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ASKAP commissioning observations of the GAMA 23 field (2019)
Journal Article
Leahy, D. A., Hopkins, A., Norris, R., Marvil, J., Collier, J., Taylor, E., …Wang, L. (in press). ASKAP commissioning observations of the GAMA 23 field. Publications of the Astronomical Society of Australia,

Neutron star mergers might not be the only source of r-process elements in the Milky Way (2019)
Journal Article
Côté, B., Eichler, M., Arcones, A., Hansen, C. J., Simonetti, P., Frebel, A., …Matteucci, F. (2019). Neutron star mergers might not be the only source of r-process elements in the Milky Way. The Astrophysical journal, 875(2), 106. https://doi.org/10.3847/1538-4357/ab10db

Probing the origin of r-process elements in the universe represents a multidisciplinary challenge. We review the observational evidence that probes the properties of r-process sites, and address them using galactic chemical evolution simulations, bin... Read More

H2, HD, and D2 in the small cage of structure II clathrate hydrate: vibrational frequency shifts from fully coupled quantum six-dimensional calculations of the vibration-translation-rotation eigenstates (2019)
Journal Article
Lauvergnat, D., Felker, P., Scribano, Y., Benoit, D. M., & Bačić, Z. (2019). H2, HD, and D2 in the small cage of structure II clathrate hydrate: vibrational frequency shifts from fully coupled quantum six-dimensional calculations of the vibration-translation-rotation eigenstates. The Journal of chemical physics, 150(15), https://doi.org/10.1063/1.5090573

We report the first fully coupled quantum six-dimensional (6D) bound-state calculations of the vibration-translation-rotation eigenstates of a flexible H2, HD, and D2 molecule confined inside the small cage of the structure II clathrate hydrate embed... Read More

A new class of x-ray tails of early-type galaxies and subclusters in galaxy clusters: Slingshot tails versus ram pressure stripped tails (2019)
Journal Article
Sheardown, A., Fish, T. M., Roediger, E., Hunt, M., ZuHone, J., Su, Y., …De Grandi, S. (2019). A new class of x-ray tails of early-type galaxies and subclusters in galaxy clusters: Slingshot tails versus ram pressure stripped tails. The Astrophysical journal, 874(2), 112. https://doi.org/10.3847/1538-4357/ab0c06

We show that there is a new class of gas tails—slingshot tails—that form as a subhalo (i.e., a subcluster or early-type cluster galaxy) moves away from the cluster center toward the apocenter of its orbit. These tails can point perpendicular or even... Read More

Catching element formation in the act (2019)
Other
Fryer, C. L., Timmes, F., Hungerford, A. L., Couture, A., Adams, F., Aoki, W., …Pignatari, M. (2019). Catching element formation in the act

Gamma-ray astronomy explores the most energetic photons in nature to address some of the most pressing puzzles in contemporary astrophysics. It encompasses a wide range of objects and phenomena: stars, supernovae, novae, neutron stars, stellar-mass b... Read More

Intermolecular rovibrational bound states of H2O–H2 dimer from a multiconfiguration time dependent Hartree approach (2018)
Journal Article
Ndengué, S. A., Scribano, Y., Benoit, D. M., Gatti, F., & Dawes, R. (2019). Intermolecular rovibrational bound states of H2O–H2 dimer from a multiconfiguration time dependent Hartree approach. Chemical Physics Letters, 715, 347-353. doi:10.1016/j.cplett.2018.11.035

We compute the rovibrational eigenstates of the H2O–H2 Van der Waals complex using the accurate rigid-rotor potential energy surface of Valiron et al. (2008) with the MultiConfiguration Time Dependent Hartree (MCTDH) method. The J=0–2 rovibrational b... Read More

The kinematics of cluster galaxies via velocity dispersion profiles (2018)
Journal Article
Bilton, L. E., & Pimbblet, K. A. (2018). The kinematics of cluster galaxies via velocity dispersion profiles. Monthly notices, containing papers, abstracts of papers, and reports of the proceedings of the Society, 481(2), 1507-1521. doi:10.1093/mnras/sty2379

© 2018 The Author(s). We present an analysis of the kinematics of a sample of 14 galaxy clusters via velocity dispersion profiles (VDPs), compiled using cluster parameters defined within the X-Ray Galaxy Clusters Database (BAX) cross-matched with dat... Read More

The origin of the Milky Way's halo age distribution (2018)
Journal Article
Carollo, D., Tissera, P. B., Beers, T. C., Gudin, D., Gibson, B. K., Freeman, K. C., & Monachesi, A. (2018). The origin of the Milky Way's halo age distribution. Astrophysical journal. Letters, 859(1), L7. doi:10.3847/2041-8213/aac2dc

© 2018. The American Astronomical Society.. We present an analysis of the radial age gradients for the stellar halos of five Milky Way (MW) mass-sized systems simulated as part of the Aquarius Project. The halos show a diversity of age trends, reflec... Read More

Correlations between age, kinematics, and chemistry as seen by the RAVE survey (2018)
Journal Article
Wojno, J., Kordopatis, G., Steinmetz, M., McMillan, P., Binney, J., Famaey, B., …Seabroke, G. (2018). Correlations between age, kinematics, and chemistry as seen by the RAVE survey. Monthly notices, containing papers, abstracts of papers, and reports of the proceedings of the Society, 477(4), 5612-5624. doi:10.1093/mnras/sty1016

We explore the connections between stellar age, chemistry, and kinematics across a Galactocentric distance of 7.5 < R(kpc) < 9.0, using a sample of ∼12 000 intermediate-mass (FGK) turn-off stars observed with the RAdial Velocity Experiment (RAVE) sur... Read More

Improved distances and ages for stars common to TGAS and RAVE (2018)
Journal Article
McMillan, P. J., Kordopatis, G., Kunder, A., Binney, J., Wojno, J., Zwitter, T., …Wyse, R. F. (2018). Improved distances and ages for stars common to TGAS and RAVE. Monthly notices, containing papers, abstracts of papers, and reports of the proceedings of the Society, 477(4), 5279-5300. doi:10.1093/MNRAS/STY990

We combine parallaxes from the first Gaia data release with the spectrophotometric distance estimation framework for stars in the fifth RAVE survey data release. The combined distance estimates are more accurate than either determination in isolation... Read More

The influence of solvent representation on nuclear shielding calculations of protonation states of small biological molecules (2018)
Journal Article
Roggatz, C. C., Lorch, M., & Benoit, D. M. (2018). The influence of solvent representation on nuclear shielding calculations of protonation states of small biological molecules. Journal of chemical theory and computation : JCTC, 14(5), 2684-2695. doi:10.1021/acs.jctc.7b01020

In this study, we assess the influence of solvation on the accuracy and reliability of isotropic nuclear magnetic shielding calculations for amino acids in comparison to experimental data. We focus particularly on the performance of solvation methods... Read More

The furan microsolvation blind challenge for quantum chemical methods: First steps (2018)
Journal Article
Gottschalk, H. C., Poblotzki, A., Suhm, M. A., Al-Mogren, M. M., Antony, J., Auer, A. A., …Mata, R. A. (2018). The furan microsolvation blind challenge for quantum chemical methods: First steps. The Journal of chemical physics, 148(1), doi:10.1063/1.5009011. ISSN 0021-9606

© 2018 Author(s). Herein we present the results of a blind challenge to quantum chemical methods in the calculation of dimerization preferences in the low temperature gas phase. The target of study was the first step of the microsolvation of furan, 2... Read More

23-electron octahedral molybdenum cluster complex [{Mo 6 I 8 }Cl 6 ] – (2017)
Journal Article
Syrokvashin, M. M., Vorotnikova, N. A., Vorotnikov, Y. A., Novozhilov, I. N., Syrokvashin, M. М., Nadolinny, V. A., …Efremova, O. A. (2018). 23-electron octahedral molybdenum cluster complex [{Mo 6 I 8 }Cl 6 ] –. Inorganic chemistry, 57(2), doi:10.1021/acs.inorgchem.7b02760. ISSN 0020-1669

Photoactive transition metal compounds that are prone to reversible redox reactions are important for myriad applications, including catalysis, optoelectronics and sensing. This article describes chemical and electro-chemical methods to prepare clust... Read More

The role of stellar radial motions in shaping galaxy surface brightness profiles (2017)
Journal Article
Ruiz-Lara, T., Few, C. G., Florido, E., Gibson, B. K., Pérez, I., & Sánchez-Blázquez, P. (2017). The role of stellar radial motions in shaping galaxy surface brightness profiles. Astronomy and Astrophysics, 608, (A126). doi:10.1051/0004-6361/201731485. ISSN 0004-6361

Aims. The physics driving features such as breaks observed in galaxy surface brightness (SB) profiles remains contentious. Here, we assess the importance of stellar radial motions in shaping their characteristics. Methods. We use the simulated Milky... Read More

Pop III i-process nucleosynthesis and the elemental abundances of SMSS J0313-6708 and the most iron-poor stars (2017)
Journal Article
Clarkson, O., Herwig, F., & Pignatari, M. (2018). Pop III i-process nucleosynthesis and the elemental abundances of SMSS J0313-6708 and the most iron-poor stars. Monthly notices of the Royal Astronomical Society. Letters, 474(1), L37-L41. doi:10.1093/mnrasl/slx190

© 2017 The Author(s). Published by Oxford University Press on behalf of the Royal Astronomical Society. We have investigated a highly energetic H-ingestion event during shell He burning leading to H-burning luminosities of log (L H /L ⊙ ) ~ 13 in a 4... Read More

The Gaia-ESO Survey: matching chemodynamical simulations to observations of the Milky Way (2017)
Journal Article
Jofrè, P., Tautvaišiene, G., Thompson, B. B., Few, C. G., Bergemann, M., Gibson, B. K., …Zaggia, S. (2018). The Gaia-ESO Survey: matching chemodynamical simulations to observations of the Milky Way. Monthly notices, containing papers, abstracts of papers, and reports of the proceedings of the Society, 473(1), (185-197). doi:10.1093/MNRAS/STX2316. ISSN 0035-8711

The typical methodology for comparing simulated galaxies with observational surveys is usually to apply a spatial selection to the simulation to mimic the region of interest covered by a comparable observational survey sample. In this work, we compar... Read More

Theoretical study of the CO2 adsorption by Zeolitic Imidazolate Frameworks (ZIFs) (2017)
Journal Article
Izzaouihda, S., Abou El Makarim, H., Benoit, D. M., & Komiha, N. (2017). Theoretical study of the CO2 adsorption by Zeolitic Imidazolate Frameworks (ZIFs). Journal of physical chemistry. C, 121(37), (20259-20265). doi:10.1021/acs.jpcc.7b04977. ISSN 1932-7447

Density functional theory with Grimme's empirical correction, DFT-D3, has been used to examine the adsorption of a carbon dioxide molecule by different sets of zeolitic imidazolate framework materials (ZIF-1 to -4, -6 to -10, and -zni). We have calcu... Read More

Convective–reactive nucleosynthesis of K, Sc, Cl and p-process isotopes in O–C shell mergers (2017)
Journal Article
Ritter, C., Andrassy, R., Côté, B., Herwig, F., Woodward, P. R., Pignatari, M., & Jones, S. (2018). Convective–reactive nucleosynthesis of K, Sc, Cl and p-process isotopes in O–C shell mergers. Monthly notices of the Royal Astronomical Society. Letters, 474(1), L1-L6. doi:10.1093/mnrasl/slx126

© 2017 The Author(s). Published by Oxford University Press on behalf of the Royal Astronomical Society. We address the deficiency of odd-Z elements P, Cl, K and Sc in Galactic chemical evolution models through an investigation of the nucleosynthesis... Read More

The neutron capture process in the He shell in core-collapse supernovae: Presolar silicon carbide grains as a diagnostic tool for nuclear astrophysics (2017)
Journal Article
Pignatari, M., Hoppe, P., Trappitsch, R., Fryer, C., Timmes, F., Herwig, F., & Hirschi, R. (2018). The neutron capture process in the He shell in core-collapse supernovae: Presolar silicon carbide grains as a diagnostic tool for nuclear astrophysics. Geochimica et cosmochimica acta, 221, (37-46). doi:10.1016/j.gca.2017.06.005. ISSN 0016-7037

Carbon-rich presolar grains are found in primitive meteorites, with isotopic measurements to date suggesting a core-collapse supernovae origin site for some of them. This holds for about 1-2 % of presolar silicon carbide (SiC) grains, so-called Type... Read More