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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 model to predict acoustic resonant frequencies of distributed Helmholtz resonators on gas turbine engines (2019)
Journal Article
Wang, J., Rubini, P., Qin, Q., & Houston, B. (2019). A model to predict acoustic resonant frequencies of distributed Helmholtz resonators on gas turbine engines. Applied Sciences, 9(7), 1419. https://doi.org/10.3390/app9071419

Helmholtz resonators, traditionally designed as a narrow neck backed by a cavity, are widely applied to attenuate combustion instabilities in gas turbine engines. The use of multiple small holes with an equivalent open area to that of a single neck h... Read More

The inhibitory subunit of cardiac troponin (cTnI) is modified by arginine methylation in the human heart (2019)
Journal Article
Onwuli, D. O., Samuel, S., Sfyri, P., Welham, K., Goddard, M., Abu-Omar, Y., …Beltran-Alvarez, P. (2019). The inhibitory subunit of cardiac troponin (cTnI) is modified by arginine methylation in the human heart. International journal of cardiology, 282, 76-80. https://doi.org/10.1016/j.ijcard.2019.01.102

Background The inhibitory subunit of cardiac troponin (cTnI) is a gold standard cardiac biomarker and also an essential protein in cardiomyocyte excitation-contraction coupling. The interactions of cTnI with other proteins are fine-tuned by post-tra... Read More

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. doi:10.1111/cen.13879

Objective 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

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), doi:10.1038/s41598-018-34188-y

Environmental 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

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., …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. doi:10.1111/dom.13548

Aims 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.

Hybrid Bridge-Based Memetic Algorithms for Finding Bottlenecks in Complex Networks (2018)
Journal Article
Chalupa, D., Hawick, K., & Walker, J. (in press). Hybrid Bridge-Based Memetic Algorithms for Finding Bottlenecks in Complex Networks. Big Data Research, ISSN 2214-5796

We 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

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., …Greenland, B. W. (2018). Conjugated, rod-like viologen oligomers: Correlation of oligomer length with conductivity and photoconductivity. Synthetic Metals, 241, 31-38. doi: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

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

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., …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). doi:10.1016/j.scriptamat.2017.12.010. ISSN 1359-6462

© 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

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

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., …Mi, J. (2018). Ultrafast synchrotron X-ray imaging studies of microstructure fragmentation in solidification under ultrasound. Acta Materialia, 144, (505-515). doi:10.1016/j.actamat.2017.10.067. ISSN 1359-6454

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

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., …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. doi: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

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

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. doi: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

Stellar origin of 15N-rich presolar SiC grains of type AB: Supernovae with explosive hydrogen burning (2017)
Journal Article
Liu, N., Pignatari, M., Nittler, L. R., 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. doi: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

Observing the metal-poor solar neighbourhood: A comparison of galactic chemical evolution predictions (2017)
Journal Article
Mishenina, T., Pignatari, M., Côté, B., Thielemann, F., Soubiran, C., Basak, N., …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. doi: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

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