Precise characterisation of isolated molecules: general discussion
(2018)
Journal Article
Bacic, Z., Benoit, D., Besemer, M., Bowman, J., Bradforth, S., Clary, D., Donovan, R., Fischer, I., Gianturco, F., Hochlaf, M., Houston, P., Knowles, P., Leone, S., Linguerri, R., Manthe, U., McCoy, A. B., Petersen, J., Richardson, J., Shan, X., Slavíček, P., …Zehnacker-Rentien, A. (2018). Precise characterisation of isolated molecules: general discussion. Faraday Discussions, 212, 137-155. https://doi.org/10.1039/c8fd90050g
Outputs (18)
Development of a novel risk prediction and risk stratification score for polycystic ovary syndrome (PCOS) (2018)
Journal Article
Deshmukh, H., Papageorgiou, M., Kilpatrick, E. S., Atkin, S. L., & Sathyapalan, T. (in press). Development of a novel risk prediction and risk stratification score for polycystic ovary syndrome (PCOS). Clinical Endocrinology, 90(1), 162-169. https://doi.org/10.1111/cen.13879Objective
The aim of this study was to develop a simple phenotypic algorithm that can capture the underlying clinical and hormonal abnormalities to help in the diagnosis and risk stratification of polycystic ovary syndrome (PCOS).
Methods
The study... Read More about Development of a novel risk prediction and risk stratification score for polycystic ovary syndrome (PCOS).
Genomic signatures of local adaptation to the degree of environmental predictability in rotifers (2018)
Journal Article
Franch-Gras, L., Hahn, C., García-Roger, E. M., Carmona, M. J., Serra, M., & Gómez, A. (2018). Genomic signatures of local adaptation to the degree of environmental predictability in rotifers. Scientific reports, 8(1), Article 16051. https://doi.org/10.1038/s41598-018-34188-yEnvironmental fuctuations are ubiquitous and thus essential for the study of adaptation. Despite
this, genome evolution in response to environmental fuctuations —and more specifcally to the
degree of environmental predictability– is still unknown. Sa... Read More about Genomic signatures of local adaptation to the degree of environmental predictability in rotifers.
Effects of acute insulin-induced hypoglycaemia on endothelial microparticles in adults with and without type 2 diabetes (2018)
Journal Article
Al-Qaissi, A., Papageorgiou, M., Deshmukh, H., Madden, L. A., Rigby, A., Kilpatrick, E. S., Atkin, S. L., & Sathyapalan, T. (2019). Effects of acute insulin-induced hypoglycaemia on endothelial microparticles in adults with and without type 2 diabetes. Diabetes, Obesity and Metabolism, 21(3), 533-540. https://doi.org/10.1111/dom.13548Aims
Endothelial microparticles (EMPs) are novel surrogate markers of endothelial injury and dysfunction that may be differentially produced in response to acute insulin‐induced hypoglycaemia in adults with and without type 2 diabetes.
The time evolution of the Milky Way's oxygen abundance gradient (2018)
Journal Article
Mollá, M., Díaz, Á. I., Cavichia, O., Gibson, B. K., Maciel, W. J., Costa, R. D., Ascasibar, Y., & Few, C. G. (2019). The time evolution of the Milky Way's oxygen abundance gradient. Monthly notices of the Royal Astronomical Society, 482(3), 3071-3088. https://doi.org/10.1093/mnras/sty2877© 2018 The Author(s). We study the evolution of oxygen abundance radial gradients as a function of time for the Milky Way Galaxy obtained with our MulChem chemical evolution model. We review the recent data of abundances for different objects observe... Read More about The time evolution of the Milky Way's oxygen abundance gradient.
The s process in AGB stars as constrained by a large sample of barium stars (2018)
Journal Article
Cseh, B., Lugaro, M., D'Orazi, V., de Castro, D. B., Pereira, C. B., Karakas, A. I., Molnár, L., Plachy, E., Szabó, R., Pignatari, M., & Cristallo, S. (2018). The s process in AGB stars as constrained by a large sample of barium stars. Astronomy and Astrophysics, 620, https://doi.org/10.1051/0004-6361/201834079© ESO 2018. Context. Barium (Ba) stars are dwarf and giant stars enriched in elements heavier than iron produced by the slow neutron-capture process (s process). These stars belong to binary systems in which the primary star evolved through the asymp... Read More about The s process in AGB stars as constrained by a large sample of barium stars.
Metaparticles: Dressing nano-objects with a hyperbolic coating (2018)
Journal Article
Wang, P., Krasavin, A. V., Viscomi, F. N., Adawi, A. M., Bouillard, J.-S. G., Zhang, L., Roth, D. J., Tong, L., & Zayats, A. V. (2018). Metaparticles: Dressing nano-objects with a hyperbolic coating. Laser and Photonics Reviews, 12(11), 1800179. https://doi.org/10.1002/lpor.201800179The ability to engineer the optical response of a plasmonic nano‐object is highly desired to achieve better control over light–matter interactions. Due to the sensitivity of plasmon resonances to the surrounding media, isotropic dielectric coating is... Read More about Metaparticles: Dressing nano-objects with a hyperbolic coating.
The recent growth history of the Fornax Cluster derived from simultaneous sloshing and gas stripping: Simulating the infall of NGC 1404 (2018)
Journal Article
Sheardown, A., Roediger, E., Su, Y., Kraft, R. P., Fish, T., ZuHone, J. A., Forman, W. R., Jones, C., Churazov, E., & Nulsen, P. E. (2018). The recent growth history of the Fornax Cluster derived from simultaneous sloshing and gas stripping: Simulating the infall of NGC 1404. The Astrophysical journal, 865(2), 118. https://doi.org/10.3847/1538-4357/aadc0fWe derive the recent growth history of the Fornax Cluster, in particular the recent infall of the giant elliptical galaxy NGC 1404. We show, using a simple cluster minor merger simulation tailored to Fornax and NGC 1404, that a second or more likely... Read More about The recent growth history of the Fornax Cluster derived from simultaneous sloshing and gas stripping: Simulating the infall of NGC 1404.
Density functional theory for the crystallization of two-dimensional dipolar colloidal alloys (2018)
Journal Article
Somerville, W. R., Stokes, J. L., Adawi, A. M., Horozov, T. S., Archer, A. J., & Buzza, D. M. (2018). Density functional theory for the crystallization of two-dimensional dipolar colloidal alloys. Journal of Physics: Condensed Matter, 30(40), https://doi.org/10.1088/1361-648X/aaddc9Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids at liquid... Read More about Density functional theory for the crystallization of two-dimensional dipolar colloidal alloys.
Modelling and neutron diffraction characterization of the interfacial bonding of spray formed dissimilar steels (2018)
Journal Article
Lee, T. L., Mi, J., Ren, S., Zhao, S., Fan, J., Kabra, S., Zhang, S., & Grant, P. S. (2018). Modelling and neutron diffraction characterization of the interfacial bonding of spray formed dissimilar steels. Acta Materialia, 155, 318-330. https://doi.org/10.1016/j.actamat.2018.05.055The spray forming of thick, dissimilar steel clad tubes with the objective of achieving a high integrity metallurgical bond across the cladding-substrate interface able to withstand residual stresses and subsequent thermo-mechanical processing was in... Read More about Modelling and neutron diffraction characterization of the interfacial bonding of spray formed dissimilar steels.
Does cage quantum delocalisation influence the translation-rotational bound states of molecular hydrogen in clathrate hydrate? (2018)
Journal Article
Benoit, D. M., Lauvergnat, D., & Scribano, Y. (2018). Does cage quantum delocalisation influence the translation-rotational bound states of molecular hydrogen in clathrate hydrate?. Faraday Discussions, 212, 533-546. https://doi.org/10.1039/c8fd00087eIn this study, we examine the effect of a flexible description of the clathrate hydrate framework on the translation-rotation (TR) eigenstates of guest molecules such as molecular hydrogen. Traditionally, the water cage structure is assumed to be rig... Read More about Does cage quantum delocalisation influence the translation-rotational bound states of molecular hydrogen in clathrate hydrate?.
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. https://doi.org/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 about The origin of the Milky Way's halo age distribution.
Hybrid Bridge-Based Memetic Algorithms for Finding Bottlenecks in Complex Networks (2018)
Journal Article
Chalupa, D., Hawick, K., & Walker, J. (2018). Hybrid Bridge-Based Memetic Algorithms for Finding Bottlenecks in Complex Networks. Big Data Research, 14, 68-80. https://doi.org/10.1016/j.bdr.2018.04.001We propose a memetic approach to find bottlenecks in complex networks based on searching for a graph partitioning with minimum conductance. Finding the optimum of this problem, also known in statistical mechanics as the Cheeger constant, is one of th... Read More about Hybrid Bridge-Based Memetic Algorithms for Finding Bottlenecks in Complex Networks.
Conjugated, rod-like viologen oligomers: Correlation of oligomer length with conductivity and photoconductivity (2018)
Journal Article
Chen, L., Vivier, E., Eling, C. J., Babra, T. S., Bouillard, J. S. G., Adawi, A. M., Benoit, D. M., Hartl, F., Colquhoun, H. M., Efremova, O. A., & Greenland, B. W. (2018). Conjugated, rod-like viologen oligomers: Correlation of oligomer length with conductivity and photoconductivity. Synthetic Metals, 241, 31-38. https://doi.org/10.1016/j.synthmet.2018.03.019© 2018 An iterative synthesis has been used to produce conjugated, monodisperse, viologen-based aromatic oligomers containing up to 12 aromatic/heterocyclic rings. The methoxy-substituted oligomers were soluble in common organic solvents and could be... Read More about Conjugated, rod-like viologen oligomers: Correlation of oligomer length with conductivity and photoconductivity.
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.7b01020In 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/aaa4f7The 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.