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We present two developments which enhance the predictive power of empirical shell model Hamiltonians for cases in which calibration data is sparse. A recent improvement in the ab initio derivation of effective Hamiltonians leads to a much better starting point for the optimization procedure. In addition, we introduce a protocol to avoid over-fitting, enabling a more reliable extrapolation beyond available data. These developments will enable more robust predictions for exotic isotopes produced at rare isotope beam facilities and in astrophysical environments., Comment: 11 pages, 6 figures

The diffusion learning method, DiffDock, for docking small-molecule ligands into protein binding sites was recently introduced. Results included comparisons to more conventional docking approaches, with DiffDock showing superior performance. Here, we employ a fully automatic workflow using the Surflex-Dock methods to generate a fair baseline for conventional docking approaches. Results were generated for the common and expected situation where a binding site location is known and also for the condition of an unknown binding site. For the known binding site condition, Surflex-Dock success rates at 2.0 Angstroms RMSD far exceeded those for DiffDock (Top-1/Top-5 success rates, respectively, were 68/81% compared with 45/51%). Glide performed with similar success rates (67/73%) to Surflex-Dock for the known binding site condition, and results for AutoDock Vina and Gnina followed this pattern. For the unknown binding site condition, using an automated method to identify multiple binding pockets, Surflex-Dock success rates again exceeded those of DiffDock, but by a somewhat lesser margin. DiffDock made use of roughly 17,000 co-crystal structures for learning (98% of PDBBind version 2020, pre-2019 structures) for a training set in order to predict on 363 test cases (2% of PDBBind 2020) from 2019 forward. DiffDock's performance was inextricably linked with the presence of near-neighbor cases of close to identical protein-ligand complexes in the training set for over half of the test set cases. DiffDock exhibited a 40 percentage point difference on near-neighbor cases (two-thirds of all test cases) compared with cases with no near-neighbor training case. DiffDock has apparently encoded a type of table-lookup during its learning process, rendering meaningful applications beyond its reach. Further, it does not perform even close to competitively with a competently run modern docking workflow., Comment: Post-Conclusion addendum added with additional reference and context, 19 pages including references and appendices, 7 figures

The low-spin structure of the semimagic 64Ni nucleus has been considerably expanded: combining four experiments, several 0+ and 2+ excited states were identified below 4.5 MeV, and their properties established. The Monte Carlo shell model accounts for the results and unveils an unexpectedly complex landscape of coexisting shapes: a prolate 0+ excitation is located at a surprisingly high energy (3463 keV), with a collective 2+ state 286 keV above it, the first such observation in Ni isotopes. The evolution in excitation energy of the prolate minimum across the neutron N = 40 subshell gap highlights the impact of the monopole interaction and its variation in strength with N.

A previous study of symmetric collisions of massive nuclei has shown that current models of multi-nucleon transfer (MNT) reactions do not adequately describe the transfer product yields. To gain further insight into this problem, we have measured the yields of MNT products in the interaction of 977 (E/A = 4.79 MeV) and 1143 MeV (E/A = 5.60 MeV) $^{204}$Hg with $^{208}$Pb. We find that the yield of multi-nucleon transfer products are similar in these two reactions and are substantially lower than those observed in the reaction of 1257 MeV (E/A = 6.16 MeV) $^{204}$Hg + $^{198}$Pt. We compare our measurements with the predictions of the GRAZING-F, di-nuclear systems (DNS) and improved quantum molecular dynamics (ImQMD) models. For the observed isotopes of the elements Au, Hg, Tl, Pb and Bi, the measured values of the MNT cross sections are orders of magnitude larger than the predicted values. Furthermore, the various models predict the formation of nuclides near the N=126 shell, which are not observed., Comment: 11 figures. arXiv admin note: text overlap with arXiv:1505.00257

The structure of the doubly magic $^{132}_{50}$Sn$_{82}$ has been investigated at the ISOLDE facility at CERN, populated both by the $\beta^-$decay of $^{132}$In and $\beta^-$-delayed neutron emission of $^{133}$In. The level scheme of $^{132}$Sn is greatly expanded with the addition of 68 $\gamma$-transitions and 17 levels observed for the first time in the $\beta$ decay. The information on the excited structure is completed by new $\gamma$-transitions and states populated in the $\beta$-n decay of $^{133}$In. Improved delayed neutron emission probabilities are obtained both for $^{132}$In and $^{133}$In. Level lifetimes are measured via the Advanced Time-Delayed $\beta\gamma\gamma$(t) fast-timing method. An interpretation of the level structure is given based on the experimental findings and the particle-hole configurations arising from core excitations both from the \textit{N} = 82 and \textit{Z} = 50 shells, leading to positive and negative parity particle-hole multiplets. The experimental information provides new data to challenge the theoretical description of $^{132}$Sn., Comment: 19 pages, 11 figures. Accepted for publication in Phys. Rev. C

The $\beta^{-}$ decay of $^{81}$Zn to the neutron magic $N=50$ nucleus $^{81}$Ga, with only three valence protons with respect to $^{78}$Ni, was investigated. The study was performed at the ISOLDE facility at CERN by means of $\gamma$ spectroscopy. The $^{81}$Zn half-life was determined to be $T_{1/2}=290(4)$ ms while the $\beta$-delayed neutron emission probability was measured as $P_n=23(4)\%$. The analysis of the $\beta$-gated $\gamma$-ray singles and $\gamma$-$\gamma$ coincidences from the decay of $^{81}$Zn provides 47 new levels and 70 new transitions in $^{81}$Ga. The $\beta^-$$n$ decay of $^{81}$Zn was observed and a new decay scheme into the odd-odd $^{80}$Ga nucleus was established. The half-lives of the first and second excited states of $^{81}$Ga were measured via the fast-timing method using LaBr$_3$(Ce) detectors. The level scheme and transition rates are compared to large-scale shell-model calculations. The low-lying structure of $^{81}$Ga is interpreted in terms of the coupling of the three valence protons outside the doubly-magic $^{78}$Ni core., Comment: Submitted to Phys. Rev. C

The neutron-rich Ni isotopes have attracted attention in recent years due to the occurrence of shape or configuration coexistence. We report on the difference in population of excited final states in 70Ni following gamma-ray tagged one-proton, one-neutron, and two-proton knockout from 71Cu, 71Ni, and 72Zn rare-isotope beams, respectively. Using variations observed in the relative transition intensities, signaling the changed population of specific final states in the different reactions, the role of neutron and proton configurations in excited states of 70Ni is probed schematically, with the goal of identifying those that carry, as leading configuration, proton excitations across the Z = 28 shell closure. Such states are suggested in the literature to form a collective structure associated with prolate deformation. Adding to the body of knowledge for 70Ni, 29 new transitions are reported, of which 15 are placed in its level scheme., Comment: accepted for publication in Phys. Rev. C

An extensive, model-independent analysis of the nature of triaxial deformation in $^{76}$Ge, a candidate for neutrinoless double-beta ($0\nu\beta\beta$) decay, was carried out following multi-step Coulomb excitation. Shape parameters deduced on the basis of a rotational-invariant sum-rule analysis provided considerable insight into the underlying collectivity of the ground-state and $\gamma$ bands. Both sequences were determined to be characterized by the same $\beta$ and $\gamma$ deformation parameter values. In addition, compelling evidence for low-spin, rigid triaxial deformation in $^{76}$Ge was obtained for the first time from the analysis of the statistical fluctuations of the quadrupole asymmetry deduced from the measured $E2$ matrix elements. These newly determined shape parameters are important input and constraints for calculations aimed at providing, with suitable accuracy, the nuclear matrix elements relevant to $0\nu\beta\beta$., Comment: 6 pages, 5 figures

The rare phenomenon of nuclear wobbling motion has been investigated for the nucleus $^{187}$Au. A longitudinal wobbling-bands pair has been identified and clearly distinguished from the associated signature-partner band on the basis of angular distribution measurements. Theoretical calculations in the framework of the Particle Rotor Model (PRM) are found to agree well with the experimental observations. This is the first experimental evidence for longitudinal wobbling bands where the expected signature partner band has also been identified, and establishes this exotic collective mode as a general phenomenon over the nuclear chart., Comment: Revised version. Published in Phys. Rev. Lett

Background: Shell evolution can impact the structure of the nuclei and lead to effects such as shape coexistence. The nuclei around $^{68}$Ni represent an excellent study case, however, spectroscopic information of the neutron-rich, $Z<28$ nuclei is limited. Purpose: The goal is to measure $\gamma$-ray transitions in $^{66}$Fe, $^{66}$Co and $^{66}$Ni populated in the $\beta^-$ decay of $^{66}$Mn, to determine absolute $\beta$-feedings and relative $\gamma$-decay probabilities and to compare the results with Monte Carlo Shell Model calculations in order to study the influence of the relevant single neutron and proton orbitals occupancies around $Z=28$ and $N=40$. Method: The low-energy structures of $^{65,66}$Fe, $^{66}$Co and $^{66}$Ni were studied in the $\beta^-$ decay of $^{66}$Mn produced at ISOLDE, CERN. The beam was purified by means of laser resonance ionization and mass separation. The $\beta$ and $\gamma$ events detected by three plastic scintillators and two MiniBall cluster germanium detectors, respectively, were correlated in time to build the low-energy excitation schemes and to determine the $\beta$-decay half-lives of the nuclei. Results: The relative small $\beta$-decay ground state feeding of $^{66}$Fe obtained in this work is at variant to the earlier studies. Spin and parity $1^+$ was assigned to the $^{66}$Co ground state based on the strong ground state feeding in the decay of $^{66}$Fe as well as in the decay of $^{66}$Co. Experimental log(ft) values, $\gamma$-ray deexcitation patterns and energies of excited states were compared to Monte Carlo Shell Model calculations. Based on this comparison, spin and parity assignments for the selected number of low-lying states in the $^{66}$Mn to $^{66}$Ni chain were proposed. Conclusions: The $\beta$-decay chain starting $^{66}$Mn towards $^{66}$Ni, crossing $N=40$, evolves from deformed nuclei to sphericity..., Comment: accepted for publication in PRC

Low-spin states in the neutron-rich, N = 90 nuclide $^{146}$Ba were populated following $\beta$-decay of $^{146}$Cs, with the goal of clarifying the development of deformation in Ba isotopes through delineation of their non-yrast structures. Fission fragments of $^{146}$Cs were extracted from a 1.7-Ci $^{252}$Cf source and mass-selected using the CARIBU facility. Low-energy ions were deposited at the center of a box of thin $\beta$ detectors, surrounded by a high-efficiency HPGe array. The new $^{146}$Ba decay scheme now contains 31 excited levels extending up to ~2.5 MeV excitation energy, double what was previously known. These data are compared to predictions from the Interacting Boson Approximation (IBA) model. It appears that the abrupt shape change found at N = 90 in Sm and Gd is much more gradual in Ba and Ce, due to an enhanced role of the $\gamma$ degree of freedom., Comment: 10 pages, 8 figures, accepted to Physical Review C

The yields of over 200 projectile-like fragments (PLFs) and target-like fragments (TLFs) from the interaction of (E$_{c.m.}$=450 MeV) $^{136}$Xe with a thick target of $^{208}$Pb were measured using Gammasphere and off-line $\gamma$-ray spectroscopy, giving a comprehensive picture of the production cross sections in this reaction.The measured yields were compared to predictions of the GRAZING model and the predictions of Zagrebaev and Greiner using a quantitative metric, the theory evaluation factor, {\bf tef}. The GRAZING model predictions are adequate for describing the yields of nuclei near the target or projectile but grossly underestimate the yields of all other products. The predictions of Zagrebaev and Greiner correctly describe the magnitude and maxima of the observed TLF transfer cross sections for a wide range of transfers ($\Delta$Z = -8 to $\Delta$Z = +2). However for $\Delta$Z =+4, the observed position of the maximum in the distribution is four neutrons richer than the predicted maximum. The predicted yields of the neutron-rich N=126 nuclei exceed the measured values by two orders of magnitude. Correlations between TLF and PLF yields are discussed.

This paper reports NMR measurements of the magnetic dipole moments of two high-K isomers, the 37/2$^-$, 51.4 m, 2740 keV state in $^{\rm 177}$Hf and the 8$^-$, 5.5 h, 1142 keV state in $^{\rm 180}$Hf by the method of on-line nuclear orientation. Also included are results on the angular distributions of gamma transitions in the decay of the $^{\rm 177}$Hf isotope. These yield high precision E2/M1 multipole mixing ratios for transitions in bands built on the 23/2$^+$, 1.1 s, isomer at 1315 keV and on the 9/2$^+$, 0.663 ns, isomer at 321 keV. The new results are discussed in the light of the recently reported finding of systematic dependence of the behavior of the g$_{\rm R}$ parameter upon the quasi-proton and quasi-neutron make up of high-K isomeric states in this region., Comment: 9 pages, 9 figures, accepted for publication in Physical Review C

We report on the experimental study of quadrupole collectivity in the neutron-deficient nucleus \nuc{104}{Sn} using intermediate-energy Coulomb excitation. The $B(E2; 0^+_1 \rightarrow 2^+_1)$ value for the excitation of the first $2^+$ state in \nuc{104}{Sn} has been measured to be $0.180(37)~e^2$b$^2$ relative to the well-known $B(E2)$ value of \nuc{102}{Cd}. This result disagrees by more than one sigma with a recently published measurement \cite{Gua13}. Our result indicates that the most modern many-body calculations remain unable to describe the enhanced collectivity below mid-shell in Sn approaching $N=Z=50$. We attribute the enhanced collectivity to proton particle-hole configurations beyond the necessarily limited shell-model spaces and suggest the asymmetry of the $B(E2)$-value trend around mid-shell to originate from enhanced proton excitations across $Z=50$ as $N=Z$ is approached., Comment: Accepted for publication as rapid communication in Physical Review C

Excited states in Ni-67 were populated in deep-inelastic reactions of a Ni-64 beam at 430 MeV on a thick U-238 target. A level scheme built on the previously known 13 micro-s isomer has been delineated up to an excitation energy of ~5.3 MeV and a tentative spin and parity of (21/2-). Shell model calculations have been carried out using two effective interactions in the f5/2pg9/2 model space with a Ni-56 core. Satisfactory agreement between experiment and theory is achieved for the measured transition energies and branching ratios. The calculations indicate that the yrast states are associated with rather complex configurations, herewith demonstrating the relative weakness of the N=40 subshell gap and the importance of multi particle-hole excitations involving the g9/2 neutron orbital., Comment: Accepted by Physical Review C

Nuclear structure plays a significant role on the rapid neutron capture process (r-process) since shapes evolve with the emergence of shells and sub-shells. There was some indication in neighboring nuclei that we might find examples of a new N=56 sub-shell, which may give rise to a doubly magic Se-90 nucleus. Beta-decay half lives of nuclei around Se-90 have been measured to determine if this nucleus has in fact a doubly-magic character. The fragmentation of Xe-136 beam at the National Superconducting Cyclotron Laboratory at Michigan State University was used to create a cocktail of nuclei in the A=90 region. We have measured the half lives of twenty-two nuclei near the r-process path in the A=90 region. The half lives of As-88 and Se-90 have been measured for the first time. The values were compared with theoretical predictions in the search for nuclear-deformation signatures of a N=56 sub-shell, and its possible role in the emergence of a potential doubly-magic Se-90. The impact of such hypothesis on the synthesis of heavy nuclei, particularly in the production of Sr, Y and Zr elements was investigated with a weak r-process network. The new half lives agree with results obtained from a standard global QRPA model used in r-process calculations, indicating that Se-90 has a quadrupole shape incompatible with a closed N=56 sub-shell in this region. The impact of the measured Se-90 half-life in comparison with a former theoretical predication associated with a spherical half-life on the weak-r-process is shown to be strong.

The {\beta} decays of very neutron-rich nuclides in the Co-Zn region were studied experimentally at the National Superconducting Cyclotron Laboratory using the NSCL {\beta}-counting station in conjunction with the neutron detector NERO. We measured the branchings for {\beta}-delayed neutron emission (Pn values) for 74Co (18 +/- 15%) and 75-77Ni (10 +/- 2.8%, 14 +/- 3.6%, and 30 +/- 24%, respectively) for the first time, and remeasured the Pn values of 77-79Cu, 79,81Zn, and 82Ga. For 77-79Cu and for 81Zn we obtain significantly larger Pn values compared to previous work. While the new half-lives for the Ni isotopes from this experiment had been reported before, we present here in addition the first half-life measurements of 75Co (30 +/- 11 ms) and 80Cu (170+110 -50 ms). Our results are compared with theoretical predictions, and their impact on various types of models for the astrophysical rapid neutron-capture process (r-process) is explored. We find that with our new data, the classical r-process model is better able to reproduce the A = 78-80 abundance pattern inferred from the solar abundances. The new data also influence r-process models based on the neutrino-driven high-entropy winds in core collapse supernovae., Comment: 13 pages, 13 figures

The B(E2; Ii -> If) values for transitions in 71Ga and 73Ga were deduced from a Coulomb excitation experiment at the safe energy of 2.95 MeV/nucleon using post-accelerated beams of 71,73Ga at the REX-ISOLDE on-line isotope mass separator facility. The emitted gamma rays were detected by the MINIBALL-detector array and B(E2; Ii->If) values were obtained from the yields normalized to the known strength of the 2+ -> 0+ transition in the 120Sn target. The comparison of these new results with the data of less neutron-rich gallium isotopes shows a shift of the E2 collectivity towards lower excitation energy when adding neutrons beyond N = 40. This supports conclusions from previous studies of the gallium isotopes which indicated a structural change in this isotopical chain between N = 40 and N = 42. Combined with recent measurements from collinear laser spectroscopy showing a 1/2- spin and parity for the ground state, the extracted results revealed evidence for a 1/2-; 3/2- doublet near the ground state in 73 31Ga42 differing by at most 0.8 keV in energy.

The isomeric and $\beta$-decay properties of neutron-rich $^{53-57}$Sc and $^{53,54}$Ca nuclei near neutron number $N$=32 are reported, and the low-energy level schemes of $^{53,54,56}$Sc and $^{53-57}$Ti are presented. The low-energy level structures of the $_{21}$Sc isotopes are discussed in terms of the coupling of the valence $1f_{7/2}$ proton to states in the corresponding $_{20}$Ca cores. Implications with respect to the robustness of the $N$=32 subshell closure are discussed, as well as the repercussions for a possible $N$=34 subshell closure., Comment: 17 pages, 17 figures, accepted to Phys. Rev. C

$\beta$ decay of the $^{61}$Cr$_{37}$ ground state has been studied. A new half-life of 233 +/- 11 ms has been deduced, and seven delayed $\gamma$ rays have been assigned to the daughter, $^{61}$Mn$_{36}$. The low-energy level structure of $^{61}$Mn$_{36}$ is similar to that of the less neutron-rich $^{57,59}$Mn nuclei. The odd-A $_{25}$Mn isotopes follow the systematic trend in the yrast states of the even-even, Z + 1 $_{26}$Fe isotopes, and not that of the Z - 1 $_{24}$Cr isotopes, where a possible onset of collectivity has been suggested to occur already at N = 36., Comment: 19 pages, 7 figures, accepted to Physical Review C

We report on the investigation of the population mechanism for the 454-KeV level in 71Cu. This level was identified for the first time in a recent Coulomb excitation measurement with a radioactive beam of 71Cu. The selective nature of the Coulomb-excitation process as well as nuclear-structure considerations constrain the possible spin values for the newly observed state to Ipi=1/2-. A re-examination of the data set obtained in a beta-decay study at the LISOL separator revealed that this state is also populated in the decay of 71Ni, most probably by direct feeding from a newly identified 1/2- beta-decaying isomer having a T1/2=2.34(25) s. In this paper we investigate the proposed scenario by reanalyzing the beta-gamma and gamma-gamma coincidences obtained in the beta-decay study at LISOL., Comment: 7 pages,6 figures, PRC preprint

The neutron-rich isotopes 65,67Fe and 65Co have been produced at the LISOL facility, Louvain-La-Neuve, in the proton-induced fission of 238U. Beams of these isotopes have been extracted with high selectivity by means of resonant laser ionization combined with mass separation. Yrast and near-yrast levels of 65Co have also been populated in the 64Ni+238U reaction at Argonne National Laboratory. The level structure of 65Co could be investigated by combining all the information from both the 65Fe and 65Co beta decay and the deep-inelastic reaction. The 65Fe, 65Co and 67Fe decay schemes and the 65Co yrast structure are fully established. The 65,67Co level structures can be interpreted as resulting from the coexistence of core-coupled states with levels based on a low-energy proton-intruder configuration., Comment: 17 pages, 13 figures, preprint

Measurements of the beta-decay properties of r-process nuclei below A=110 have been completed at the National Superconducting Cyclotron Laboratory, at Michigan State University. Beta-decay half-lives for Y-105, Zr-106,107 and Mo-111, along with beta-delayed neutron emission probabilities of Y-104, Mo-109,110 and upper limits for Y-105, Zr-103,104,105,106,107 and Mo-108,111 have been measured for the first time. Studies on the basis of the quasi-random phase approximation are used to analyze the ground-state deformation of these nuclei., Comment: 21 pages, 10 figures, article accepted for publication in Physical Review C

The $\beta$-decay and isomeric properties of $^{54}$Sc, $^{50}$K and $^{53}$Ca are presented, and their implications with respect to the goodness of the N=32 sub-shell closure discussed., Comment: 4 pages, 3 figures, Zakopane Conference on Nuclear Physics Proceedings

The impact of nuclear physics on astrophysical r-process models is discussed, emphasizing the importance of beta-decay properties of neutron-rich nuclei. Several r-process motivated beta-decay experiments performed at the National Superconducting Cyclotron Laboratory are presented. The experiments include the measurement of beta-decay half-lives and neutron emission probabilities of nuclei in regions around Ni-78; Se-90; Zr-106 and Rh-120, as well as spectroscopic studies of Pd-120. A summary on the different experimental techniques employed, data analysis, results and impact on model calculations is presented., Comment: 10 pages, 5 figurs, Conference proceeding (PoS)

The nuclear structure of 67Co has been investigated through 67Fe beta-decay. The 67Fe isotopes were produced at the LISOL facility in proton-induced fission of 238U and selected using resonant laser ionization combined with mass separation. The application of a new correlation technique unambiguously revealed a 496(33) ms isomeric state in 67Co at an unexpected low energy of 492 keV. A 67Co level scheme has been deduced. Proposed spin and parities suggest a spherical (7/2-) 67Co ground state and a deformed first excited (1/2-) state at 492 keV, interpreted as a proton 1p-2h prolate intruder state., Comment: 4 pages, 5 figures, preprint submitted to Physical Review Letters

Beta-decay properties of neutron-rich Ca isotopes have been obtained. Half-life values were determined for the first time for 54Ca [86(7) ms], 55Ca [22(2) ms], and 56Ca [11(2) ms]. The half-life of 230(6) ms deduced for 53Ca is significantly longer than reported previously, where the decay chain 53K -> 53Ca -> 53Sc was considered. A delayed gamma ray with energy 247 keV as identified following beta decay of 54Ca, and is proposed to depopulate the first 1+ level in 54Sc. The beta-decay properties compare favorably with the results of shell model calculations completed in the full pf-space with the GXPF1 interaction. The half-lives of the neutron-rich Ca isotopes are also compared with gross beta-decay theory. The systematic trend of the neutron-rich Ca half-lives is consistent with the presence of a subshell gap at N=32., Comment: 11 figures

A JINA/VISTARS r-process campaign was completed at the A1900 Fragment Separator of the National Superconducting Cyclotron Laboratory in the fall of 2005. The purpose of the campaign was the measurement of the beta-decay half-lives and beta-delayed neutron-emission probabilities of different unknown neutron-rich nuclei participating in the r-process. Details of this campaign will be presented., Comment: 13 pages, 8 figures, conference PoS proceeding