/2014-2).

NEXT Collaboration: et al., Radio-frequency (RF) carpets with ultra-fine pitches are examined for ion transport in gases at atmospheric pressures and above. We develop new analytic and computational methods for modeling RF ion transport at densities where dynamics are strongly influenced by buffer gas collisions. An analytic description of levitating and sweeping forces from phased arrays is obtained, then thermodynamic and kinetic principles are used to calculate ion loss rates in the presence of collisions. This methodology is validated against detailed microscopic SIMION simulations. We then explore a parameter space of special interest for neutrinoless double beta decay experiments: transport of barium ions in xenon at pressures from 1 to 10 bar. Our computations account for molecular ion formation and pressure dependent mobility as well as finite temperature effects. We discuss the challenges associated with achieving suitable operating conditions, which lie beyond the capabilities of existing devices, using presently available or near-future manufacturing techniques., The University of Texas at Arlington NEXT group is supported by the Department of Energy, USA under Early Career Award number DE-SC0019054 (BJPJ), by Department of Energy, USA Award DE-SC0019223 (DRN), the National Science Foundation, USA under award number NSF CHE 2004111 (FWF), and the Robert A Welch Foundation, Y-2031-20200401 (FWF). The NEXT Collaboration acknowledges support from the following agencies and institutions: the European Research Council (ERC) under the Advanced Grant 339787-NEXT; the European Union’s Framework Programme for Research and Innovation Horizon 2020 (2014–2020) under the Grant Agreements No. 674896, 690575 and 740055; the Ministerio de Economía Competitividad and the Ministerio de Ciencia, Innovación Universidades of Spain under grants FIS2014-53371-C04, RTI2018-095979, the Severo Ochoa Program grants SEV-2014-0398 and CEX2018-000867-S, and the María de Maeztu Program MDM-2016-0692; from Fundacion Bancaria la Caixa (ID 100010434), grant code LCF/BQ/PI19/11690012; the Generalitat Valenciana of Spain under grants PROMETEO/2016/120 and SEJI/2017/011; the Portuguese FCT under project PTDC/FIS-NUC/2525/2014 and under projects UID/FIS/04559/2020 to fund the activities of LIBPhys-UC; the Pazy Foundation (Israel) under grants 877040 and 877041; the US Department of Energy under contracts number DE-AC02-06CH11357 (Argonne National Laboratory, USA), DE-AC02-07CH11359 (Fermi National Accelerator Laboratory), DE-FG02-13ER42020 (Texas A&M). DGD acknowledges support from the Ramón y Cajal program (Spain) under contract number RYC-2015-18820. JM-A acknowledges support from Fundación Bancaria la Caixa (ID 100010434), grant code LCF/BQ/PI19/11690012, and from the Plan GenT program of the Generalitat Valenciana , grant code CIDEGENT/2019/049.

Impregnation is the most commonly used approach to prepare supported metal catalysts in industry. However, this method suffers from the formation of large metal particles with uneven dispersion, poor thermal stability, and thus unsatisfied catalytic performance. Here, we demonstrate that the self-pillared MFI zeolite (silicalite-1 and ZSM-5) nanosheets with larger surface area and abundant Si–OH groups are ideal supports to immobilize ultrasmall monometallic (e.g., Rh and Ru) and various bimetallic clusters via simple incipient wetness impregnation method. The loaded subnanometric metal clusters are uniformly dispersed within sinusoidal five-membered rings of MFI and remain stable at high temperatures. The Rh/SP-S-1 is highly efficient in ammonia borane (AB) hydrolysis, showing a TOF value of 430 molH2 molRh–1 min–1 at 298 K, which is more than 6-fold improvement over that of nanosized zeolite-supported Rh catalyst and even comparable with that of zeolite-supported Rh single-atom catalyst. Because of the synergistic effect between bimetallic Rh–Ru clusters and zeolite acidity, the H2 generation rate from AB hydrolysis over Rh0.8Ru0.2/SP-ZSM-5-100 reaches up to 1006 molH2 molmetal–1 min–1 at 298 K, and also shows record activities in cascade hydrogenation of various nitroarenes by coupling with the hydrolysis of AB. This work demonstrates that zeolite nanosheets are excellent supports to anchor diverse ultrasmall metallic species via the simple impregnation method, and the obtained nanocatalysts can be applied in various industrially important catalytic reactions., We thank the National Natural Science Foundation of China (Grants 21835002, 21920102005, and 21621001) and the 111 Project (B17020) for financial support. Q.S. acknowledges the Academic Start-up Funds of Soochow University (Q410901120). A.M. acknowledges The Centre for High-resolution Electron Microscopy (CℏEM), supported by SPST of ShanghaiTech University under contract. EM02161943; NFSC-21850410448 and to Spanish Ministry of Science under the Ramon y Cajal program (RYC2018-024561-I). This research used resources of the Advanced Photon Source, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science by Argonne National Laboratory, and was supported by the U.S. DOE under Contract No. DE-AC02-06CH11357, and the Canadian Light Source and its funding partners.

Nature Communications 12(1), 598 (1-7) (2021). doi:10.1038/s41467-020-20829-2, Understanding of charge-density wave (CDW) phases is a main challenge in condensed matter due to their presence in high-Tc superconductors or transition metal dichalcogenides (TMDs). Among TMDs, the origin of the CDW in VSe$_2$ remains highly debated. Here, by means of inelastic x-ray scattering and first-principles calculations, we show that the CDW transition is driven by the collapse at 110 K of an acoustic mode at q$_{CDW}$ = (2.25 0 0.7) r.l.u. The softening starts below 225 K and expands over a wide region of the Brillouin zone, identifying the electron-phonon interaction as the driving force of the CDW. This is supported by our calculations that determine a large momentum-dependence of the electron-phonon matrix-elements that peak at the CDW wave vector. Our first-principles anharmonic calculations reproduce the temperature dependence of the soft mode and the T$_{CDW}$ onset only when considering the out-of-plane van der Waals interactions, which reveal crucial for the melting of the CDW phase., Published by Nature Publishing Group UK, [London]

7 pags., 5 figs., 2 tabs., The single-particle properties of Mg29 have been investigated via a measurement of the Mg28(d,p)Mg29 reaction, in inverse kinematics, using the ISOLDE Solenoidal Spectrometer. The negative-parity intruder states from the fp shell have been identified and used to benchmark modern shell-model calculations. The systematic data on the single-particle centroids along the N=17 isotones show good agreement with shell-model predictions in describing the observed trends from stability toward O25. However, there is also evidence that the effect of the finite geometry of the nuclear potential is playing a role on the behavior of the p orbitals near the particle-emission threshold., This work wassupported by the U.K. Science and Technology Facilities Council [Grants No. ST/P004598/1, No. ST/N002563/1, No. ST/M00161X/1 (Liverpool), No. ST/P004423/1 (Manchester), No. ST/P005314/1 (Surrey), the ISOL-SRS Grant (Daresbury), No. ST/R004056/1 (Ernest Rutherford Fellowship - Gaffney), and No. ST/T004797/1 (Ernest Rutherford Fellowship - Sharp)], the U.S. Department of Energy, Office of Science, Office of Nuclear Physics, under Contracts No. DE-AC02-06CH11357 (ANL) and No. DE-SC-0014552 (UConn), the European Union’s Horizon 2020 Framework research and innovation program under Grant Agreement No. 654002 (ENSAR2), the Marie Skłodowska-Curie Grant Agreement No. 665779, the Research Foundation Flanders (FWO, Belgium), the European Research Council under the European Union’s Seventh Framework Programme (FP7/2007-2013)/ERC Grant Agreement No. 617156, and the Spanish Ministry of Science and Innovation under Grants No. PGC2018-095640- B-I00“ELEGANT” and No. PID2019-104390GB-I00. This research used targets provided by the Center for Accelerator Target Science at Argonne National Laboratory. The FSU shell-model calculations were performed using the computational facility of the nuclear physics theory group, Florida State University, supported by grants from the U.S. Department of Energy, Office of Science (DE-SC-0009883 (FSU).

13 págs., 6 figs., 3 tabs., Nucleoside 2′-deoxyribosyltransferases (NDTs) catalyze the cleavage of glycosidic bonds of 2′-deoxynucleosides and the following transfer of the 2′-deoxyribose moiety to acceptor nucleobases. Here, we report the crystal structures and biochemical properties of the first tetrameric NDTs: the type I NDT from the mesophilic bacterium Enterococcus faecalis V583 (EfPDT) and the type II NDT from the bacterium Desulfotalea psychrophila (DpNDT), the first psychrophilic NDT. This novel structural and biochemical data permitted an exhaustive comparative analysis aimed to shed light into the basis of the high global stability of the psychrophilic DpNDT, which has a higher melting temperature than EfPDT (58.5 °C versus 54.4 °C) or other mesophilic NDTs. DpNDT possesses a combination of unusual structural motifs not present neither in EfPDT nor any other NDT that most probably contribute to its global stability, in particular, a large aliphatic isoleucine-leucine-valine (ILV) bundle accompanied by a vicinal disulfide bridge and also an intersubunit disulfide bridge, the first described for an NDT. The functional and structural features of DpNDT do not fit the standard features of psychrophilic enzymes, which lead us to consider the implication of (sub)cellular levels together with the protein level in the adaptation of enzymatic activity to low temperatures., This work was supported by grants CTQ2009-11543 (IDLM), PID2020-117025RB-I00 (JF-L) and AGL2017-84614-C2-2-R (JMM) from the Spanish Ministry of Science and Innovation, S2009/PPQ-1752 (IDLM) from Comunidad Autonoma de Madrid and XSAN192006 (IDLM) from the Santander Foundation. This research was funded in part by National Institutes of Health grant (GM115586 to AJ). The use of SBC beamlines at the Advanced Photon Source is supported by the U.S. Department of Energy (DOE) Office of Science and operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357 (AJ).

Supplemental Information can be found online at https://doi.org/10.1016/j.matt. 2020.11.016., [EN] Variable valence oxides of the perovskite crystal structure haveemerged as promising candidates for solar hydrogen productionvia two-step thermochemical cycling. Here, we report the excep-tional efficacy of the perovskite CaTi0.5Mn0.5O3–d(CTM55) for thisprocess. The combination of intermediate enthalpy, rangingbetween 200 and 280 kJ (mol-O) 1, and large entropy, ranging between 120 and 180 J (mol-O) 1K 1, of CTM55 create favorableconditions for water splitting. The oxidation state changes are domi-nated by Mn, with Ti stabilizing the cubic phase and increasing itsreduction enthalpy. A hydrogen yield of 10.0G0.2 mL g 1isachieved in a cycle between 1,350 C (reduction) and 1,150 C(watersplitting) and a total cycle time of 1.5 h, exceeding all previous fuelproduction reports. The gas evolution rate suggests rapid materialkinetics, and, at 1,150 C and higher, a process primarily limited bythe magnitude of the thermodynamic driving force., This research is funded by the U.S. Department of Energy, through the office of Energy Efficiency and Renewable Energy (EERE) contract DE-EE0008089. The supportfrom the European Union’s Horizon 2020 Research And Innovation Programme un-der the Marie Sklodowska-Curie grant agreement no. 746167 is also acknowledged.This work made use of the Jerome B. Cohen X-Ray Diffraction Facility and the Pulsed Laser Deposition Shared Facility at the Materials Research Center at Northwestern University supported by the National Science Foundation MRSEC program (DMR-1720139) and the Soft and Hybrid Nanotechnology Experimental (SHyNE) Resource (NSF ECCS-1542205). This work additionally made use of the DuPont-Northwestern-Dow Collaborative Access Team (DND-CAT) located at Sector 5 of the Advanced Photon Source (APS) supported by Northwestern University, The Dow Chemical Company, and DuPont de Nemours, Inc. The APS is a U.S. Department of Energy(DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under contract no. DE-AC02-06CH11357. The authors acknowledge Dr. Timothy Davenport and Dr. Stephen Wilke for help in thermo-chemical hydrogen production measurements, and graduate student Louis Wangfor assistance with Rietveld refinements and for consultation on thermogravimetric measurements.

Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few to thousands or, in some examples, millions of atoms. Different discretization schemes (basis sets) and different system geometries (finite non-periodic vs. infinite periodic boundary conditions) yield matrices with different structures. The ELectronic Structure Infrastructure (ELSI) project provides an open-source software interface to facilitate the implementation and optimal use of high-performance solver libraries covering cubic scaling eigensolvers, linear scaling density-matrix-based algorithms, and other reduced scaling methods in between. In this paper, we present recent improvements and developments inside ELSI, mainly covering (1) new solvers connected to the interface, (2) matrix layout and communication adapted for parallel calculations of periodic and/or spin-polarized systems, (3) routines for density matrix extrapolation in geometry optimization and molecular dynamics calculations, and (4) general utilities such as parallel matrix I/O and JSON output. The ELSI interface has been integrated into four electronic structure code projects (DFTB+, DGDFT, FHI-aims, SIESTA), allowing us to rigorously benchmark the performance of the solvers on an equal footing. Based on results of a systematic set of large-scale benchmarks performed with Kohn–Sham density-functional theory and density-functional tight-binding theory, we identify factors that strongly affect the efficiency of the solvers, and propose a decision layer that assists with the solver selection process. Finally, we describe a reverse communication interface encoding matrix-free iterative solver strategies that are amenable, e.g., for use with planewave basis sets., This research was supported by the National Science Foundation (NSF), USA under Award No. 1450280. This research used resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy (DOE) Office of Science User Facility operated under Contract No. DE-AC02-05CH11231. This research also used resources of the Argonne Leadership Computing Facility, a DOE, USA Office of Science User Facility supported under Contract No. DE-AC02-06CH11357. We appreciate the constructive feedback from many fellow researchers in the electronic structure community, including developers and users of the BigDFT, CP2K, DFTB+, DGDFT, FHI-aims, NTChem, SIESTA projects and of CECAM’s Electronic Structure Library project. Yu was additionally supported by a fellowship from the Molecular Sciences Software Institute under NSF, USA Award No. 1547580. García thanks EU H2020, European Union grant 824143 (“MaX: Materials at the eXascale” CoE), Spain’s AEI (PGC2018-096955-B-C44 and “Severo Ochoa” grant SEV-2015-0496), and GenCat, Spain 2017SGR1506.

Full author list: L. E. Bleem, S. Bocquet, B. Stalder, M. D. Gladders, P. A. R. Ade, S. W. Allen, A. J. Anderson, J. Annis, M. L. N. Ashby, J. E. Austermann, S. Avila, J. S. Avva, M. Bayliss, J. A. Beall, K. Bechtol, A. N. Bender, B. A. Benson, E. Bertin, F. Bianchini, C. Blake, M. Brodwin, D. Brooks, E. Buckley-Geer, D. L. Burke, J. E. Carlstrom, A. Carnero Rosell, M. Carrasco Kind, J. Carretero, C. L. Chang, H. C. Chiang, R. Citron, C. Corbett Moran, M. Costanzi, T. M. Crawford, A. T. Crites, L. N. da Costa, T. de Haan, J. De Vicente, S. Desai, H. T. Diehl, J. P. Dietrich, M. A. Dobbs, T. F. Eifler, W. Everett, B. Flaugher, B. Floyd, J. Frieman, J. Gallicchio, J. García-Bellido, E. M. George, D. W. Gerdes, A. Gilbert, D. Gruen, R. A. Gruendl, J. Gschwend, N. Gupta, G. Gutierrez, N. W. Halverson, N. Harrington, J. W. Henning, C. Heymans, G. P. Holder, D. L. Hollowood, W. L. Holzapfel, K. Honscheid, J. D. Hrubes, N. Huang, J. Hubmayr, K. D. Irwin, D. J. James, T. Jeltema, S. Joudaki, G. Khullar, M. Klein, L. Knox, N. Kuropatkin, A. T. Lee, D. Li, C. Lidman, A. Lowitz, N. MacCrann, G. Mahler, M. A. G. Maia, J. L. Marshall, M. McDonald, J. J. McMahon, P. Melchior, F. Menanteau, S. S. Meyer, R. Miquel, L. M. Mocanu, J. J. Mohr, J. Montgomery, A. Nadolski, T. Natoli, J. P. Nibarger, G. Noble, V. Novosad, S. Padin, A. Palmese, D. Parkinson, S. Patil, F. Paz-Chinchón, A. A. Plazas, C. Pryke, N. S. Ramachandra, C. L. Reichardt, J. D. Remolina González, A. K. Romer, A. Roodman, J. E. Ruhl, E. S. Rykoff, B. R. Saliwanchik, E. Sanchez, A. Saro, J. T. Sayre, K. K. Schaffer, T. Schrabback, S. Serrano, K. Sharon, C. Sievers, G. Smecher, M. Smith, M. Soares-Santos, A. A. Stark, K. T. Story, E. Suchyta, G. Tarle, C. Tucker, K. Vanderlinde, T. Veach, J. D. Vieira, G. Wang, J. Weller, N. Whitehorn, W. L. K. Wu, V. Yefremenko, and Y. Zhang, We describe the observations and resultant galaxy cluster catalog from the 2770 deg2 SPTpol Extended Cluster Survey (SPT-ECS). Clusters are identified via the Sunyaev-Zel'dovich (SZ) effect and confirmed with a combination of archival and targeted follow-up data, making particular use of data from the Dark Energy Survey (DES). With incomplete follow-up we have confirmed as clusters 244 of 266 candidates at a detection significance ξ ≥ 5 and an additional 204 systems at 4 < ξ < 5. The confirmed sample has a median mass of M500c ~ 4.4 ¿ 1014 M☉ h70 -1 and a median redshift of z = 0.49, and we have identified 44 strong gravitational lenses in the sample thus far. Radio data are used to characterize contamination to the SZ signal; the median contamination for confirmed clusters is predicted to be ∼1% of the SZ signal at the ξ > 4 threshold, and 10% of their measured SZ flux. We associate SZ-selected clusters, from both SPT-ECS and the SPT-SZ survey, with clusters from the DES redMaPPer sample, and we find an offset distribution between the SZ center and central galaxy in general agreement with previous work, though with a larger fraction of clusters with significant offsets. Adopting a fixed Planck-like cosmology, we measure the optical richness-SZ mass (l - M) relation and find it to be 28% shallower than that from a weak-lensing analysis of the DES data-a difference significant at the 4σ level-with the relations intersecting at λ = 60. The SPT-ECS cluster sample will be particularly useful for studying the evolution of massive clusters and, in combination with DES lensing observations and the SPT-SZ cluster sample, will be an important component of future cosmological analyses., This work was performed in the context of the South Pole Telescope scientific program. SPT is supported by the National Science Foundation through grant PLR-1248097. Partial support is also provided by the NSF Physics Frontier Center grant PHY-0114422 to the Kavli Institute of Cosmological Physics at the University of Chicago, the Kavli Foundation, and the Gordon and Betty Moore Foundation grant GBMF 947 to the University of Chicago. This work is also supported by the U.S. Department of Energy. PISCO observations are supported by NSF AST-1814719. Work at Argonne National Lab is supported by UChicago Argonne LLC, operator of Argonne National Laboratory (Argonne). Argonne, a U.S. Department of Energy Office of Science Laboratory, is operated under contract No. DE-AC02- 06CH11357. We also acknowledge support from the Argonne Center for Nanoscale Materials. M.G. and L.B. acknowledge partial support from HST-GO-15307.001. B.B. is supported by the Fermi Research Alliance LLC under contract No. De-AC02- 07CH11359 with the U.S. Department of Energy. The CU Boulder group acknowledges support from NSF AST-0956135. The McGill authors acknowledge funding from the Natural Sciences and Engineering Research Council of Canada, Canadian Institute for Advanced Research, and the Fonds de Recherche du Québec Nature et technologies. The UCLA authors acknowledge support from NSF AST-1716965 and CSSI-1835865. The Stanford/SLAC group acknowledges support from the U.S. Department of Energy under contract No. DE-AC02-76SF00515. A.S. is supported by the ERC-StG “ClustersXCosmo” grant agreement 716762 and by the FARE-MIUR grant “ClustersXEuclid” R165SBKTMA. C.H. acknowledges support from the Max Planck Society and the Alexander von Humboldt Foundation, in the framework of the Max Planck-Humboldt Research Award endowed by the Federal Ministry of Education and Research, in addition to support from the European Research Council under grant No. 647112. S.J. acknowledges support from the Beecroft Trust and ERC 693024. T.S. acknowledges support from the German Federal Ministry of Economics and Technology (BMWi) provided through DLR under projects 50 OR 1610 and 50 OR 1803, as well as support from the Deutsche Forschungsgemeinschaft, DFG, under project SCHR 1400/3-1. The Melbourne authors acknowledge support from the Australian Research Council’s Discovery Projects scheme (DP150103208). The 2dFLenS survey is based on data acquired through the Australian Astronomical Observatory, under program A/2014B/008. This work is based in part on observations made with the Spitzer Space Telescope, which is operated by the Jet Propulsion Laboratory, California Institute of Technology, under a contract with NASA. Funding for the DES Projects has been provided by the U.S. Department of Energy, the U.S. National Science Foundation, the Ministry of Science and Education of Spain, the Science and Technology Facilities Council of the United Kingdom, the Higher Education Funding Council for England, the National Center for Supercomputing Applications at the University of Illinois at Urbana-Champaign, the Kavli Institute of Cosmological Physics at the University of Chicago, the Center for Cosmology and Astro-Particle Physics at The Ohio State University, the Mitchell Institute for Fundamental Physics and Astronomy at Texas A&M University, Financiadora de Estudos e Projetos, Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro, Conselho Nacional de Desenvolvimento Científico e Tecnológico and the Ministério da Ciência, Tecnologia e Inovação, the Deutsche Forschungsgemeinschaft, and the Collaborating Institutions in the Dark Energy Survey. The Collaborating Institutions are Argonne National Laboratory, the University of California at Santa Cruz, the University of Cambridge, Centro de Investigaciones Energéticas, Medioambientales y Tecnológicas-Madrid, the University of Chicago, University College London, the DES-Brazil Consortium, the University of Edinburgh, the Eidgenössische Technische Hochschule (ETH) Zürich, Fermi National Accelerator Laboratory, the University of Illinois at UrbanaChampaign, the Institut de Ciències de l’Espai (IEEC/CSIC), the Institut de Física d’Altes Energies, Lawrence Berkeley National Laboratory, the Ludwig-Maximilians Universität München and the associated Excellence Cluster Universe, the University of Michigan, the National Optical Astronomy Observatory, the University of Nottingham, The Ohio State University, the University of Pennsylvania, the University of Portsmouth, SLAC National Accelerator Laboratory, Stanford University, the University of Sussex, Texas A&M University, and the OzDES Membership Consortium. Based in part on observations at Cerro Tololo InterAmerican Observatory, National Optical Astronomy Observatory, which is operated by the Association of Universities for Research in Astronomy (AURA) under a cooperative agreement with the National Science Foundation. The DES data management system is supported by the National Science Foundation under grant Nos. AST-1138766 and AST-1536171. The DES participants from Spanish institutions are partially supported by MINECO under grants AYA2015-71825, ESP2015-66861, FPA2015-68048, SEV2016-0588, SEV-2016-0597, and MDM-2015-0509, some of which include ERDF funds from the European Union. IFAE is partially funded by the CERCA program of the Generalitat de Catalunya. Research leading to these results has received funding from the European Research Council under the European Union’s Seventh Framework Program (FP7/2007- 2013), including ERC grant agreements 240672, 291329, and 306478. We acknowledge support from the Brazilian Instituto Nacional de Ciência e Tecnologia (INCT) e-Universe (CNPq grant 465376/2014-2). This manuscript has been authored by Fermi Research Alliance, LLC, under contract No. DE-AC02-07CH11359 with the U.S. Department of Energy, Office of Science, Office of High Energy Physics. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Pan-STARRS1 Surveys (PS1) and the PS1 public science archive have been made possible through contributions by the Institute for Astronomy, the University of Hawaii, the Pan-STARRS Project Office, the Max-Planck Society and its participating institutes, the Max Planck Institute for Astronomy, Heidelberg and the Max Planck Institute for Extraterrestrial Physics, Garching, Johns Hopkins University, Durham University, the University of Edinburgh, the Queen’s University Belfast, the Harvard-Smithsonian Center for Astrophysics, the Las Cumbres Observatory Global Telescope Network Incorporated, the National Central University of Taiwan, the Space Telescope Science Institute, the National Aeronautics and Space Administration under grant No. NNX08AR22G issued through the Planetary Science Division of the NASA Science Mission Directorate, the National Science Foundation grant No. AST1238877, the University of Maryland, Eotvos Lorand University (ELTE), the Los Alamos National Laboratory, and the Gordon and Betty Moore Foundation

Subchalcogenides are uncommon compounds where the metal atoms are in unusually low formal oxidation states. They bridge the gap between intermetallics and semiconductors and can have unexpected structures and properties because of the exotic nature of their chemical bonding as they contain both metal–metal and metal–main group (e.g., halide, chalcogenide) interactions. Finding new members of this class of materials presents synthetic challenges as attempts to make them often result in phase separation into binary compounds. We overcome this difficulty by utilizing indium as a metal flux to synthesize large (millimeter scale) single crystals of novel subchalcogenide materials. Herein, we report two new compounds Ir2In8Q (Q = Se, Te) and compare their structural and electrical properties to the previously reported Ir2In8S analogue. Ir2In8Se and Ir2In8Te crystallize in the P42/mnm space group and are isostructural to Ir2In8S, but also have commensurately modulated (with q vectors q = 1/6a* + 1/6b* and q = 1/10a* + 1/10b* for Ir2In8Se and Ir2In8Te, respectively) low-temperature phase transitions, where the chalcogenide anions in the channels experience a distortion in the form of In–Q bond alternation along the ab plane. Both compounds display re-entrant structural behavior, where the supercells appear on cooling but revert to the original subcell below 100 K, suggesting competing structural and electronic interactions dictate the overall structure. Notably, these materials are topological semimetal candidates with symmetry-protected Dirac crossings near the Fermi level and exhibit high electron mobilities (∼1500 cm2 V–1 s–1 at 1.8 K) and moderate carrier concentrations (∼1020 cm–3) from charge transport measurements. This work highlights metal flux as a synthetic route to high quality single crystals of novel intermetallic subchalcogenides with Dirac semimetal behavior., This work was supported by the National Science Foundation (NSF) grant DMR-1708254 (synthesis and characterization). Transport and single-crystal diffuse X-ray scattering measurements performed at Argonne National Laboratory were supported by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences (BES) under Award No. DE-AC02-06CH11357. Single-crystal diffraction data was performed at the IMSERC facility at Northwestern University, which has received support from the Soft and Hybrid Nanotechnology Experimental (SHyNE) Resource (NSF NNCI-1542205), the State of Illinois, and the International Institute for Nanotechnology (IIN). Diffuse scattering data were collected on Beamline 6-ID-D at the Advanced Photon Source (APS) at Argonne National Laboratory, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. M.G.V. and A.B. acknowledge the IS2016-75862-P and FIS2016-76617-P national projects of the Spanish MINECO and the Department of Education, Universities and Research of the Basque Government, and the University of the Basque Country (IT756-13).

Full author list: Qian Yang, Yue Shen4, Xin Liu, Michel Aguena, James Annis, Santiago Avila, Manda Banerji, Emmanuel Bertin, David Brooks, David Burke, Aurelio Carnero Rosell, Matias Carrasco Kind, Luiz da Costa, Juan De Vicente, Shantanu Desai, H. Thomas Diehl, Peter Doel, Brenna Flaugher, Pablo Fosalba, Josh Frieman, Juan Garcia-Bellido, David Gerdes, Daniel Gruen, Robert Gruendl, Julia Gschwend, Gaston Gutierrez, Samuel Hinton, Devon L. Hollowood, Klaus Honscheid, Nikolay Kuropatkin, Marcio Maia, Marisa March, Jennifer Marshall, Paul Martini, Peter Melchior, Felipe Menanteau, Ramon Miquel, Francisco Paz-Chinchon, Andrés Plazas Malagón, Kathy Romee, Eusebio Sanchez, Vic Scarpine, Michael Schubnell, Santiago Serrano, Ignacio Sevilla, Mathew Smith, Eric Suchyta, Gregory Tarle, Tamas Norbert Varga, and Reese Wilkinson The size of the dust torus in active galactic nuclei (AGNs) and their high-luminosity counterparts, quasars, can be inferred from the time delay between UV/optical accretion disk continuum variability and the response in the mid-infrared (MIR) torus emission. This dust reverberation mapping (RM) technique has been successfully applied to ∼70 z ≲ 0.3 AGNs and quasars. Here we present first results of our dust RM program for distant quasars covered in the Sloan Digital Sky Survey Stripe 82 region combining ∼20 yr ground-based optical light curves with 10 yr MIR light curves from the WISE satellite. We measure a high-fidelity lag between W1 band (3.4 μm) and g band for 587 quasars over 0.3 ≲ z ≲ 2 (« z» ∼ 0.8) and two orders of magnitude in quasar luminosity. They tightly follow (intrinsic scatter ∼0.17 dex in lag) the IR lag-luminosity relation observed for z < 0.3 AGNs, revealing a remarkable size-luminosity relation for the dust torus over more than four decades in AGN luminosity, with little dependence on additional quasar properties such as Eddington ratio and variability amplitude. This study motivates further investigations in the utility of dust RM for cosmology and strongly endorses a compelling science case for the combined 10 yr Vera C. Rubin Observatory Legacy Survey of Space and Time (optical) and 5 yr Nancy Grace Roman Space Telescope 2 μm light curves in a deep survey for low-redshift AGN dust RM with much lower luminosities and shorter, measurable IR lags. The compiled optical and MIR light curves for 7384 quasars in our parent sample are made public with this work. We thank the anonymous referee for comments that improved the manuscript. Q.Y. and Y.S. acknowledge support from NSF grant AST-1715579 (Q.Y., Y.S.) and an Alfred P. Sloan Research Fellowship (Y.S.). This publication makes use of data products from WISE, which is a joint project of the University of California, Los Angeles, and the Jet Propulsion Laboratory/California Institute of Technology, funded by the National Aeronautics and Space Administration. This publication also makes use of data products from NEOWISE, which is a project of the Jet Propulsion Laboratory/California Institute of Technology, funded by the Planetary Science Division of the National Aeronautics and Space Administration. Funding for the DES Projects has been provided by the U.S. Department of Energy, the U.S. National Science Foundation, the Ministry of Science and Education of Spain, the Science and Technology Facilities Council of the United Kingdom, the Higher Education Funding Council for England, the National Center for Supercomputing Applications at the University of Illinois at Urbana-Champaign, the Kavli Institute of Cosmological Physics at the University of Chicago, the Center for Cosmology and Astro-Particle Physics at The Ohio State University, the Mitchell Institute for Fundamental Physics and Astronomy at Texas A&M University, Financiadora de Estudos e Projetos, Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro, Conselho Nacional de Desenvolvimento Científico e Tecnológico and the Ministério da Ciência, Tecnologia e Inovação, the Deutsche Forschungsgemeinschaft, and the Collaborating Institutions in the Dark Energy Survey. The Collaborating Institutions are Argonne National Laboratory, the University of California at Santa Cruz, the University of Cambridge, Centro de Investigaciones Energéticas, Medioambientales y Tecnológicas-Madrid, the University of Chicago, University College London, the DES-Brazil Consortium, the University of Edinburgh, the Eidgenössische Technische Hochschule (ETH) Zürich, Fermi National Accelerator Laboratory, the University of Illinois at UrbanaChampaign, the Institut de Ciències de l’Espai (IEEC/CSIC), the Institut de Física d’Altes Energies, Lawrence Berkeley National Laboratory, the Ludwig-Maximilians Universität München and the associated Excellence Cluster Universe, the University of Michigan, the National Optical Astronomy Observatory, the University of Nottingham, The Ohio State University, the University of Pennsylvania, the University of Portsmouth, SLAC National Accelerator Laboratory, Stanford University, the University of Sussex, Texas A&M University, and the OzDES Membership Consortium. Based in part on observations at the Cerro Tololo InterAmerican Observatory, National Optical Astronomy Observatory, which is operated by the Association of Universities for Research in Astronomy (AURA) under a cooperative agreement with the National Science Foundation. Funding for the SDSS and SDSS-II has been provided by the Alfred P. Sloan Foundation, the Participating Institutions, the National Science Foundation, the U.S. Department of Energy, the National Aeronautics and Space Administration, the Japanese Monbukagakusho, the Max Planck Society, and the Higher Education Funding Council for England. The SDSS website is http://www.sdss.org/. The SDSS is managed by the Astrophysical Research Consortium for the Participating Institutions. The Participating Institutions are the American Museum of Natural History, Astrophysical Institute Potsdam, University of Basel, University of Cambridge, Case Western Reserve University, University of Chicago, Drexel University, Fermilab, the Institute for Advanced Study, the Japan Participation Group, Johns Hopkins University, the Joint Institute for Nuclear Astrophysics, the Kavli Institute for Particle Astrophysics and Cosmology, the Korean Scientist Group, the Chinese Academy of Sciences (LAMOST), Los Alamos National Laboratory, the Max-Planck-Institute for Astronomy (MPIA), the Max-Planck-Institute for Astrophysics (MPA), New Mexico State University, Ohio State University, University of Pittsburgh, University of Portsmouth, Princeton University, the United States Naval Observatory, and the University of Washington. The PS1 and the PS1 public science archive have been made possible through contributions by the Institute for Astronomy, the University of Hawaii, the Pan-STARRS Project Office, the Max-Planck Society and its participating institutes, the Max Planck Institute for Astronomy, Heidelberg and the Max Planck Institute for Extraterrestrial Physics, Garching, Johns Hopkins University, Durham University, the University of Edinburgh, the Queen’s University Belfast, the HarvardSmithsonian Center for Astrophysics, the Las Cumbres Observatory Global Telescope Network Incorporated, the National Central University of Taiwan, the Space Telescope Science Institute, the National Aeronautics and Space Administration under grant No. NNX08AR22G issued through the Planetary Science Division of the NASA Science Mission Directorate, the National Science Foundation grant No. AST1238877, the University of Maryland, Eotvos Lorand University (ELTE), the Los Alamos National Laboratory, and the Gordon and Betty Moore Foundation. The CSS survey is funded by the National Aeronautics and Space Administration under grant No. NNG05GF22G issued through the Science Mission Directorate Near-Earth Objects Observations Program. The CRTS survey is supported by the U.S. National Science Foundation under grants AST-0909182. ZTF: Based on observations obtained with the Samuel Oschin 48-inch Telescope at the Palomar Observatory as part of the Zwicky Transient Facility project. ZTF is supported by the National Science Foundation under grant No. AST1440341 and a collaboration including Caltech, IPAC, the Weizmann Institute for Science, the Oskar Klein Center at Stockholm University, the University of Maryland, the University of Washington, Deutsches Elektronen-Synchrotron and Humboldt University, Los Alamos National Laboratories, the TANGO Consortium of Taiwan, the University of Wisconsin at Milwaukee, and Lawrence Berkeley National Laboratories. Operations are conducted by COO, IPAC, and UW. ASAS-SN is supported by the Gordon and Betty Moore Foundation through grant GBMF5490 to the Ohio State University and NSF grant AST-1515927. Development of ASAS-SN has been supported by NSF grant AST-0908816, the Mt. Cuba Astronomical Foundation, the Center for Cosmology and Astro-Particle Physics at The Ohio State University, the Chinese Academy of Sciences South America Center for Astronomy (CASSACA), the Villum Foundation, and George Skestos.

DES Collaboration: et al., We present the results from a search for the electromagnetic counterpart of the LIGO/Virgo event S190510g using the Dark Energy Camera (DECam). S190510g is a binary neutron star (BNS) merger candidate of moderate significance detected at a distance of 227 ± 92 Mpc and localized within an area of 31 (1166) square degrees at 50% (90%) confidence. While this event was later classified as likely nonastrophysical in nature within 30 hours of the event, our short latency search and discovery pipeline identified 11 counterpart candidates, all of which appear consistent with supernovae following offline analysis and spectroscopy by other instruments. Later reprocessing of the images enabled the recovery of six more candidates. Additionally, we implement our candidate selection procedure on simulated kilonovae and supernovae under DECam observing conditions (e.g., seeing and exposure time) with the intent of quantifying our search efficiency and making informed decisions on observing strategy for future similar events. This is the first BNS counterpart search to employ a comprehensive simulation-based efficiency study. We find that using the current follow-up strategy, there would need to be 19 events similar to S190510g for us to have a 99% chance of detecting an optical counterpart, assuming a GW170817-like kilonova. We further conclude that optimization of observing plans, which should include preference for deeper images over multiple color information, could result in up to a factor of 1.5 reduction in the total number of follow-ups needed for discovery., Funding for the DES Projects has been provided by the U.S. Department of Energy, the U.S. National Science Foundation, the Ministry of Science and Education of Spain, the Science and Technology Facilities Council of the United Kingdom, the Higher Education Funding Council for England, the National Center for Supercomputing Applications at the University of Illinois at Urbana-Champaign, the Kavli Institute of Cosmological Physics at the University of Chicago, the Center for Cosmology and Astro-Particle Physics at the Ohio State University, the Mitchell Institute for Fundamental Physics and Astronomy at Texas A&M University, Financiadora de Estudos e Projetos, Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro, Conselho Nacional de Desenvolvimento Científico e Tecnológico and the Ministério da Ciência, Tecnologia e Inovação, the Deutsche Forschungsgemeinschaft and the Collaborating Institutions in the Dark Energy Survey. The Collaborating Institutions are Argonne National Laboratory, the University of California at Santa Cruz, the University of Cambridge, Centro de Investigaciones Energéticas, Medioambientales y Tecnológicas-Madrid, the University of Chicago, University College London, the DES-Brazil Consortium, the University of Edinburgh, the Eidgenössische Technische Hochschule (ETH) Zürich, Fermi National Accelerator Laboratory, the University of Illinois at UrbanaChampaign, the Institut de Ciències de l’Espai (IEEC/CSIC), the Institut de Física d’Altes Energies, Lawrence Berkeley National Laboratory, the Ludwig-Maximilians Universität München and the associated Excellence Cluster Universe, the University of Michigan, NFS’s NOIRLab, the University of Nottingham, The Ohio State University, the University of Pennsylvania, the University of Portsmouth, SLAC National Accelerator Laboratory, Stanford University, the University of Sussex, Texas A&M University, and the OzDES Membership Consortium. Based in part on observations at Cerro Tololo InterAmerican Observatory at NSFs NOIRLab (NOIRLab Prop. ID 2012B-0001; PI: J. Frieman), which is managed by the Association of Universities for Research in Astronomy (AURA) under a cooperative agreement with the National Science Foundation. The DES data management system is supported by the National Science Foundation under grant Nos. AST-1138766 and AST-1536171. The DES participants from Spanish institutions are partially supported by MICINN under grants ESP2017-89838, PGC2018-094773, PGC2018-102021, SEV2016-0588, SEV-2016-0597, and MDM-2015-0509, some of which include ERDF funds from the European Union. IFAE is partially funded by the CERCA program of the Generalitat de Catalunya. Research leading to these results has received funding from the European Research Council under the European Union’s Seventh Framework Program (FP7/2007–2013) including ERC grant agreements 240672, 291329, and 306478. We acknowledge support from the Brazilian Instituto Nacional de Ciência e Tecnologia (INCT) e-Universe (CNPq grant 465376/2014-2). This manuscript has been authored by Fermi Research Alliance, LLC under Contract No. DE-AC02-07CH11359 with the U.S. Department of Energy, Office of Science, Office of High Energy Physics. This material is based upon work supported by the National Science Foundation Graduate Research Fellowship Program under grant No. 1744555. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation. R.M. thanks the LSSTC Data Science Fellowship Program, which is funded by LSSTC, NSF Cybertraining grant #1829740, the Brinson Foundation, and the Moore Foundation; his participation in the program has benefited this work. F.O.E. acknowledges support from the FONDECYT grant No. 1201223.

Full author list: L. E. Bleem, S. Bocquet, B. Stalder, M. D. Gladders, P. A. R. Ade, S. W. Allen, A. J. Anderson, J. Annis, M. L. N. Ashby, J. E. Austermann, S. Avila, J. S. Avva, M. Bayliss, J. A. Beall, K. Bechtol, A. N. Bender, B. A. Benson, E. Bertin, F. Bianchini, C. Blake, M. Brodwin, D. Brooks, E. Buckley-Geer, D. L. Burke, J. E. Carlstrom, A. Carnero Rosell, M. Carrasco Kind, J. Carretero, C. L. Chang, H. C. Chiang, R. Citron, C. Corbett Moran, M. Costanzi, T. M. Crawford, A. T. Crites, L. N. da Costa, T. de Haan, J. De Vicente, S. Desai, H. T. Diehl, J. P. Dietrich, M. A. Dobbs, T. F. Eifler, W. Everett, B. Flaugher, B. Floyd, J. Frieman, J. Gallicchio, J. García-Bellido, E. M. George, D. W. Gerdes, A. Gilbert, D. Gruen, R. A. Gruendl, J. Gschwend, N. Gupta, G. Gutierrez, N. W. Halverson, N. Harrington, J. W. Henning, C. Heymans, G. P. Holder, D. L. Hollowood, W. L. Holzapfel, K. Honscheid, J. D. Hrubes, N. Huang, J. Hubmayr, K. D. Irwin, D. J. James, T. Jeltema, S. Joudaki, G. Khullar, M. Klein, L. Knox, N. Kuropatkin, A. T. Lee, D. Li, C. Lidman, A. Lowitz, N. MacCrann, G. Mahler, M. A. G. Maia, J. L. Marshall, M. McDonald, J. J. McMahon, P. Melchior, F. Menanteau, S. S. Meyer, R. Miquel, L. M. Mocanu, J. J. Mohr, J. Montgomery, A. Nadolski, T. Natoli, J. P. Nibarger, G. Noble, V. Novosad, S. Padin, A. Palmese, D. Parkinson, S. Patil, F. Paz-Chinchón, A. A. Plazas, C. Pryke, N. S. Ramachandra, C. L. Reichardt, J. D. Remolina González, A. K. Romer, A. Roodman, J. E. Ruhl, E. S. Rykoff, B. R. Saliwanchik, E. Sanchez, A. Saro, J. T. Sayre, K. K. Schaffer, T. Schrabback, S. Serrano, K. Sharon, C. Sievers, G. Smecher, M. Smith, M. Soares-Santos, A. A. Stark, K. T. Story, E. Suchyta, G. Tarle, C. Tucker, K. Vanderlinde, T. Veach, J. D. Vieira, G. Wang, J. Weller, N. Whitehorn, W. L. K. Wu, V. Yefremenko, and Y. Zhang We describe the observations and resultant galaxy cluster catalog from the 2770 deg2 SPTpol Extended Cluster Survey (SPT-ECS). Clusters are identified via the Sunyaev-Zel'dovich (SZ) effect and confirmed with a combination of archival and targeted follow-up data, making particular use of data from the Dark Energy Survey (DES). With incomplete follow-up we have confirmed as clusters 244 of 266 candidates at a detection significance ξ ≥ 5 and an additional 204 systems at 4 < ξ < 5. The confirmed sample has a median mass of M500c ~ 4.4 ¿ 1014 M☉ h70 -1 and a median redshift of z = 0.49, and we have identified 44 strong gravitational lenses in the sample thus far. Radio data are used to characterize contamination to the SZ signal; the median contamination for confirmed clusters is predicted to be ∼1% of the SZ signal at the ξ > 4 threshold, and 10% of their measured SZ flux. We associate SZ-selected clusters, from both SPT-ECS and the SPT-SZ survey, with clusters from the DES redMaPPer sample, and we find an offset distribution between the SZ center and central galaxy in general agreement with previous work, though with a larger fraction of clusters with significant offsets. Adopting a fixed Planck-like cosmology, we measure the optical richness-SZ mass (l - M) relation and find it to be 28% shallower than that from a weak-lensing analysis of the DES data-a difference significant at the 4σ level-with the relations intersecting at λ = 60. The SPT-ECS cluster sample will be particularly useful for studying the evolution of massive clusters and, in combination with DES lensing observations and the SPT-SZ cluster sample, will be an important component of future cosmological analyses. This work was performed in the context of the South Pole Telescope scientific program. SPT is supported by the National Science Foundation through grant PLR-1248097. Partial support is also provided by the NSF Physics Frontier Center grant PHY-0114422 to the Kavli Institute of Cosmological Physics at the University of Chicago, the Kavli Foundation, and the Gordon and Betty Moore Foundation grant GBMF 947 to the University of Chicago. This work is also supported by the U.S. Department of Energy. PISCO observations are supported by NSF AST-1814719. Work at Argonne National Lab is supported by UChicago Argonne LLC, operator of Argonne National Laboratory (Argonne). Argonne, a U.S. Department of Energy Office of Science Laboratory, is operated under contract No. DE-AC02- 06CH11357. We also acknowledge support from the Argonne Center for Nanoscale Materials. M.G. and L.B. acknowledge partial support from HST-GO-15307.001. B.B. is supported by the Fermi Research Alliance LLC under contract No. De-AC02- 07CH11359 with the U.S. Department of Energy. The CU Boulder group acknowledges support from NSF AST-0956135. The McGill authors acknowledge funding from the Natural Sciences and Engineering Research Council of Canada, Canadian Institute for Advanced Research, and the Fonds de Recherche du Québec Nature et technologies. The UCLA authors acknowledge support from NSF AST-1716965 and CSSI-1835865. The Stanford/SLAC group acknowledges support from the U.S. Department of Energy under contract No. DE-AC02-76SF00515. A.S. is supported by the ERC-StG “ClustersXCosmo” grant agreement 716762 and by the FARE-MIUR grant “ClustersXEuclid” R165SBKTMA. C.H. acknowledges support from the Max Planck Society and the Alexander von Humboldt Foundation, in the framework of the Max Planck-Humboldt Research Award endowed by the Federal Ministry of Education and Research, in addition to support from the European Research Council under grant No. 647112. S.J. acknowledges support from the Beecroft Trust and ERC 693024. T.S. acknowledges support from the German Federal Ministry of Economics and Technology (BMWi) provided through DLR under projects 50 OR 1610 and 50 OR 1803, as well as support from the Deutsche Forschungsgemeinschaft, DFG, under project SCHR 1400/3-1. The Melbourne authors acknowledge support from the Australian Research Council’s Discovery Projects scheme (DP150103208). The 2dFLenS survey is based on data acquired through the Australian Astronomical Observatory, under program A/2014B/008. This work is based in part on observations made with the Spitzer Space Telescope, which is operated by the Jet Propulsion Laboratory, California Institute of Technology, under a contract with NASA. Funding for the DES Projects has been provided by the U.S. Department of Energy, the U.S. National Science Foundation, the Ministry of Science and Education of Spain, the Science and Technology Facilities Council of the United Kingdom, the Higher Education Funding Council for England, the National Center for Supercomputing Applications at the University of Illinois at Urbana-Champaign, the Kavli Institute of Cosmological Physics at the University of Chicago, the Center for Cosmology and Astro-Particle Physics at The Ohio State University, the Mitchell Institute for Fundamental Physics and Astronomy at Texas A&M University, Financiadora de Estudos e Projetos, Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro, Conselho Nacional de Desenvolvimento Científico e Tecnológico and the Ministério da Ciência, Tecnologia e Inovação, the Deutsche Forschungsgemeinschaft, and the Collaborating Institutions in the Dark Energy Survey. The Collaborating Institutions are Argonne National Laboratory, the University of California at Santa Cruz, the University of Cambridge, Centro de Investigaciones Energéticas, Medioambientales y Tecnológicas-Madrid, the University of Chicago, University College London, the DES-Brazil Consortium, the University of Edinburgh, the Eidgenössische Technische Hochschule (ETH) Zürich, Fermi National Accelerator Laboratory, the University of Illinois at UrbanaChampaign, the Institut de Ciències de l’Espai (IEEC/CSIC), the Institut de Física d’Altes Energies, Lawrence Berkeley National Laboratory, the Ludwig-Maximilians Universität München and the associated Excellence Cluster Universe, the University of Michigan, the National Optical Astronomy Observatory, the University of Nottingham, The Ohio State University, the University of Pennsylvania, the University of Portsmouth, SLAC National Accelerator Laboratory, Stanford University, the University of Sussex, Texas A&M University, and the OzDES Membership Consortium. Based in part on observations at Cerro Tololo InterAmerican Observatory, National Optical Astronomy Observatory, which is operated by the Association of Universities for Research in Astronomy (AURA) under a cooperative agreement with the National Science Foundation. The DES data management system is supported by the National Science Foundation under grant Nos. AST-1138766 and AST-1536171. The DES participants from Spanish institutions are partially supported by MINECO under grants AYA2015-71825, ESP2015-66861, FPA2015-68048, SEV2016-0588, SEV-2016-0597, and MDM-2015-0509, some of which include ERDF funds from the European Union. IFAE is partially funded by the CERCA program of the Generalitat de Catalunya. Research leading to these results has received funding from the European Research Council under the European Union’s Seventh Framework Program (FP7/2007- 2013), including ERC grant agreements 240672, 291329, and 306478. We acknowledge support from the Brazilian Instituto Nacional de Ciência e Tecnologia (INCT) e-Universe (CNPq grant 465376/2014-2). This manuscript has been authored by Fermi Research Alliance, LLC, under contract No. DE-AC02-07CH11359 with the U.S. Department of Energy, Office of Science, Office of High Energy Physics. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Pan-STARRS1 Surveys (PS1) and the PS1 public science archive have been made possible through contributions by the Institute for Astronomy, the University of Hawaii, the Pan-STARRS Project Office, the Max-Planck Society and its participating institutes, the Max Planck Institute for Astronomy, Heidelberg and the Max Planck Institute for Extraterrestrial Physics, Garching, Johns Hopkins University, Durham University, the University of Edinburgh, the Queen’s University Belfast, the Harvard-Smithsonian Center for Astrophysics, the Las Cumbres Observatory Global Telescope Network Incorporated, the National Central University of Taiwan, the Space Telescope Science Institute, the National Aeronautics and Space Administration under grant No. NNX08AR22G issued through the Planetary Science Division of the NASA Science Mission Directorate, the National Science Foundation grant No. AST1238877, the University of Maryland, Eotvos Lorand University (ELTE), the Los Alamos National Laboratory, and the Gordon and Betty Moore Foundation

Full author list: Zhefu Yu, Paul Martini, T. M. Davis, R. A. Gruendl, J. K. Hoormann, C. S. Kochanek, C. Lidman, D. Mudd, B. M. Peterson, W. Wester, S. Allam, J. Annis, J. Asorey, S. Avila, M. Banerji, E. Bertin, D. Brooks, E. Buckley-Geer, J. Calcino, A. Carnero Rosell, D. Carollo, M. Carrasco Kind, J. Carretero, C. E. Cunha, C. B. D'Andrea, L. N. da Costa, J. De Vicente, S. Desai, H. T. Diehl, P. Doel, T. F. Eifler, B. Flaugher, P. Fosalba, J. Frieman, J. García-Bellido, E. Gaztanaga, K. Glazebrook, D. Gruen, J. Gschwend, G. Gutierrez, W. G. Hartley, S. R. Hinton, D. L. Hollowood, K. Honscheid, B. Hoyle, D. J. James, A. G. Kim, E. Krause, K. Kuehn, N. Kuropatkin, G. F. Lewis, M. Lima, E. Macaulay, M. A. G. Maia, J. L. Marshall, F. Menanteau, R. Miquel, A. Möller, A. A. Plazas, A. K. Romer, E. Sanchez, V. Scarpine, M. Schubnell, S. Serrano, M. Smith, R. C. Smith, M. Soares-Santos, F. Sobreira, E. Suchyta, E. Swann, M. E. C. Swanson, G. Tarle, B. E. Tucker, D. L. Tucker, and V. Vikram, Measurements of the physical properties of accretion disks in active galactic nuclei are important for better understanding the growth and evolution of supermassive black holes. We present the accretion disk sizes of 22 quasars from continuum reverberation mapping with data from the Dark Energy Survey (DES) standard-star fields and the supernova C fields. We construct continuum light curves with the griz photometry that span five seasons of DES observations. These data sample the time variability of the quasars with a cadence as short as 1 day, which corresponds to a rest-frame cadence that is a factor of a few higher than most previous work. We derive time lags between bands with both JAVELIN and the interpolated cross-correlation function method and fit for accretion disk sizes using the JAVELIN thin-disk model. These new measurements include disks around black holes with masses as small as ∼10 M , which have equivalent sizes at 2500 Å as small as ∼0.1 lt-day in the rest frame. We find that most objects have accretion disk sizes consistent with the prediction of the standard thin-disk model when we take disk variability into account. We have also simulated the expected yield of accretion disk measurements under various observational scenarios for the Large Synoptic Survey Telescope Deep Drilling Fields. We find that the number of disk measurements would increase significantly if the default cadence is changed from 3 days to 2 days or 1 day., This material is based on work supported by the National Science Foundation under grant No. 1615553. This research was funded partially by the Australian Government through the Australian Research Council through project DP160100930. Funding for the DES Projects has been provided by the U.S. Department of Energy, the U.S. National Science Foundation, the Ministry of Science and Education of Spain, the Science and Technology Facilities Council of the United Kingdom, the Higher Education Funding Council for England, the National Center for Supercomputing Applications at the University of Illinois at Urbana-Champaign, the Kavli Institute of Cosmological Physics at the University of Chicago, the Center for Cosmology and Astro-Particle Physics at The Ohio State University, the Mitchell Institute for Fundamental Physics and Astronomy at Texas A&M University, Financiadora de Estudos e Projetos, Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro, Conselho Nacional de Desenvolvimento Científico e Tecnológico and the Ministério da Ciência, Tecnologia e Inovação, the Deutsche Forschungsgemeinschaft, and the Collaborating Institutions in the Dark Energy Survey. The Collaborating Institutions are Argonne National Laboratory, the University of California at Santa Cruz, the University of Cambridge, Centro de Investigaciones Energéticas, Medioambientales y Tecnológicas-Madrid, the University of Chicago, University College London, the DES-Brazil Consortium, the University of Edinburgh, the Eidgenössische Technische Hochschule (ETH) Zürich, Fermi National Accelerator Laboratory, the University of Illinois at UrbanaChampaign, the Institut de Ciències de l’Espai (IEEC/CSIC), the Institut de Física d’Altes Energies, Lawrence Berkeley National Laboratory, the Ludwig-Maximilians Universität München and the associated Excellence Cluster Universe, the University of Michigan, the National Optical Astronomy Observatory, the University of Nottingham, The Ohio State University, the University of Pennsylvania, the University of Portsmouth, SLAC National Accelerator Laboratory, Stanford University, the University of Sussex, Texas A&M University, and the OzDES Membership Consortium. Based in part on observations at Cerro Tololo InterAmerican Observatory, National Optical Astronomy Observatory, which is operated by the Association of Universities for Research in Astronomy (AURA) under a cooperative agreement with the National Science Foundation. The DES data management system is supported by the National Science Foundation under grant Nos. AST-1138766 and AST1536171. The DES participants from Spanish institutions are partially supported by MINECO under grants AYA2015-71825, ESP2015-66861, FPA2015-68048, SEV-2016-0588, SEV-2016- 0597, and MDM-2015-0509, some of which include ERDF funds from the European Union. IFAE is partially funded by the CERCA program of the Generalitat de Catalunya. Research leading to these results has received funding from the European Research Council under the European Union’s Seventh Framework Program (FP7/2007-2013), including ERC grant agreements 240672, 291329, and 306478. We acknowledge support from the Australian Research Council Centre of Excellence for All-sky Astrophysics (CAASTRO), through project No. CE110001020, and the Brazilian Instituto Nacional de Ciência e Tecnologia (INCT) e-Universe (CNPq grant 465376/2014-2). This manuscript has been authored by Fermi Research Alliance, LLC, under contract No. DE-AC02-07CH11359 with the U.S. Department of Energy, Office of Science, Office of High Energy Physics. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a nonexclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes.

ATP‐citrate lyase (ACLY) catalyzes production of acetyl‐CoA and oxaloacetate from CoA and citrate using ATP. In humans, this cytoplasmic enzyme connects energy metabolism from carbohydrates to the production of lipids. In certain bacteria, ACLY is used to fix carbon in the reductive tricarboxylic acid cycle. The carboxy(C)‐terminal portion of ACLY shows sequence similarity to citrate synthase of the tricarboxylic acid cycle. To investigate the roles of residues of ACLY equivalent to active site residues of citrate synthase, these residues in ACLY from Chlorobium limicola were mutated, and the proteins were investigated using kinetics assays and biophysical techniques. To obtain the crystal structure of the C‐terminal portion of ACLY, full‐length C. limicola ACLY was cleaved, first non‐specifically with chymotrypsin and subsequently with Tobacco Etch Virus protease. Crystals of the C‐terminal portion diffracted to high resolution, providing structures that show the positions of active site residues and how ACLY tetramerizes., Natural Sciences and Engineering Research Council of Canada, Grant/Award Number: Discovery Grant; Spanish Ministry of Science and Innovations, Grant/Award Numbers: BES‐2017‐080368, BIO2015‐64216‐P, MDM2014‐0435; Argonne National Laboratory, Grant/Award Number: DE‐AC02‐06CH11357; Canadian Institutes of Health Research; National Research Council Canada; Western Economic Diversification Canada; Government of Saskatchewan; University of Saskatchewan; Natural Sciences and Engineering Research Council of Canada (NSERC); Canada Foundation for Innovation; Queen Elizabeth II Scholarship; Canada Graduate Scholarship—Master's Program; NSERC

Data‐driven materials discovery has become increasingly important in identifying materials that exhibit specific, desirable properties from a vast chemical search space. Synergic prediction and experimental validation are needed to accelerate scientific advances related to critical societal applications. A design‐to‐device study that uses high‐throughput screens with algorithmic encodings of structure–property relationships is reported to identify new materials with panchromatic optical absorption, whose photovoltaic device applications are then experimentally verified. The data‐mining methods source 9431 dye candidates, which are auto‐generated from the literature using a custom text‐mining tool. These candidates are sifted via a data‐mining workflow that is tailored to identify optimal combinations of organic dyes that have complementary optical absorption properties such that they can harvest all available sunlight when acting as co‐sensitizers for dye‐sensitized solar cells (DSSCs). Six promising dye combinations are shortlisted for device testing, whereupon one dye combination yields co‐sensitized DSSCs with power conversion efficiencies comparable to those of the high‐performance, organometallic dye, N719. These results demonstrate how data‐driven molecular engineering can accelerate materials discovery for panchromatic photovoltaic or other applications., C.B.C. and J.A.V. gratefully acknowledge funding from the Winston Churchill Foundation of the United States. S.F. acknowledges financial support from MINECO (CTQ2014‐52331‐R) and the Gobierno de Aragón‐FEDER‐Fondo Social Europeo 2014‐2020 (E14_17R). X.Z. acknowledges support from the Hong Kong Research Grants Council (HKBU22304115‐ECS and C5015‐15GF), Areas of Excellence Scheme ([AoE/P‐03/08]), and the Hong Kong Baptist University (RC‐ICRS/15‐16/02E, RC‐ICRS/1617/02C‐CHE, and RC‐IRMS/16/17/02CHEM). J.M.C. thanks the 1851 Royal Commission of the Great Exhibition for the 2014 Fellowship in Design, hosted by Argonne National Laboratory where work was done supported by DOE Office of Science, Office of Basic Energy Sciences, and research resources from the Center of Nanoscale Materials and the Argonne Leadership Computing Facility, which are DOE Office of Science Facilities, all under contract no. DE‐AC02‐06CH11357.

Full author list: Qian Yang, Yue Shen4, Xin Liu, Michel Aguena, James Annis, Santiago Avila, Manda Banerji, Emmanuel Bertin, David Brooks, David Burke, Aurelio Carnero Rosell, Matias Carrasco Kind, Luiz da Costa, Juan De Vicente, Shantanu Desai, H. Thomas Diehl, Peter Doel, Brenna Flaugher, Pablo Fosalba, Josh Frieman, Juan Garcia-Bellido, David Gerdes, Daniel Gruen, Robert Gruendl, Julia Gschwend, Gaston Gutierrez, Samuel Hinton, Devon L. Hollowood, Klaus Honscheid, Nikolay Kuropatkin, Marcio Maia, Marisa March, Jennifer Marshall, Paul Martini, Peter Melchior, Felipe Menanteau, Ramon Miquel, Francisco Paz-Chinchon, Andrés Plazas Malagón, Kathy Romee, Eusebio Sanchez, Vic Scarpine, Michael Schubnell, Santiago Serrano, Ignacio Sevilla, Mathew Smith, Eric Suchyta, Gregory Tarle, Tamas Norbert Varga, and Reese Wilkinson, The size of the dust torus in active galactic nuclei (AGNs) and their high-luminosity counterparts, quasars, can be inferred from the time delay between UV/optical accretion disk continuum variability and the response in the mid-infrared (MIR) torus emission. This dust reverberation mapping (RM) technique has been successfully applied to ∼70 z ≲ 0.3 AGNs and quasars. Here we present first results of our dust RM program for distant quasars covered in the Sloan Digital Sky Survey Stripe 82 region combining ∼20 yr ground-based optical light curves with 10 yr MIR light curves from the WISE satellite. We measure a high-fidelity lag between W1 band (3.4 μm) and g band for 587 quasars over 0.3 ≲ z ≲ 2 (« z» ∼ 0.8) and two orders of magnitude in quasar luminosity. They tightly follow (intrinsic scatter ∼0.17 dex in lag) the IR lag-luminosity relation observed for z < 0.3 AGNs, revealing a remarkable size-luminosity relation for the dust torus over more than four decades in AGN luminosity, with little dependence on additional quasar properties such as Eddington ratio and variability amplitude. This study motivates further investigations in the utility of dust RM for cosmology and strongly endorses a compelling science case for the combined 10 yr Vera C. Rubin Observatory Legacy Survey of Space and Time (optical) and 5 yr Nancy Grace Roman Space Telescope 2 μm light curves in a deep survey for low-redshift AGN dust RM with much lower luminosities and shorter, measurable IR lags. The compiled optical and MIR light curves for 7384 quasars in our parent sample are made public with this work., We thank the anonymous referee for comments that improved the manuscript. Q.Y. and Y.S. acknowledge support from NSF grant AST-1715579 (Q.Y., Y.S.) and an Alfred P. Sloan Research Fellowship (Y.S.). This publication makes use of data products from WISE, which is a joint project of the University of California, Los Angeles, and the Jet Propulsion Laboratory/California Institute of Technology, funded by the National Aeronautics and Space Administration. This publication also makes use of data products from NEOWISE, which is a project of the Jet Propulsion Laboratory/California Institute of Technology, funded by the Planetary Science Division of the National Aeronautics and Space Administration. Funding for the DES Projects has been provided by the U.S. Department of Energy, the U.S. National Science Foundation, the Ministry of Science and Education of Spain, the Science and Technology Facilities Council of the United Kingdom, the Higher Education Funding Council for England, the National Center for Supercomputing Applications at the University of Illinois at Urbana-Champaign, the Kavli Institute of Cosmological Physics at the University of Chicago, the Center for Cosmology and Astro-Particle Physics at The Ohio State University, the Mitchell Institute for Fundamental Physics and Astronomy at Texas A&M University, Financiadora de Estudos e Projetos, Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro, Conselho Nacional de Desenvolvimento Científico e Tecnológico and the Ministério da Ciência, Tecnologia e Inovação, the Deutsche Forschungsgemeinschaft, and the Collaborating Institutions in the Dark Energy Survey. The Collaborating Institutions are Argonne National Laboratory, the University of California at Santa Cruz, the University of Cambridge, Centro de Investigaciones Energéticas, Medioambientales y Tecnológicas-Madrid, the University of Chicago, University College London, the DES-Brazil Consortium, the University of Edinburgh, the Eidgenössische Technische Hochschule (ETH) Zürich, Fermi National Accelerator Laboratory, the University of Illinois at UrbanaChampaign, the Institut de Ciències de l’Espai (IEEC/CSIC), the Institut de Física d’Altes Energies, Lawrence Berkeley National Laboratory, the Ludwig-Maximilians Universität München and the associated Excellence Cluster Universe, the University of Michigan, the National Optical Astronomy Observatory, the University of Nottingham, The Ohio State University, the University of Pennsylvania, the University of Portsmouth, SLAC National Accelerator Laboratory, Stanford University, the University of Sussex, Texas A&M University, and the OzDES Membership Consortium. Based in part on observations at the Cerro Tololo InterAmerican Observatory, National Optical Astronomy Observatory, which is operated by the Association of Universities for Research in Astronomy (AURA) under a cooperative agreement with the National Science Foundation. Funding for the SDSS and SDSS-II has been provided by the Alfred P. Sloan Foundation, the Participating Institutions, the National Science Foundation, the U.S. Department of Energy, the National Aeronautics and Space Administration, the Japanese Monbukagakusho, the Max Planck Society, and the Higher Education Funding Council for England. The SDSS website is http://www.sdss.org/. The SDSS is managed by the Astrophysical Research Consortium for the Participating Institutions. The Participating Institutions are the American Museum of Natural History, Astrophysical Institute Potsdam, University of Basel, University of Cambridge, Case Western Reserve University, University of Chicago, Drexel University, Fermilab, the Institute for Advanced Study, the Japan Participation Group, Johns Hopkins University, the Joint Institute for Nuclear Astrophysics, the Kavli Institute for Particle Astrophysics and Cosmology, the Korean Scientist Group, the Chinese Academy of Sciences (LAMOST), Los Alamos National Laboratory, the Max-Planck-Institute for Astronomy (MPIA), the Max-Planck-Institute for Astrophysics (MPA), New Mexico State University, Ohio State University, University of Pittsburgh, University of Portsmouth, Princeton University, the United States Naval Observatory, and the University of Washington. The PS1 and the PS1 public science archive have been made possible through contributions by the Institute for Astronomy, the University of Hawaii, the Pan-STARRS Project Office, the Max-Planck Society and its participating institutes, the Max Planck Institute for Astronomy, Heidelberg and the Max Planck Institute for Extraterrestrial Physics, Garching, Johns Hopkins University, Durham University, the University of Edinburgh, the Queen’s University Belfast, the HarvardSmithsonian Center for Astrophysics, the Las Cumbres Observatory Global Telescope Network Incorporated, the National Central University of Taiwan, the Space Telescope Science Institute, the National Aeronautics and Space Administration under grant No. NNX08AR22G issued through the Planetary Science Division of the NASA Science Mission Directorate, the National Science Foundation grant No. AST1238877, the University of Maryland, Eotvos Lorand University (ELTE), the Los Alamos National Laboratory, and the Gordon and Betty Moore Foundation. The CSS survey is funded by the National Aeronautics and Space Administration under grant No. NNG05GF22G issued through the Science Mission Directorate Near-Earth Objects Observations Program. The CRTS survey is supported by the U.S. National Science Foundation under grants AST-0909182. ZTF: Based on observations obtained with the Samuel Oschin 48-inch Telescope at the Palomar Observatory as part of the Zwicky Transient Facility project. ZTF is supported by the National Science Foundation under grant No. AST1440341 and a collaboration including Caltech, IPAC, the Weizmann Institute for Science, the Oskar Klein Center at Stockholm University, the University of Maryland, the University of Washington, Deutsches Elektronen-Synchrotron and Humboldt University, Los Alamos National Laboratories, the TANGO Consortium of Taiwan, the University of Wisconsin at Milwaukee, and Lawrence Berkeley National Laboratories. Operations are conducted by COO, IPAC, and UW. ASAS-SN is supported by the Gordon and Betty Moore Foundation through grant GBMF5490 to the Ohio State University and NSF grant AST-1515927. Development of ASAS-SN has been supported by NSF grant AST-0908816, the Mt. Cuba Astronomical Foundation, the Center for Cosmology and Astro-Particle Physics at The Ohio State University, the Chinese Academy of Sciences South America Center for Astronomy (CASSACA), the Villum Foundation, and George Skestos.

The crystal structure of a high-pressure phase of silane (SiH4), observed between 10 and 25GPa, is solved using powder synchrotron x-ray diffraction and shown to be of the SnBr4 type. The phase is an insulating molecular solid with a monoclinic unit cell containing four tetrahedrally bonded molecules, space group P21∕c. Ab initio calculations show the SnBr4-type structure to be favored in this pressure range relative to other recently proposed structures. The fit of the pressure dependence of volume to the Birch-Murnagham equation of state gives the following parameters at ambient pressure if K′0 is fixed to 4: V0=250(9)Å3 and K0=7.8(9)GPa for the experimental data, and V0=255(2)Å3 and K0=6.1(2)GPa for the data obtained from ab initio calculations., This work was supported by NSF (DMR, DOE Grant No. DEFG02-02ER4595, and DOE - CDAC). The x-ray measurements were performed at HPCAT Sector 16, Advanced Photon Source APS, Argonne National Laboratory. The HPCAT facility is supported by DOE-BES, DOENNSA - CDAC, NSF, DOD-TACOM, and the W.M. Keck Foundation. The use of the APS was supported by DOE-BES under Contract No. W-31-109-ENG-38. M.M.C. would like to thank the Spanish Ministry of Education and Science for providing a grant. M.M.C. and A.B. acknowledge partial support from the EC sixth Framework Network of Excellence NANOQUANTA NMP4-CT-2004-500198.

Pressure-stabilized hydrides are a new rapidly growing class of high-temperature superconductors, which is believed to be described within the conventional phonon-mediated mechanism of coupling. Here, the synthesis of one of the best-known high-TC superconductors—yttrium hexahydride 𝐼𝑚3⎯⎯𝑚 -YH6 is reported, which displays a superconducting transition at ≈224 K at 166 GPa. The extrapolated upper critical magnetic field Bc2(0) of YH6 is surprisingly high: 116–158 T, which is 2–2.5 times larger than the calculated value. A pronounced shift of TC in yttrium deuteride YD6 with the isotope coefficient 0.4 supports the phonon-assisted superconductivity. Current–voltage measurements show that the critical current IC and its density JC may exceed 1.75 A and 3500 A mm−2 at 4 K, respectively, which is higher than that of the commercial superconductors, such as NbTi and YBCO. The results of superconducting density functional theory (SCDFT) and anharmonic calculations, together with anomalously high critical magnetic field, suggest notable departures of the superconducting properties from the conventional Migdal–Eliashberg and Bardeen–Cooper–Schrieffer theories, and presence of an additional mechanism of superconductivity., The work on the high-pressure experiments was supported by the Ministry of Science and Higher Education of the Russian Federation within the state assignment of the FSRC “Crystallography and Photonics” of RAS and by the Russian Science Foundation (project no. 19-12-00414). A.G.G. acknowledges the use of the facilities of the Center for Collective Use “Accelerator Center for Neutron Research of the Structure of Substance and Nuclear Medicine” of the INR RAS. A.G.K. thanks the Russian Foundation for Basic Research (project no. 19-03-00100) for the financial support of this work. A.R.O., D.V.S., and A.G.K. thank the Russian Science Foundation (grant 19-72-30043). The reported study was funded by the RFBR, project 20-32-90099. A.R.O and D.V.S. thank the Ministry of Science and Higher Education agreement No. 075-15-2020-808. Portions of this work were performed at GeoSoilEnviroCARS (The University of Chicago, Sector 13), Advanced Photon Source (APS), Argonne National Laboratory. GeoSoilEnviroCARS was supported by the National Science Foundation—Earth Sciences (EAR-1634415) and Department of Energy—GeoSciences (DE-FG02-94ER14466). Use of the GSECARS Raman Lab System was supported by the NSF MRI Proposal (EAR-1531583). This research used the resources of the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under contract no. DE-AC02-06CH11357 and R.B. acknowledges the support from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (grant agreement no. 802533). R.B. thankfully acknowledges the computer resources at Altamira and the technical support provided by Physics Institute of Cantabria (IFCA) (RES-FI-2020-3-0028). The research used resources of the LPI Shared Facility Center. A.V.S., O.A.S. and V.M.P. acknowledge support of the state assignment of the Ministry of Science and Higher Education of the Russian Federation (Project No. 0023-2019-0005). A.B. acknowledges financial support from the Spanish Ministry of Science and Innovation (PID2019-105488GB-I00).