Outputs (101)

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. https://doi.org/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 about The influence of solvent representation on nuclear shielding calculations of protonation states of small biological molecules.

Role of core-collapse supernovae in explaining Solar System abundances of p nuclides (2018)
Journal Article
Travaglio, C., Rauscher, T., Heger, A., Pignatari, M., & West, C. (2018). Role of core-collapse supernovae in explaining Solar System abundances of p nuclides. The Astrophysical journal, 854(1), Article 18. https://doi.org/10.3847/1538-4357/aaa4f7

The production of the heavy stable proton-rich isotopes between 74Se and 196Hg—the p nuclides—is due to the contribution from different nucleosynthesis processes, activated in different types of stars. Whereas these processes have been subject to var... Read More about Role of core-collapse supernovae in explaining Solar System abundances of p nuclides.

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., Baptista, L., Benoit, D. M., Bistoni, G., Bohle, F., Dahmani, R., Firaha, D., Grimme, S., Hansen, A., Harding, M. E., Hochlaf, M., Holzer, C., Jansen, G., Klopper, W., Kopp, W. A., …Mata, R. A. (2018). The furan microsolvation blind challenge for quantum chemical methods: First steps. The Journal of chemical physics, 148(1), Article 014301. https://doi.org/10.1063/1.5009011

© 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 about The furan microsolvation blind challenge for quantum chemical methods: First steps.

3D characterisation of the Fe-rich intermetallic phases in recycled Al alloys by synchrotron X-ray microtomography and skeletonisation (2018)
Journal Article
Schlepütz, C. M., Zhao, Y., Du, W., Koe, B., Connolley, T., Irvine, S., Allan, P. K., Schlepütz, C. M., Zhang, W., Wang, F., Eskin, D. G., & Mi, J. (2018). 3D characterisation of the Fe-rich intermetallic phases in recycled Al alloys by synchrotron X-ray microtomography and skeletonisation. Scripta materialia, 146, 321-326. https://doi.org/10.1016/j.scriptamat.2017.12.010

© 2017 Elsevier Ltd Synchrotron X-ray microtomography and skeletonisation method were used to study the true 3D network structures and morphologies of the Fe-rich intermetallic phases in recycled Al-5.0%Cu-0.6%Mn alloys with 0.5% and 1.0% Fe. It was... Read More about 3D characterisation of the Fe-rich intermetallic phases in recycled Al alloys by synchrotron X-ray microtomography and skeletonisation.

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., Kuratieva, N. V., Benoit, D. M., Mironov, Y. V., Walton, R. I., Clarkson, G. J., Kitamura, N., Sutherland, A. J., Shestopalov, M. A., & Efremova, O. A. (2018). 23-electron octahedral molybdenum cluster complex [{Mo 6 I 8 }Cl 6 ] –. Inorganic chemistry, 57(2), https://doi.org/10.1021/acs.inorgchem.7b02760

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 about 23-electron octahedral molybdenum cluster complex [{Mo 6 I 8 }Cl 6 ] –.

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. https://doi.org/10.1051/0004-6361/201731485

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 about The role of stellar radial motions in shaping galaxy surface brightness profiles.

Ultrafast synchrotron X-ray imaging studies of microstructure fragmentation in solidification under ultrasound (2017)
Journal Article
Wang, B., Tan, D., Lee, T. L., Khong, J. C., Wang, F., Eskin, D., Connolley, T., Fezzaa, K., & Mi, J. (2018). Ultrafast synchrotron X-ray imaging studies of microstructure fragmentation in solidification under ultrasound. Acta Materialia, 144, 505-515. https://doi.org/10.1016/j.actamat.2017.10.067

Ultrasound processing of metal alloys is an environmental friendly and promising green technology for liquid metal degassing and microstructural refinement. However many fundamental issues in this field are still not fully understood, because of the... Read More about Ultrafast synchrotron X-ray imaging studies of microstructure fragmentation in solidification under ultrasound.

Determining molecular orientation via single molecule SERS in a plasmonic nano-gap (2017)
Journal Article
Marshall, A. R. L., Stokes, J., Viscomi, F. N., Proctor, J. E., Gierschner, J., Bouillard, J.-S. G., & Adawi, A. M. (2017). Determining molecular orientation via single molecule SERS in a plasmonic nano-gap. Nanoscale, 9(44), 17415-17421. https://doi.org/10.1039/C7NR05107G

In this work, plasmonic nano-gaps consisting of a silver nanoparticle coupled to an extended silver film have been fully optimized for single molecule Surface-Enhanced Raman Scattering (SERS) spectroscopy. The SERS signal was found to be strongly dep... Read More about Determining molecular orientation via single molecule SERS in a plasmonic nano-gap.

Comparative genomics of apomictic root-knot nematodes: hybridization, ploidy, and dynamic genome change (2017)
Journal Article
Szitenberg, A., Salazar-Jaramillo, L., Blok, V. C., Laetsch, D. R., Joseph, S., Williamson, V. M., Blaxter, M. L., & Lunt, D. H. (2017). Comparative genomics of apomictic root-knot nematodes: hybridization, ploidy, and dynamic genome change. Genome Biology and Evolution, 9(10), 2844-2861. https://doi.org/10.1093/gbe/evx201

The Root-Knot Nematodes (RKN; genus Meloidogyne) are important plant parasites causing substantial agricultural losses. The Meloidogyne incognita group (MIG) of species, most of which are obligatory apomicts (mitotic parthenogens), are extremely poly... Read More about Comparative genomics of apomictic root-knot nematodes: hybridization, ploidy, and dynamic genome change.

The Gaia-ESO Survey: matching chemodynamical simulations to observations of the Milky Way (2017)
Journal Article
Thompson, B. B., Few, C. G., Bergemann, M., Gibson, B. K., MacFarlane, B. A., Serenelli, A., Gilmore, G., Randich, S., Vallenari, A., Alfaro, E. J., Bensby, T., Francois, P., Korn, A. J., Bayo, A., Carraro, G., Casey, A. R., Costado, M. T., Donati, P., Franciosini, E., Frasca, A., …Zaggia, S. (2018). The Gaia-ESO Survey: matching chemodynamical simulations to observations of the Milky Way. Monthly notices of the Royal Astronomical Society, 473(1), 185-197. https://doi.org/10.1093/MNRAS/STX2316

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 about The Gaia-ESO Survey: matching chemodynamical simulations to observations of the Milky Way.

The C12(α,γ)O16 reaction and its implications for stellar helium burning (2017)
Journal Article
reaction and its implications for stellar helium burning. Reviews of Modern Physics, 89(3), Article ARTN 035007. https://doi.org/10.1103/revmodphys.89.035007

The creation of carbon and oxygen in our Universe is one of the forefront questions in nuclear astrophysics. The determination of the abundance of these elements is key to our understanding of both the formation of life on Earth and to the life cycle... Read More about The C12(α,γ)O16 reaction and its implications for stellar helium burning.

The genomic basis of cichlid fish adaptation within the deepwater “twilight zone” of Lake Malawi (2017)
Journal Article
Genner, M. J., Turner, G. F., Hahn, C., Genner, M. J., Turner, G. F., & Joyce, D. A. (2017). The genomic basis of cichlid fish adaptation within the deepwater “twilight zone” of Lake Malawi. Evolution Letters, 1(4), 184-198. https://doi.org/10.1002/evl3.20

Deepwater environments are characterized by low levels of available light at narrow spectra, great hydrostatic pressure, and low levels of dissolved oxygen—conditions predicted to exert highly specific selection pressures. In Lake Malawi over 800 cic... Read More about The genomic basis of cichlid fish adaptation within the deepwater “twilight zone” of Lake Malawi.

Domain transfer for deep natural language generation from abstract meaning representations (2017)
Journal Article
Dethlefs, N. (2017). Domain transfer for deep natural language generation from abstract meaning representations. IEEE computational intelligence magazine, 12(3), 18-28. https://doi.org/10.1109/mci.2017.2708558

Stochastic natural language generation systems that are trained from labelled datasets are often domainspecific in their annotation and in their mapping from semantic input representations to lexical-syntactic outputs. As a result, learnt models fail... Read More about Domain transfer for deep natural language generation from abstract meaning representations.

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. https://doi.org/10.1016/j.gca.2017.06.005

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 about The neutron capture process in the He shell in core-collapse supernovae: Presolar silicon carbide grains as a diagnostic tool for nuclear astrophysics.

Stellar origin of 15N-rich presolar SiC grains of type AB: Supernovae with explosive hydrogen burning (2017)
Journal Article
Liu, N., Nittler, L. R., Pignatari, M., Alexander, C. M. O., & Wang, J. (2017). Stellar origin of 15N-rich presolar SiC grains of type AB: Supernovae with explosive hydrogen burning. The Astrophysical journal, 842(1), L1. https://doi.org/10.3847/2041-8213/aa74e5

© 2017. The American Astronomical Society. All rights reserved. We report C, N, and Si isotopic data for 59 highly 13 C-enriched presolar submicron-to micron-sized SiC grains from the Murchison meteorite, including eight putative nova grains (PNGs)... Read More about Stellar origin of 15N-rich presolar SiC grains of type AB: Supernovae with explosive hydrogen burning.

Periodic dispersion-corrected approach for isolation spectroscopy of N2 in an argon environment: Clusters, surfaces, and matrices (2017)
Journal Article
Makina, Y., Mahjoubi, K., Benoit, D. M., Jaidane, N.-E., Al-Mogren, M. M., & Hochlaf, M. (2017). Periodic dispersion-corrected approach for isolation spectroscopy of N2 in an argon environment: Clusters, surfaces, and matrices. The journal of physical chemistry. A, 121(21), 4093-4102. https://doi.org/10.1021/acs.jpca.7b00093

© 2017 American Chemical Society. Ab initio and Perdew, Burke, and Ernzerhof (PBE) density functional theory with dispersion correction (PBE-D3) calculations are performed to study N 2 -Ar n (n ≤ 3) complexes and N 2 trapped in Ar matrix (i.e., N 2 @... Read More about Periodic dispersion-corrected approach for isolation spectroscopy of N2 in an argon environment: Clusters, surfaces, and matrices.

Observing the metal-poor solar neighbourhood: A comparison of galactic chemical evolution predictions (2017)
Journal Article
Mishenina, T., Pignatari, M., Côté, B., Thielemann, F.-K., Soubiran, C., Basak, N., Gorbaneva, T., Korotin, S. A., Kovtyukh, V. V., Wehmeyer, B., Bisterzo, S., Travaglio, C., Gibson, B. K., Jordan, C., Paul, A., Ritter, C., & Herwig, F. (2017). Observing the metal-poor solar neighbourhood: A comparison of galactic chemical evolution predictions. Monthly notices of the Royal Astronomical Society. Letters, 469(4), 4378-4399. https://doi.org/10.1093/mnras/stx1145

© 2017 The Authors. Atmospheric parameters and chemical compositions for 10 stars with metallicities in the region of -2.2 < [Fe/H] < -0.6 were precisely determined using high-resolution, high signal-tonoise, spectra. For each star, the abundance... Read More about Observing the metal-poor solar neighbourhood: A comparison of galactic chemical evolution predictions.

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), Article 049. https://doi.org/10.1088/1475-7516/2017/03/049

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 about On the abundance of extreme voids II : a survey of void mass functions.

NanoSIMS isotope studies of rare types of presolar silicon carbide grains from the Murchison meteorite: Implications for supernova models and the role of 14C (2017)
Journal Article
Hoppe, P., Pignatari, M., Kodolányi, J., Gröner, E., & Amari, S. (2018). NanoSIMS isotope studies of rare types of presolar silicon carbide grains from the Murchison meteorite: Implications for supernova models and the role of 14C. Geochimica et cosmochimica acta, 221, 182-199. https://doi.org/10.1016/j.gca.2017.01.051

© 2017 Elsevier Ltd. We have conducted a NanoSIMS ion imaging survey of about 1800 presolar silicon carbide (SiC) grains from the Murchison meteorite. A total of 21 supernova (SN) X grains, two SN C grains, and two putative nova grains were identifie... Read More about NanoSIMS isotope studies of rare types of presolar silicon carbide grains from the Murchison meteorite: Implications for supernova models and the role of 14C.

Amine catalysis for the organocatalytic diboration of challenging alkenes (2016)
Journal Article
Farre, A., Soares, K., Briggs, R. A., Balanta, A., Benoit, D. M., & Bonet, A. (2016). Amine catalysis for the organocatalytic diboration of challenging alkenes. Chemistry: a European journal, 22(49), 17552-17556. https://doi.org/10.1002/chem.201603979

© 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 about Amine catalysis for the organocatalytic diboration of challenging alkenes.