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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

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 data from the Sloan Digit... 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, doi:10.3847/2041-8213/aac2dc. ISSN 2041-8205

© 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

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. G. (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. ISSN 0035-8711

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

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). 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. ISSN 1549-9618

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. ISSN 1745-3933

© 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

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. ISSN 1745-3933

© 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

On the abundance of extreme voids II : a survey of void mass functions (2017)
Journal Article
Chongchitnan, S., & Hunt, M. (2017). On the abundance of extreme voids II : a survey of void mass functions. Journal of cosmology and astroparticle physics, 2017(03), doi:10.1088/1475-7516/2017/03/049. ISSN 1475-7516

The abundance of cosmic voids can be described by an analogue of halo mass functions for galaxy clusters. In this work, we explore a number of void mass functions: from those based on excursion-set theory to new mass functions obtained by modifying h... Read More

Amine Catalysis for the Organocatalytic Diboration of Challenging Alkenes (2016)
Journal Article
Benoit, D. M., Balanta, A., Bonet, A., Briggs, R. A., Farre, A., & Soares, K. (2016). Amine Catalysis for the Organocatalytic Diboration of Challenging Alkenes. Chemistry : a European journal, 22(49), (17552-17556). doi:10.1002/chem.201603979. ISSN 0947-6539

© 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim The generation of in situ sp 2 –sp 3 diboron adducts has revolutionised the synthesis of organoboranes. Organocatalytic diboration reactions have represented a milestone in terms of unpredictable re... Read More

NuGrid stellar data set. 1. Stellar yields from H to Bi for stars with metallicities Z=0.02 and Z=0.01 (2016)
Journal Article
Pignatari, M., Herwig, F., Hirschi, R., Bennett, M., Rockefeller, G., Fryer, C., …Young, P. (2016). NuGrid stellar data set. 1. Stellar yields from H to Bi for stars with metallicities Z=0.02 and Z=0.01. Astrophysical Journal Supplement, 225(2), (24). doi:10.3847/0067-0049/225/2/24. ISSN 0067-0049

We provide a set of stellar evolution and nucleosynthesis calculations that applies established physics assumptions simultaneously to low- and intermediate-mass and massive star models. Our goal is to provide an internally consistent and comprehensiv... Read More

The production of proton-rich isotopes beyond iron: The γ-process in stars (2016)
Journal Article
Pignatari, M., Göbel, K., Reifarth, R., & Travaglio, C. (2016). The production of proton-rich isotopes beyond iron: The γ-process in stars. International Journal of Modern Physics E, 25(4), doi:10.1142/s0218301316300034. ISSN 0218-3013

© 2016 World Scientific Publishing Company. Beyond iron, a small fraction of the total abundances in the Solar System is made of proton-rich isotopes, the p-nuclei. The clear understanding of their production is a fundamental challenge for nuclear as... Read More