Structures and Rotational Constants of Monocyclic Monoterpenes at DFT Cost by Pisa Composite Schemes and Vibrational Perturbation Theory.

The structures and rotational constants of prototypical monocyclic terpenes and terpenoids have been analyzed by a general computational strategy based on recent Pisa composite schemes (PCS) and vibrational perturbation theory at second order (VPT2). Concerning equilibrium geometries, a one-parameter empirical correction is added to bond lengths obtained by the revDSD-PBEP86 double hybrid functional in conjunction with a slightly modified cc-pVTZ-F12 basis set. The same functional and basis set give accurate harmonic frequencies, whereas the cheaper B3LYP hybrid functional in conjunction with a double-ζ basis set is employed to compute the semidiagonal cubic force constants needed to obtain vibrational corrections to the rotational constants in the framework of the VPT2 model.

Inclusivity is child's play: pilot study on usability, acceptability and user experience of a sensory-motor PC game for children with cerebral palsy (GiocAbile).

Background: The use of video games in rehabilitation settings is gaining increasing popularity. However, the lack of commercial video games suitable for children with disabilities and the disappointing user experience of serious games limit their applicability. The aim of this study was to assess the usability, acceptability and user experience of GiocAbile, an active video game for children with cerebral palsy (CP).

Accurate Geometries of Large Molecules at DFT Cost by Semiexperimental and Coupled Cluster Templating Fragments.

Accurate geometries of small semirigid molecules in the gas phase are available thanks to high-resolution spectroscopy and accurate quantum chemical approaches. These results can be employed for validating cheaper low-level quantum chemical models or correcting the corresponding structures of large molecules. On these grounds, in this work, a large panel of semiexperimental equilibrium structures already available in the literature is used to confirm the average error (1 mÅ for bond lengths and 2 mrad for valence angles) of a version of the Pisa composite schemes (PCS2), which is applicable to molecules containing up to about 20 atoms.

Search for Time-Dependent CP Violation in D^{0}→π^{+}π^{-}π^{0} Decays.

A measurement of time-dependent CP violation in D^{0}→π^{+}π^{-}π^{0} decays using a pp collision data sample collected by the LHCb experiment in 2012 and from 2015 to 2018, corresponding to an integrated luminosity of 7.7  fb^{-1}, is presented. The initial flavor of each D^{0} candidate is determined from the charge of the pion produced in the D^{*}(2010)^{+}→D^{0}π^{+} decay.

Accurate structures and rotational constants of bicyclic monoterpenes at DFT cost by means of the bond-corrected Pisa composite scheme (BPCS).

The structural, conformational, and spectroscopic properties in the gas phase of 20 bicyclic monoterpenes and monoterpenoids have been analyzed by a new accurate, reduced-cost computational strategy. In detail, the revDSD-PBEP86 double-hybrid functional in conjunction with the D3BJ empirical dispersion corrections and a suitable triple-zeta basis set provides accurate geometrical parameters, whence equilibrium rotational constants, which are further improved by proper account of core-valence correlation. Average deviations within 0.

Modification of χ_{c1}(3872) and ψ(2S) Production in pPb Collisions at sqrt[s_{NN}]=8.16 TeV.

The LHCb Collaboration measures production of the exotic hadron χ_{c1}(3872) in proton-nucleus collisions for the first time. Comparison with the charmonium state ψ(2S) suggests that the exotic χ_{c1}(3872) experiences different dynamics in the nuclear medium than conventional hadrons, and comparison with data from proton-proton collisions indicates that the presence of the nucleus may modify χ_{c1}(3872) production rates. This is the first measurement of the nuclear modification factor of an exotic hadron.

Amplitude Analysis of the B^{0}→K^{*0}μ^{+}μ^{-} Decay.

An amplitude analysis of the B^{0}→K^{*0}μ^{+}μ^{-} decay is presented using a dataset corresponding to an integrated luminosity of 4.7  fb^{-1} of pp collision data collected with the LHCb experiment. For the first time, the coefficients associated to short-distance physics effects, sensitive to processes beyond the standard model, are extracted directly from the data through a q^{2}-unbinned amplitude analysis, where q^{2} is the μ^{+}μ^{-} invariant mass squared.

Accurate Structures and Rotational Constants of Steroid Hormones at DFT Cost: Androsterone, Testosterone, Estrone, β-Estradiol, and Estriol.

A comprehensive analysis of the structural, conformational, and spectroscopic properties in the gas phase has been performed for five prototypical steroid hormones, namely, androsterone, testosterone, estrone, β-estradiol, and estriol. The revDSD-PBEP86 double-hybrid functional in conjunction with the D3BJ empirical dispersion and a suitable triple-ζ basis set provides accurate conformational energies and equilibrium molecular structures, with the latter being further improved by proper account of core-valence correlation. Average deviations within 0.

Fraction of χ_{c} Decays in Prompt J/ψ Production Measured in pPb Collisions at sqrt[s_{NN}]=8.16 TeV.

The fraction of χ_{c1} and χ_{c2} decays in the prompt J/ψ yield, F_{χ_{c}→J/ψ}=σ_{χ_{c}→J/ψ}/σ_{J/ψ}, is measured by the LHCb detector in pPb collisions at sqrt[s_{NN}]=8.16  TeV. The study covers the forward (1.

Observation of Cabibbo-Suppressed Two-Body Hadronic Decays and Precision Mass Measurement of the Ω_{c}^{0} Baryon.

The first observation of the singly Cabibbo-suppressed Ω_{c}^{0}→Ω^{-}K^{+} and Ω_{c}^{0}→Ξ^{-}π^{+} decays is reported, using proton-proton collision data at a center-of-mass energy of 13 TeV, corresponding to an integrated luminosity of 5.4  fb^{-1}, collected with the LHCb detector between 2016 and 2018. The branching fraction ratios are measured to be B(Ω_{c}^{0}→Ω^{-}K^{+})/B(Ω_{c}^{0}→Ω^{-}π^{+})=[6.

Enhanced Production of Λ_{b}^{0} Baryons in High-Multiplicity pp Collisions at sqrt[s]=13 TeV.

The production rate of Λ_{b}^{0} baryons relative to B^{0} mesons in pp collisions at a center-of-mass energy sqrt[s]=13  TeV is measured by the LHCb experiment. The ratio of Λ_{b}^{0} to B^{0} production cross sections shows a significant dependence on both the transverse momentum and the measured charged-particle multiplicity. At low multiplicity, the ratio measured at LHCb is consistent with the value measured in e^{+}e^{-} collisions, and increases by a factor of ∼2 with increasing multiplicity.

Improved Measurement of CP Violation Parameters in B_{s}^{0}→J/ψK^{+}K^{-} Decays in the Vicinity of the ϕ(1020) Resonance.

The decay-time-dependent CP asymmetry in B_{s}^{0}→J/ψ(→μ^{+}μ^{-})K^{+}K^{-} decays is measured using proton-proton collision data, corresponding to an integrated luminosity of 6  fb^{-1}, collected with the LHCb detector at a center-of-mass energy of 13 TeV. Using a sample of approximately 349 000 B_{s}^{0} signal decays with an invariant K^{+}K^{-} mass in the vicinity of the ϕ(1020) resonance, the CP-violating phase ϕ_{s} is measured, along with the difference in decay widths of the light and heavy mass eigenstates of the B_{s}^{0}-B[over ¯]_{s}^{0} system, ΔΓ_{s}, and the difference of the average B_{s}^{0} and B^{0} meson decay widths, Γ_{s}-Γ_{d}. The values obtained are ϕ_{s}=-0.

Accurate Geometries of Large Molecules by Integration of the Pisa Composite Scheme and the Templating Synthon Approach.

An effective yet reliable computational workflow is proposed, which permits the computation of accurate geometrical structures for large flexible molecules at an affordable cost thanks to the integration of machine learning tools and DFT models together with reduced scaling computations of vibrational averaging effects. After validation of the different components of the overall strategy, a panel of molecules of biological interest have been analyzed. The results confirm that very accurate geometrical parameters can be obtained at reasonable cost for molecules including up to about 50 atoms, which are the largest ones for which comparison with high-resolution rotational spectra is possible.

Measurement of CP Violation in B^{0}→ψ(→ℓ^{+}ℓ^{-})K_{S}^{0}(→π^{+}π^{-}) Decays.

A measurement of time-dependent CP violation in the decays of B^{0} and B[over ¯]^{0} mesons to the final states J/ψ(→μ^{+}μ^{-})K_{S}^{0}, ψ(2S)(→μ^{+}μ^{-})K_{S}^{0} and J/ψ(→e^{+}e^{-})K_{S}^{0} with K_{S}^{0}→π^{+}π^{-} is presented. The data correspond to an integrated luminosity of 6  fb^{-1} collected at a center-of-mass energy of sqrt[s]=13  TeV with the LHCb detector. The CP-violation parameters are measured to be S_{ψK_{S}^{0}}=0.

Partial loss of MCU mitigates pathology in vivo across a diverse range of neurodegenerative disease models.

Mitochondrial calcium (Ca) uptake augments metabolic processes and buffers cytosolic Ca levels; however, excessive mitochondrial Ca can cause cell death. Disrupted mitochondrial function and Ca homeostasis are linked to numerous neurodegenerative diseases (NDs), but the impact of mitochondrial Ca disruption is not well understood. Here, we show that Drosophila models of multiple NDs (Parkinson's, Huntington's, Alzheimer's, and frontotemporal dementia) reveal a consistent increase in neuronal mitochondrial Ca levels, as well as reduced mitochondrial Ca buffering capacity, associated with increased mitochondria-endoplasmic reticulum contact sites (MERCs).

Hunting for Complex Organic Molecules in the Interstellar Medium: The Role of Accurate Low-Cost Theoretical Geometries and Rotational Constants.

A new approach to computation at affordable cost of accurate geometrical structures and rotational constants for medium-sized molecules in the gas phase is further improved and applied to a large panel of interstellar complex organic molecules. The most distinctive feature of the new model is the effective inclusion of core-valence correlation and vibrational averaging effects in the framework of density functional theory (DFT). In particular, a double-hybrid functional in conjunction with a quadruple-ζ valence/triple-ζ polarization basis set is employed for geometry optimizations, whereas a cheaper hybrid functional in conjunction with a split-valence basis set is used for the evaluation of vibrational corrections.

Precision Measurement of CP Violation in the Penguin-Mediated Decay B_{s}^{0}→ϕϕ.

A flavor-tagged time-dependent angular analysis of the decay B_{s}^{0}→ϕϕ is performed using pp collision data collected by the LHCb experiment at the center-of-mass energy of 13 TeV, corresponding to an integrated luminosity of 6  fb^{-1}. The CP-violating phase and direct CP-violation parameter are measured to be ϕ_{s}^{ss[over ¯]s}=-0.042±0.

Observation of New Baryons in the Ξ_{b}^{-}π^{+}π^{-} and Ξ_{b}^{0}π^{+}π^{-} Systems.

The first observation and study of two new baryonic structures in the final state Ξ_{b}^{0}π^{+}π^{-} and the confirmation of the Ξ_{b}(6100)^{-} state in the Ξ_{b}^{-}π^{+}π^{-} decay mode are reported using proton-proton collision data collected by the LHCb experiment, corresponding to an integrated luminosity of 9  fb^{-1}. In addition, the properties of the known Ξ_{b}^{*0}, Ξ_{b}^{'-} and Ξ_{b}^{*-} resonances are measured with improved precision. The new decay mode of the Ξ_{b}^{0} baryon to the Ξ_{c}^{+} π^{-} π^{+} π^{-} final state is observed and exploited for the first time in these measurements.

Measurement of the Λ_{b}^{0}→Λ(1520)μ^{+}μ^{-} Differential Branching Fraction.

The branching fraction of the rare decay Λ_{b}^{0}→Λ(1520)μ^{+}μ^{-} is measured for the first time, in the squared dimuon mass intervals q^{2}, excluding the J/ψ and ψ(2S) regions. The data sample analyzed was collected by the LHCb experiment at center-of-mass energies of 7, 8, and 13 TeV, corresponding to a total integrated luminosity of 9  fb^{-1}. The result in the highest q^{2} interval, q^{2}>15.

Evidence of a J/ψK_{S}^{0} Structure in B^{0}→J/ψϕK_{S}^{0} Decays.

An amplitude analysis of B^{0}→J/ψϕK_{S}^{0} decays is performed using proton-proton collision data, corresponding to an integrated luminosity of 9  fb^{-1}, collected with the LHCb detector at center-of-mass energies of 7, 8, and 13 TeV. Evidence with a significance of 4.0 standard deviations of a structure in the J/ψK_{S}^{0} system, named T_{ψs1}^{θ}(4000)^{0}, is seen, with its mass and width measured to be 3991_{-10}^{+12} _{-17}^{+9}  MeV/c^{2} and 105_{-25}^{+29} _{-23}^{+17}  MeV, respectively, where the first uncertainty is statistical and the second systematic.

Observation of New Ω_{c}^{0} States Decaying to the Ξ_{c}^{+}K^{-} Final State.

Two new excited states, Ω_{c}(3185)^{0} and Ω_{c}(3327)^{0}, are observed in the Ξ_{c}^{+}K^{-} invariant-mass spectrum using proton-proton collision data collected by the LHCb experiment, corresponding to an integrated luminosity of 9  fb^{-1}. Five previously observed excited Ω_{c}^{0} states are confirmed, namely Ω_{c}(3000)^{0}, Ω_{c}(3050)^{0}, Ω_{c}(3065)^{0}, Ω_{c}(3090)^{0}, and Ω_{c}(3119)^{0}. The masses and widths of these seven states are measured with the highest precision to date.