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The isomerization of hydrogen cyanide to hydrogen isocyanide on icy grain surfaces is investigated by an accurate composite method (jun-Cheap) rooted in the coupled cluster ansatz and by density functional approaches. After benchmarking density functional predictions of both geometries and reaction energies against jun-Cheap results for the relatively small model system HCN -- (H2O)2 the best performing DFT methods are selected. A large cluster containing 20 water molecules is then employed within a QM/QM$'$ approach to include a realistic environment mimicking the surface of icy grains. Our results indicate that four water molecules are directly involved in a proton relay mechanism, which strongly reduces the activation energy with respect to the direct hydrogen transfer occurring in the isolated molecule. Further extension of the size of the cluster up to 192 water molecules in the framework of a three-layer QM/QM'/MM model has a negligible effect on the energy barrier ruling the isomerization. Computation of reaction rates by transition state theory indicates that on icy surfaces the isomerization of HNC to HCN could occur quite easily even at low temperatures thanks to the reduced activation energy that can be effectively overcome by tunneling., Comment: Accepted on JCTC

Quasars powered by supermassive black holes (MBH, $>10^8~M_{\odot}$) at $z\sim 6$ are predicted to reside in cosmic over-dense regions. However, observations so far could not confirm this expectation due to limited statistics. The picture is further complicated by the possible effects of quasar outflows (i.e. feedback) that could either suppress or stimulate the star formation rate (SFR) of companion galaxies, thus modifying the expected bias. Here we quantify feedback effects on the properties and detectability of companions by comparing cosmological zoom-in simulations of a quasar in which feedback is either included or turned-off. With respect to the no-feedback case, companions (a) directly impacted by the outflow have their SFR increased by a factor $2-3$, and (b) tend to be more massive. Both effects shift the [CII]158$\mu$m and UV luminosity functions toward brighter magnitudes. This leads us to conclude that quasar feedback slightly increases the effective quasar bias, boosting the number density of observable quasar companions, in agreement with what has been found around the brightest quasars of recent ALMA [CII] surveys. Deeper observations performed with JWST and/or ALMA will improve the statistical significance of this result by detecting a larger number of fainter quasar companions., Comment: 20 pages, 13 figures; Accepted for publications in MNRAS

The intensive search for alternative non-cuprate high-transition-temperature ($T_c$) superconductors has taken a positive turn recently with the discovery of superconductivity in infinite layer nickelates. This discovery is expected to be the basis for disentangling the puzzle behind the physics of high $T_c$ in oxides. In the unsolved quest for the physical conditions necessary for inducing superconductivity, we report an optical study of a Nd$_{0.8}$Sr$_{0.2}$NiO$_2$ film measured using optical spectroscopy, at temperatures above and below the critical temperature $T_c\sim 13$ K. The normal-state electrodynamics of Nd$_{0.8}$Sr$_{0.2}$NiO$_2$, is described by the Drude model characterized by a scattering time just above $T_c$ ($\tau \sim 1.7\times 10^{-14}$ s) and a plasma frequency $\omega_p = 8500$ cm$^{-1}$ in combination with an absorption band in the Mid-Infrared (MIR) around $\omega_0 \sim 4000$ cm$^{-1}$. The MIR absorption indicates the presence of strong electronic correlation effect in the NiO$_2$ plane similarly to cuprates. Below $T_c$, a superconducting energy gap ($2\Delta$) of $\sim 3.2$ meV is extracted from the Terahertz reflectivity using the the Mattis-Bardeen model. From the Ferrel-Glover-Thinkam Rule applied to the real part of the optical conductivity, we also estimate a London penetration depth of about 490 nm, in agreement with a type-II superconductivity in Nd$_{0.8}$Sr$_{0.2}$NiO$_2$ Nickelate., Comment: there were some mistakes in previous arXiv

We make use of z = 0 samples of strongly barred and unbarred disc galaxies from the TNG100 and TNG50 cosmological hydrodynamical simulations to assess the performance of the simple disc instability criterion proposed by Efstathiou, Lake & Negroponte (1982) (ELN-criterion). We find that strongly barred galaxies generally assemble earlier, are more star-dominated in their central regions, and have more massive and more compact discs than unbarred galaxies. The ELN-criterion successfully identifies ~75% and ~80% of the strongly barred and the unbarred galaxies, respectively. Strongly barred galaxies that the criterion fails to identify tend to have more extended discs, higher spin values and bars that assembled later than is typical for the bulk of the barred population. The bars in many of these cases appear to be produced by an interaction with a close neighbour (i.e. to be externally triggered) rather than to result from secular growth in the disc. On the other hand, we find that unbarred galaxies misclassified as barred by the ELN-criterion typically have stellar discs similar to those of barred galaxies, although more extended in the vertical direction and less star-dominated in their central regions, possibly reflecting later formation times. In addition, the bulge component of these galaxies is significantly more prominent at early times than in the strongly barred sample. Thus, the ELN-criterion robustly identifies secular bar instabilities in most simulated disc galaxies, but additional environmental criteria are needed to account for interaction-induced bar formation., Comment: 15 pages, 12 Figures, Accepted by MNRAS

The Laser Interferometer Space Antenna (LISA) will be a transformative experiment for gravitational wave astronomy, and, as such, it will offer unique opportunities to address many key astrophysical questions in a completely novel way. The synergy with ground-based and space-born instruments in the electromagnetic domain, by enabling multi-messenger observations, will add further to the discovery potential of LISA. The next decade is crucial to prepare the astrophysical community for LISA's first observations. This review outlines the extensive landscape of astrophysical theory, numerical simulations, and astronomical observations that are instrumental for modeling and interpreting the upcoming LISA datastream. To this aim, the current knowledge in three main source classes for LISA is reviewed; ultracompact stellar-mass binaries, massive black hole binaries, and extreme or intermediate mass ratio inspirals. The relevant astrophysical processes and the established modeling techniques are summarized. Likewise, open issues and gaps in our understanding of these sources are highlighted, along with an indication of how LISA could help making progress in the different areas. New research avenues that LISA itself, or its joint exploitation with upcoming studies in the electromagnetic domain, will enable, are also illustrated. Improvements in modeling and analysis approaches, such as the combination of numerical simulations and modern data science techniques, are discussed. This review is intended to be a starting point for using LISA as a new discovery tool for understanding our Universe.

The area of scientific research that deals with the simultaneous optimization of several (possibly conflicting) criteria is named multi-objective optimization. The ability to efficiently filter and extract interesting data out of large datasets is one of the key tasks in modern database systems. This paper provides a general overview of the most common approaches employed to handle the problem in the field of databases, and describes a novel framework named flexible skylines. After analyzing the main differences between single and multi-optimization problems, I will discuss the three main basic approaches used to handle multi-optimization problems: lexicographic approach, top-k queries and skylines. Each methodology will be discussed, analyzing the pros, the range of applicability and the main issues, which motivate the need to introduce the flexible skylines innovative framework. A review of this approach will show its superiority with respect to the basic approaches, as well as the capability to overcome the majority of their drawbacks., Comment: 11 pages

Benford's law is often used as a support to critical decisions related to data quality or the presence of data manipulations or even fraud. However, many authors argue that conventional statistical tests will reject the null of data "Benford-ness" if applied in samples of the typical size in this kind of applications, even in the presence of tiny and practically unimportant deviations from Benford's law. Therefore, they suggest using alternative criteria that, however, lack solid statistical foundations. This paper contributes to the debate on the "large $n$" (or "excess power") problem in the context of Benford's law testing. This issue is discussed in relation with the notion of severity testing for goodness of fit tests, with a specific focus on tests for conformity with Benford's law. To do so, we also derive the asymptotic distribution of the mean absolute deviation ($MAD$) statistic as well as an asymptotic standard normal test. Finally, the severity testing principle is applied to six controversial data sets to assess their "Benford-ness"., Comment: 20 pages, 7 figures

The study of the interaction of a massive black hole binary with its gaseous environment is crucial in order to be able to predict merger rates and possible electromagnetic counterparts of gravitational wave signals. The evolution of the binary semi-major axis resulting from this interaction has been recently debated, and a clear consensus is still missing, also because of several numerical limitations, i.e. fixed orbit binaries or lack of resolution inside the cavity carved by the binary in its circumbinary disc. Using on-the-fly particle-splitting in the 3D meshless code gizmo, we achieve hyper-Lagrangian resolution, which allows us to properly resolve the dynamics inside the cavity, and in particular for the first time the discs that form around the two components of a live binary surrounded by a locally isothermal gaseous circumbinary disc. We show that the binary orbit decays with time for very cold and very warm discs and that the result of the interaction in the intermediate regime is strongly in uenced by the disc viscosity as this essentially regulates the fraction of mass contained in the discs around the binary components as well as the fraction that is accreted by the binary. We find the balance between these two quantities to determine whether the binary semi-major axis decreases with time., Comment: 8 pages, published in ApJL

The Compact Muon Solenoid Collaboration is designing a new high-granularity endcap calorimeter, HGCAL, to be installed later this decade. As part of this development work, a prototype system was built, with an electromagnetic section consisting of 14 double-sided structures, providing 28 sampling layers. Each sampling layer has an hexagonal module, where a multipad large-area silicon sensor is glued between an electronics circuit board and a metal baseplate. The sensor pads of approximately 1 cm$^2$ are wire-bonded to the circuit board and are readout by custom integrated circuits. The prototype was extensively tested with beams at CERN's Super Proton Synchrotron in 2018. Based on the data collected with beams of positrons, with energies ranging from 20 to 300 GeV, measurements of the energy resolution and linearity, the position and angular resolutions, and the shower shapes are presented and compared to a detailed Geant4 simulation.

We use the magnetic-hydrodynamical simulation TNG50 to study the evolution of barred massive disc galaxies. Massive spiral galaxies are already present as early as $z=4$, and bar formation takes place already at those early times. The bars grow longer and stronger as the host galaxies evolve, with the bar sizes increasing at a pace similar to that of the disc scale lengths. The bar fraction mildly evolves with redshift for galaxies with $M_{*}\geq10^{10}M\odot$, being greater than $\sim40\%$ at $0.5

A recently developed model chemistry (denoted as junChS [Alessandrini et al J. Chem. Theory Comput. 2020, 16, 988-1006]) has been extended to the employment of explicitly-correlated (F12) methods. This led us to propose a family of effective, reliable and parameter-free schemes for the computation of accurate interaction energies of molecular complexes ruled by non-covalent interactions. A thorough benchmark based on a wide range of interactions showed that the so-called junChS-F12 model, which employs cost-effective revDSD-PBEP86-D3(BJ) reference geometries, has an improved performance with respect to its conventional counterpart and outperforms well-known model chemistries. Without employing any empirical parameter and at an affordable computational cost, junChS-F12 reaches sub-chemical accuracy. Accurate characterizations of molecular complexes are usually limited to energetics. To take a step forward, the conventional and F12 composite schemes developed for interaction energies have been extended to structural determinations. A benchmark study demonstrated that the most effective option is to add MP2-F12 core-valence correlation corrections to fc-CCSD(T)-F12/jun-cc-pVTZ geometries without the need of recovering the basis set superposition error and the extrapolation to the complete basis set., Comment: Accepted on JCTC

The formation of stars and planetary systems is a complex phenomenon, which relies on the interplay of multiple physical processes. Nonetheless, it represents a crucial stage for our understanding of the Universe, and in particular of the conditions leading to the formation of key molecules (e.g. water) on comets and planets. Herschel observations demonstrated that stars form out of gaseous filamentary structures in which the main constituent is molecular hydrogen (H$_2$). Depending on its nuclear spin H$_2$ can be found in two forms: `ortho' with parallel spins and `para' where the spins are anti-parallel. The relative ratio among these isomers, i.e. the ortho-to-para ratio (OPR), plays a crucial role in a variety of processes related to the thermodynamics of star-forming gas and to the fundamental chemistry affecting the deuteration of water in molecular clouds, commonly used to determine the origin of water in Solar System's bodies. Here, for the first time, we assess the evolution of the OPR starting from the warm neutral medium, by means of state-of-the-art three-dimensional magneto-hydrodynamic simulations of turbulent molecular clouds. Our results show that star-forming clouds exhibit a low OPR ($\ll 0.1$) already at moderate densities ($\sim$1000 cm$^{-3}$). We also constrain the cosmic rays ionisation rate, finding that $10^{-16}\,\rm s^{-1}$ is the lower limit required to explain the observations of diffuse clouds. Our results represent a step forward in the understanding of the star and planet formation process providing a robust determination of the chemical initial conditions for both theoretical and observational studies., Comment: 12 pages, 9 figures, 2 tables, matches the published version

Observations of $z \gtrsim 6$ quasars provide information on the early phases of the most massive black holes (MBHs) and galaxies. Current observations at sub-mm wavelengths trace cold and warm gas, and future observations will extend information to other gas phases and the stellar properties. The goal of this study is to examine the gas life cycle in a $z \gtrsim 6$ quasar: from accretion from the halo to the galaxy and all the way into the MBH, to how star formation and the MBH itself affect the gas properties. Using a very-high resolution cosmological zoom-in simulation of a $z=7$ quasar including state-of-the-art non-equilibrium chemistry, MBH formation, growth and feedback, we investigate the distribution of the different gas phases in the interstellar medium across cosmic time. We assess the morphological evolution of the quasar host using different tracers (star- or gas-based) and the thermodynamic distribution of the MBH accretion-driven outflows, finding that obscuration in the disc is mainly due to molecular gas, with the atomic component contributing at larger scales and/or above/below the disc plane. Moreover, our results also show that molecular outflows, if present, are more likely the result of gas being lifted near the MBH than production within the wind because of thermal instabilities. Finally, we also discuss how different gas phases can be employed to dynamically constrain the MBH mass, and argue that resolutions below $\sim 100$ pc yield unreliable estimates because of the strong contribution of the nuclear stellar component to the potential at larger scales., Comment: 21 pages, 16 figures, 1 table, matches the accepted version