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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

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

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

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. ISSN 1556-603X

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. ISSN 0004-637X

© 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

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

Genetic drift, not life history or RNAi, determine long term evolution of transposable elements (2016)
Journal Article
Bird, D. M., Lunt, D. H., Blaxter, M. L., Cha, S., Opperman, C. H., & Szitenberg, A. (2016). Genetic drift, not life history or RNAi, determine long term evolution of transposable elements. Genome Biology and Evolution, 8(9), (2964-2978). doi:10.1093/gbe/evw208. ISSN 1759-6653

Transposable elements (TEs) are a major source of genome variation across the branches of life. Although TEs may play an adaptive role in their host’s genome, they are more often deleterious, and purifying selection is an important factor controlling... Read More