Publications
We are delivering on Cardiff University’s research agenda.
- We have supported over 800 publications including 590 journal outputs.
The following publications demonstrate how high performance computing has benefited University research this year:
- Agathos, K. , Chatzi, E. and Bordas, S. P. A. 2016. Stable 3D extended finite elements with higher order enrichment for accurate non planar fracture. Computer Methods in Applied Mechanics and Engineering 306 , pp.19-46. (10.1016/j.cma.2016.03.023)
- Akramaz, A. et al., 2016. Gas phase stabiliser-free production of hydrogen peroxide using supported gold-palladium catalysts. Chemical Science (10.1039/C6SC01332E)
- Angeloudis, A. et al. 2016. Numerical model simulations for optimisation of tidal lagoon schemes. Applied Energy 165 , pp.522-536. (10.1016/j.apenergy.2015.12.079)
- Angeloudis, A. et al. 2016. Contact tank design impact on process performance. Environmental Modeling & Assessment 21 (5), pp.563-576. (10.1007/s10666-016-9502-x)
- Artemiou, A. and Dong, Y. 2016. Sufficient dimension reduction via principal Lq support vector machine. Electronic Journal of Statistics 10 (1), pp.783-805. (10.1214/154957804100000000)
- Bennett, S. D. et al., 2016. Scandium complexes bearing bis(oxazolinylphenyl)amide ligands: an analysis of their reactivity, solution-state structures and photophysical properties. European Journal of Inorganic Chemistry 2016 (18), pp.2932-2941. (10.1002/ejic.201600223)
- Bray, S. , Ahmadian, R. and Falconer, R. A. 2016. Impact of representation of hydraulic structures in modelling a Severn barrage. Computers & Geosciences 89 , pp.96-106. (10.1016/j.cageo.2016.01.010)
- Cerutti, F. , Vallati, M. and Giacomin, M. 2016. On the effectiveness of automated configuration in abstract argumentation reasoning. Presented at: The COMMA 2016: 6th International Conference on Computational Models of Argument Potsdam, Germany 12-16 September 2016.
- Dementiev, A. et al., 2016. The pesticidal Cry6Aa toxin from Bacillus thuringiensis is structurally similar to HlyE-family alpha pore-forming toxins. BMC Biology 14 (71)(10.1186/s12915-016-0295-9)
- Dimitriadis, S. et al. 2016. Mnemonic strategy training of the elderly at risk for dementia enhances integration of information processing via cross-frequency coupling. Alzheimer's & Dementia: Translational Research & Clinical Interventions 2 (4), pp.241-249. (10.1016/j.trci.2016.08.004)
- Du, J. J. et al., 2016. An analysis of the experimental and theoretical charge density distributions of the piroxicam-saccharin co-crystal and its constituents. RSC Advances 6 (85), pp.81578-81590. (10.1039/C6RA10411H)
- Goury, O. et al. 2016. Automatised selection of load paths to construct reduced-order models in computational damage micromechanics: from dissipation-driven random selection to Bayesian optimization. Computational Mechanics 58 , pp.213-234. (10.1007/s00466-016-1290-2)
- Grundy, D. J. et al., 2016. Mechanism of germacradien-4-ol synthase controlled water capture. Biochemistry 55 (14), pp.2112-2121. (10.1021/acs.biochem.6b00115)
- Guan, S. et al. 2016. Structure sensitivity in Catalytic Hydrogenation at Platinum Surfaces Measured by Shell-Isolated Nanoparticle Enhanced Raman Spectroscopy (SHINERS). ACS Catalysis 6 , pp.1822-1832. (10.1021/acscatal.5b02872)
- Harries, T. et al., 2016. Physical testing of performance characteristics of a novel drag-driven vertical axis tidal stream turbine; with comparisons to a conventional Savonius. International Journal of Marine Energy 14 , pp.215-228. (10.1016/j.ijome.2016.01.008)
- Hernandez-Tamargo, C. E. , Roldan Martinez, A. and De Leeuw, N. H. 2016. DFT modeling of the adsorption of trimethylphosphine oxide at the internal and external surfaces of zeolite MFI. Journal of Physical Chemistry C 120 (34), pp.19097-19106. (10.1021/acs.jpcc.6b03448)
- Hoang, K. C. , Kerfriden, P. and Bordas, S. P. A. 2016. A fast, certified and 'tuning free' two-field reduced basis method for the metamodelling of affinely-parametrised elasticity problems. Computer Methods in Applied Mechanics and Engineering 298 , pp.121-158. (10.1016/j.cma.2015.08.016)
- Husa, S. et al., 2016. Frequency-domain gravitational waves from nonprecessing black-hole binaries. I. New numerical waveforms and anatomy of the signal. Physical Review D 93 (4) 44006. (10.1103/PhysRevD.93.044006)
- Jameel, S. and Schockaert, S. 2016. D-GloVe: A feasible least squares model for estimating word embedding densities. Presented at: 26th International Conference on Computational Linguistics Osaka, Japan 11-16 December 2016.
- Jones, D. et al. 2016. The conversion of levulinic acid into ?-valerolactone using Cu?ZrO2catalysts. Catalysis Science & Technology 6 (15), pp.6022-6030. (10.1039/C6CY00382F)
- Khan, S. et al., 2016. Frequency-domain gravitational waves from nonprecessing black-hole binaries. II. A phenomenological model for the advanced detector era. Physical Review D 93 (4) 44007. (10.1103/PhysRevD.93.044007)
- Knight, V. A. et al. 2016. An open framework for the reproducible study of the iterated prisoner's dilemma. Journal of Open Research Software 4 (1) e35. (10.5334/jors.125)
- Kvocka, D. , Falconer, R. A. and Bray, M. 2016. Flood hazard assessment for extreme flood events. Natural Hazards 84 (3), pp.1569-1599. (10.1007/s11069-016-2501-z)
- Le, V. , Meenagh, D. and Minford, A. 2016. Monetarism rides again? US monetary policy in a world of quantitative easing. Journal of International Financial Markets, Institutions and Money 44 , pp.85-102. (10.1016/j.intfin.2016.04.011)
- Le, V. P. M. et al. 2016. Testing macro models by indirect inference: a survey for users. Open Economies Review 27 (1), pp.1-38. (10.1007/s11079-015-9377-5)
- Lian, H. , Kerfriden, P. and Bordas, S. P. A. 2016. Implementation of regularized isogeometric boundary element methods for gradient-based shape optimization in two-dimensional linear elasticity. International Journal for Numerical Methods in Engineering 106 (12), pp.972-1017. (10.1002/nme.5149)
- Lomax, O. , Whitworth, A. P. and Hubber, D. A. 2016. The role of discs in the collapse and fragmentation of prestellar cores. Publications of the Astronomical Society of Australia 33 e004. (10.1017/pasa.2015.55)
- Lowe, J. A. et al., 2016. Alkyl chain functionalised, cyclometalated platinum(II) complexes: syntheses, luminescence properties and X-ray crystal structure. Journal of Organometallic Chemistry 805 , pp.87-93. (10.1016/j.jorganchem.2016.01.015)
- Macleod, D. , Harry, I. W. and Fairhurst, S. 2016. Fully-coherent all-sky search for gravitational-waves from compact binary coalescences. Physical Review D 93 (6) 64004. (10.1103/PhysRevD.93.064004)
- Mancardi, G. , Terranova, U. and de Leeuw, N. 2016. Calcium phosphate prenucleation complexes in water by means of ab initio molecular dynamics simulations. Crystal Growth & Design 16 (6), pp.3353-3358. (10.1021/acs.cgd.6b00327)
- Mauguière, F. A. L. et al., 2016. Phase space barriers and dividing surfaces in the absence of critical points of the potential energy: Application to roaming in ozone. Journal of Chemical Physics 144 (5) 54107. (10.1063/1.4940798)
- Mohamed, S. and Abdelmoty, A. 2016. Computing similarity between users on location-based social networks. International Journal on Advances in Intelligent Systems 9 (3&4), pp.542-553.
- Nash, A. et al., 2016. Computational study of glucosepane-water and hydrogen bond formation: an electron topology and orbital analysis. Journal of Biomolecular Structure and Dynamics 35 (5), pp.1127-1137. (10.1080/07391102.2016.1172026)
- Patrick, M. 2016. Testing macro models for policy use - An insurrection in applied modelling. The Manchester School 84 (S1), pp.42-55. (10.1111/manc.12164)
- Ravera, M. et al., 2016. Antiproliferative activity of a series of cisplatin-based Pt(IV)-acetylamido/carboxylato prodrugs. Dalton Transactions 45 , pp.5300-5309. (10.1039/C5DT04905A)
- Richards, A. et al. 2016. Exome arrays capture polygenic rare variant contributions to schizophrenia. Human Molecular Genetics 25 (5), pp.1001-1007. (10.1093/hmg/ddv620)
- Roldan Martinez, A. and de Leeuw, N. 2016. Catalytic water dissociation by greigite Fe3S4surfaces: density functional theory study. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 472 (2188) 20160080. (10.1098/rspa.2016.0080)
- Roldan Martinez, A. and de Leeuw, N. H. 2016. Methanol formation from CO2 catalyzed by Fe3S4{111}: formate versus hydrocarboxyl pathways. Faraday Discussions 188 , pp.161-180. (10.1039/C5FD00186B)
- Rowlatt, C. F. and Phillips, T. N. 2016. A spectral element formulation of the immersed boundary method for Newtonian fluids. Computer Methods in Applied Mechanics and Engineering 298 , pp.29-57. (10.1016/j.cma.2015.08.010)
- Ruiz Hernandez, S. , Ainsworth, R. I. and de Leeuw, N. 2016. Molecular dynamics simulations of bio-active phosphate-based glass surfaces. Journal of Non-Crystalline Solids 451 , pp.131-137. (10.1016/j.jnoncrysol.2016.06.004)
- Santos Carballal, D. , Roldan Martinez, A. and de Leeuw, N. 2016. Early oxidation processes on the Greigite Fe₃S₄(001) surface by water: A density functional theory study. The Journal of Physical Chemistry C 120 (16), pp.8616-8629. (10.1021/acs.jpcc.6b00216)
- Selli, D. et al., 2016. Hierarchical thermoelectrics: crystal grain boundaries as scalable phonon scatterers. Nanoscale 8 (6), pp.3729-3728. (10.1039/C5NR05279C)
- Springer, S. et al., 2016. A zeolitic imidazolate framework with conformational variety: Conformational polymorphs versus frameworks with static conformational disorder. Crystengcomm 18 (14), pp.2477-2489. (10.1039/C6CE00312E)
- Stacey, O. J. et al., 2016. Chromophore-labelled, luminescent platinum complexes: syntheses, structures, and spectroscopic properties. Dalton Transactions 45 , pp.10297-10307. (10.1039/C6DT01335J)
- Stacey, O. J. et al., 2016. Near-IR luminescent lanthanide complexes with 1,8-diaminoanthraquinone-based chromophoric ligands. Dalton Transactions 45 (15), pp.6674-6681. (10.1039/C5DT04351D)
- Tansey, K. E. et al. 2016. Common alleles contribute to schizophrenia in CNV carriers. Molecular Psychiatry 21 (8), pp.1085-1089. (10.1038/mp.2015.143)
- Turner, M. , Platts, J. A. and Deeth, R. J. 2016. Modeling of platinum-aryl interaction with amyloid-β peptide. Journal of Chemical Theory and Computation 12 (3), pp.1385-1392. (10.1021/acs.jctc.5b01045)
- Van Heck, H. et al. 2016. Global scale modeling of melting and isotopic evolution of Earth's mantle. Geoscientific Model Development Discussions 8 (11), pp.9553-9587. (10.5194/gmdd-8-9553-2015)
- Van Heck, H. et al. 2016. Global-scale modelling of melting and isotopic evolution of Earth's mantle: melting modules for TERRA. Geoscientific Model Development 9 (4), pp.1399-1411. (10.5194/gmd-9-1399-2016)
- Watts, A. E. et al., 2016. Combining the advantages of powder X-ray diffraction and NMR crystallography in structure determination of the pharmaceutical material cimetidine hydrochloride. Crystal Growth and Design 16 (4), pp.1798-1804. (10.1021/acs.cgd.6b00016)
- Williams, P. A. et al. 2016. Understanding the solid-state hydration behavior of a common amino acid: identification, structural characterization, and hydration/dehydration processes of new hydrate phases of l-lysine. Journal of Physical Chemistry C 120 (17), pp.9385-9392. (10.1021/acs.jpcc.5b12420)
- Xiao, H. et al. 2016. A study on reduced chemical mechanisms of ammonia/methane combustion under gas turbine conditions. Energy & Fuels 30 (10), pp.8701-8710. (10.1021/acs.energyfuels.6b01556)
- Ye, J. et al., 2016. Explicit detection of the mechanism of platinum nanoparticle shape control by polyvinylpyrrolidone. Journal of Physical Chemistry C 120 (14), pp.7532-7542. (10.1021/acs.jpcc.5b10910)
- Zeinalipour-Yazdil, C. D. et al., 2016. CO adsorption over Pd nanoparticles: A general framework for IR simulations on nanoparticles. Surface Science 646 , pp.210-220. (10.1016/j.susc.2015.07.014)
Publications from previous years are available in our institutional repository.