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:
- Aïssaoui, L. , Knowles, P. J. and Bouledroua, M. 2020. The role of spin-orbit effects in the mobility of N+ ions moving in a helium gas at low temperature. European Physical Journal D 74 155. (10.1140/epjd/e2020-10138-0)
- Alshammari, N. and Platts, J. A. 2020. Theoretical study of copper binding to GHK peptide. Computational Biology and Chemistry 86 107265. (10.1016/j.compbiolchem.2020.107265)
- Baviskar, P. K. et al., 2020. ZnO/CuSCN nano-heterostructure as a highly efficient field emitter: a combined experimental and theoretical investigation. ACS Omega 5 (12), pp.6715-6724. (10.1021/acsomega.0c00006)
- Botchway, C. H. et al. 2020. Influence of topology and brønsted acid site presence on methanol diffusion in zeolites beta and MFI. Catalysts 10 (11) 1342. (10.3390/catal10111342)
- Bowen, B. J. et al. 2020. Switching protein metalloporphyrin binding specificity by design from iron to fluorogenic zinc. Chemical Communications 56 (31), pp.4308-4311. (10.1039/D0CC00596G)
- Brekalo, I. et al., 2020. Manometric real-time studies of the mechanochemical synthesis of zeolitic imidazolate frameworks. Chemical Science 11 (8)(10.1039/C9SC05514B)
- Campisi, S. et al., 2020. DFT-assisted spectroscopic studies on the coordination of small ligands to palladium: from isolated ions to nanoparticles. Journal of Physical Chemistry C 124 (8), pp.4781-4790. (10.1021/acs.jpcc.9b09791)
- Catlow, C. R. A. 2020. Computational modelling as a tool in structural science. IUCrJ 7 (5), pp.778-779. (10.1107/S2052252520011793)
- Catlow, C. R. A. , Wells, P. and Gianolio, D. 2020. Synchrotron radiation techniques in catalytic science. Physical Chemistry Chemical Physics 22 (34), pp.18745-18746. (10.1039/D0CP90186E)
- Ching, C. R. et al., 2020. Mapping subcortical brain alterations in 22q11.2 deletion syndrome: effects of seletion size and convergence with idiopathic neuropsychiatric illness. American Journal of Psychiatry 177 (7), pp.589-600. (10.1176/appi.ajp.2019.19060583)
- Delarmelina, M. , Quesne, M. G. and Catlow, C. R. A. 2020. Modelling the bulk properties of ambient pressure polymorphs of zirconia. Physical Chemistry Chemical Physics 22 (12), pp.6660-6676. (10.1039/D0CP00032A)
- Dosso, J. et al. 2020. Boron-nitrogen-doped nanographenes: a synthetic tale from borazine precursors. Chemistry - A European Journal 26 (29), pp.6608-6621. (10.1002/chem.201905794)
- Douthwaite, M. et al. 2020. Glycerol selective oxidation to lactic acid over AuPt nanoparticles; enhancing reaction selectivity and understanding by support modification. ChemCatChem 12 (11), pp.3097-3107. (10.1002/cctc.202000026)
- Dresselhaus, T. et al., 2020. Coupling electrons and vibrations in molecular quantum chemistry. The Journal of Chemical Physics 153 (21) 214114. (10.1063/5.0032900)
- Dzade, N. Y. 2020. First-principles insights into the interface chemistry between 4-Aminothiophenol and Zinc Phosphide (Zn3P2) nanoparticles. ACS Omega 5 (2)(10.1021/acsomega.9b02736)
- Dzade, N. Y. 2020. Unravelling the early oxidation mechanism of zinc phosphide (Zn3P2) surfaces by adsorbed oxygen and water: a first-principles DFT-D3 investigation. Physical Chemistry Chemical Physics 22 (3)(10.1039/C9CP03902C)
- Ellis, N. et al., 2020. Genetic risk underlying psychiatric and cognitive symptoms in Huntington’s Disease. Biological Psychiatry 87 (9), pp.857-865. (10.1016/j.biopsych.2019.12.010)
- Eya, H. I. , Ntsoenzok, E. and Dzade, N. Y. 2020. First-principles investigation of the structural, elastic, electronic, and optical properties of α– and β–SrZrS3: implications for photovoltaic applications. Materials 13 (4) 978. (10.3390/ma13040978)
- Fang, K. et al., 2020. Development and validation of a two-layer Boussinesq model for simulating free surface waves generated by bottom motion. Applied Ocean Research 94 101977. (10.1016/j.apor.2019.101977)
- Farkas, B. , Terranova, U. and de Leeuw, N. H. 2020. Binding modes of carboxylic acids on cobalt nanoparticles. Physical Chemistry Chemical Physics 22 (3)(10.1039/C9CP04485J)
- Gadsbøll, K. et al., 2020. Current use of noninvasive prenatal testing in Europe, Australia and the USA: A graphical presentation. Acta Obstetricia et Gynecologica Scandinavica 99 (6), pp.722-730. (10.1111/aogs.13841)
- Hall, L. S. et al. 2020. A transcriptome-wide association study implicates specific pre- and post-synaptic abnormalities in schizophrenia. Human Molecular Genetics 29 (1), pp.159-167. (10.1093/hmg/ddz253)
- Hardacre, C. et al., 2020. Synchrotron radiation and catalytic science. Synchrotron Radiation News 33 (1), pp.10-14. (10.1080/08940886.2020.1701368)
- Higham, M. D. et al. 2020. Morphology of Cu clusters supported on reconstructed polar ZnO (0001) and (000[1]) surfaces†. Journal of Materials Chemistry A: materials for energy and sustainability 8 (43), pp.22840-22857. (10.1039/D0TA08351H)
- Kamble, M. M. et al., 2020. Optical, structural and morphological study of CdS nanoparticles: Role of sulphur source. Nanomaterials and Energy 9 (1)(10.1680/jnaen.19.00041)
- Kreplin, D. A. , Knowles, P. J. and Werner, H. 2020. MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules. The Journal of Chemical Physics 152 (7) 74102. (10.1063/1.5142241)
- Le, V. P. M. , Meenagh, D. and Minford, P. 2020. News and why it is not shocking: the role of micro-foundations. Journal of International Financial Markets, Institutions and Money 66 101199. (10.1016/j.intfin.2020.101199)
- Legge, S. E. et al. 2020. The Duffy-null genotype and risk of infection. Human Molecular Genetics 29 (20), pp.3341-3349. (10.1093/hmg/ddaa208)
- Li, Z. et al., 2020. The HASHTAG project I. A survey of CO(3–2) emission from the star forming disc of M31. Monthly Notices of the Royal Astronomical Society 492 (1), pp.195-290. (10.1093/mnras/stz3409)
- Lu, X. et al. 2020. Mechanistic study of hydrazine decomposition on Ir(111). Physical Chemistry Chemical Physics 22 (7), pp.3883-3896. (10.1039/C9CP06525C)
- Mandlik, N. T. et al., 2020. Thermoluminescence, photoluminescence and optically stimulated luminescence characteristics of CaSO4:Eu phosphor: experimental and density functional theory (DFT) investigations. Journal of Luminescence 221 117051. (10.1016/j.jlumin.2020.117051)
- Mandlik, N. T. et al., 2020. Characteristics of K2Ca2(SO4)3:Eu TLD nanophosphor for its applications in electron and gamma rays dosimetry. Optical Materials 109 110272. (10.1016/j.optmat.2020.110272)
- Matam, S. K. et al. 2020. Methanol loading dependent methoxylation in zeolite H-ZSM-5. Chemical Science 11 (26), pp.6805-6814. (10.1039/D0SC01924K)
- Meenakshisundaram, S. et al. 2020. Role of the support in gold-containing nanoparticles as heterogeneous catalysts. Chemical Reviews 120 (8), pp.3890-3938. (10.1021/acs.chemrev.9b00662)
- Minford, L. and Meenagh, D. 2020. Supply-side policy and economic growth: A case study of the UK. Open Economies Review 31 , pp.-. (10.1007/s11079-019-09536-8)
- Minova, I. B. et al., 2020. Effects of crystal size on methanol to hydrocarbon conversion over single crystals of ZSM-5 studied by synchrotron infrared microspectroscopy. Physical Chemistry Chemical Physics 22 (34), pp.18849-18859. (10.1039/D0CP00704H)
- Mordovina, U. et al., 2020. Polaritonic coupled-cluster theory. Physical Review Research 2 (2) 23262. (10.1103/PhysRevResearch.2.023262)
- Mutter, S. T. et al. 2020. Molecular dynamics simulations of copper binding to amyloid-β Glu22 mutants. Heliyon 6 (1) e03071. (10.1016/j.heliyon.2019.e03071)
- Nastase, S. A. F. et al. 2020. Mechanistic insight into the framework methylation of H-ZSM-5 for varying methanol loading and Si/Al ratio using first principles molecular dynamics simulations. ACS Catalysis 10 , pp.8904-8915. (10.1021/acscatal.0c01454)
- O'Malley, A. J. et al. 2020. Modelling metal centres, acid sites and reaction mechanisms in microporous catalysts. Faraday Discussions 188 , pp.235-255. (10.1039/C6FD00010J)
- Oberkofler, J. et al. 2020. Exploring the reactivity and biological effects of heteroleptic N-Heterocyclic carbene gold(I)-Alkynyl complexes. European Journal of Inorganic Chemistry 2020 (11-12), pp.1040-1051. (10.1002/ejic.201901043)
- Odeke, B. A. et al., 2020. Electronic structure and surface properties of copper thiocyanate: a promising hole transport material for organic photovoltaic cells. Materials 13 (24) 5765. (10.3390/ma13245765)
- Oropeza, F. E. et al., 2020. Electronic structure and interface energetics of CuBi2O4 photoelectrodes. Journal of Physical Chemistry C 124 (41), pp.22416-22425. (10.1021/acs.jpcc.0c08455)
- Ouaray, Z. et al. 2020. Building better enzymes: molecular basis of improved non-natural nucleobase incorporation by an evolved DNA polymerase. Protein Science 29 (2)(10.1002/pro.3762)
- Platts, J. A. 2020. Quantum chemical molecular dynamics and metadynamics simulation of aluminium binding to amyloid-β and related peptides. Royal Society Open Science 7 (2), pp.-. 191562. (10.1098/rsos.191562)
- Platts, J. A. and Baker, R. J. 2020. A computational investigation of orbital overlap versus energy degeneracy covalency in [UE2]2+ (E = O, S, Se, Te) complexes. Dalton Transactions 49 (4)(10.1039/C9DT04484A)
- Porter, K. et al., 2020. Flume testing of passively adaptive composite tidal turbine blades under combined wave and current loading. Journal of Fluids and Structures 93 102825. (10.1016/j.jfluidstructs.2019.102825)
- Pudkon, W. et al., 2020. Enhanced visible-light-driven photocatalytic H2 production and Cr(vi) reduction of a ZnIn2S4/MoS2 heterojunction synthesized by the biomolecule-assisted microwave heating method. Catalysis Science and Technology 10 (9), pp.2838-2854. (10.1039/D0CY00234H)
- Richards, A. et al. 2020. The relationship between polygenic risk scores and cognition in schizophrenia. Schizophrenia Bulletin 46 (2), pp.-. (10.1093/schbul/sbz061)
- Rondiya, S. R. et al. 2020. Enhanced field emission properties of Au/SnSe nano-heterostructure: a combined experimental and theoretical investigation. Scientific Reports 10 2358. (10.1038/s41598-020-58840-8)
- Rondiya, S. R. et al. 2020. Experimental and theoretical study into interface structure and band alignment of the Cu2Zn1–xCdxSnS4 heterointerface for photovoltaic applications. ACS Applied Energy Materials 3 (6), pp.5153-5162. (10.1021/acsaem.9b02314)
- Rondiya, S. R. et al. 2020. Uncovering the origin of enhanced field emission properties of rGO–MnO2 heterostructures: a synergistic experimental and computational investigation. RSC Advances 10 (43), pp.25988-25998. (10.1039/D0RA03360J)
- Salinas, P. et al., 2020. Vanishing artificial diffusion as a mechanism to accelerate convergence for multiphase porous media flow. Computer Methods in Applied Mechanics and Engineering 359 112535. (10.1016/j.cma.2019.07.004)
- Scott, F. et al., 2020. Development of 2-(4-pyridyl)-benzimidazoles as PKN2 chemical tools to probe cancer. Bioorganic and Medicinal Chemistry Letters 30 (8) 127040. (10.1016/j.bmcl.2020.127040)
- Sharma, G. et al. 2020. Computational design of an intramolecular frustrated Lewis pair catalyst for enantioselective hydrogenation. Journal of Theoretical and Computational Chemistry 19 2. (10.1142/S0219633620500091)
- Sibaev, M. et al. 2020. Molecular second-quantized Hamiltonian: electron correlation and non-adiabatic coupling treated on an equal footing. The Journal of Chemical Physics 153 (12) 124102. (10.1063/5.0018930)
- Smallman, L. , Underwood, W. and Artemiou, A. 2020. Simple Poisson PCA: An algorithm for (sparse) feature extraction with simultaneous dimension determination. Computational Statistics 35 , pp.559-577. (10.1007/s00180-019-00903-0)
- Smith, R. J. et al., 2020. The Cloud Factory I: Generating resolved filamentary molecular clouds from galactic-scale forces. Monthly Notices of the Royal Astronomical Society 492 (2), pp.1594-1613. (10.1093/mnras/stz3328)
- Spiller, O. B. et al. 2020. Mycoplasma genitalium prevalence in Welsh sexual health patients: low antimicrobial resistance markers and no association of symptoms to bacterial load. Microbial Pathogenesis 139 103872. (10.1016/j.micpath.2019.103872)
- Stonelake, T. M. et al. 2020. Spectroscopic and theoretical investigation of color tuning in deep-red luminescent iridium(III) complexes. Inorganic Chemistry 59 (4)(10.1021/acs.inorgchem.9b02991)
- Thomas, S. K. et al. 2020. Site-specific protein photochemical covalent attachment to carbon nanotube side walls and its electronic impact on single molecule function. Bioconjugate Chemistry 31 (3), pp.584-594. (10.1021/acs.bioconjchem.9b00719)
- Ward, J. et al., 2020. The genomic basis of mood instability: identification of 46 loci in 363,705 UK Biobank participants, genetic correlation with psychiatric disorders, and association with gene expression and function. Molecular Psychiatry 25 , pp.3091-3099. (10.1038/s41380-019-0439-8)
- Werner, H. et al., 2020. The Molpro quantum chemistry package. The Journal of Chemical Physics 152 (14) 144107. (10.1063/5.0005081)
- Wollenberg, K. M. J. et al., 2020. Formation sites of Population III star formation: The effects of different levels of rotation and turbulence on the fragmentation behavior of primordial gas. Monthly Notices of the Royal Astronomical Society 494 (2), pp.1871-1893. (10.1093/mnras/staa289/5721520)
- Woodley, S. M. , Day, G. M. and Catlow, R. 2020. Structure prediction of crystals, surfaces and nanoparticles. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 378 (2186) 20190600. (10.1098/rsta.2019.0600)
- Wu, L. et al., 2020. Cu electrodeposition on nanostructured MoS2 and WS2 and implications for HER active site determination. Journal of The Electrochemical Society 167 (11) 116517. (10.1149/1945-7111/aba5d8)
- Xie, B. et al., 2020. Synergistic ultraviolet and visible light photo-activation enables intensified low-temperature methanol synthesis over copper/zinc oxide/alumina. Nature Communications 11 1615. (10.1038/s41467-020-15445-z)
- Xie, Z. et al. 2020. A control volume finite element method for three-dimensional three-phase flows. International Journal for Numerical Methods in Fluids 92 (7), pp.765-784. (10.1002/fld.4805)
- Yan, S. et al., 2020. CCP-WSI Blind Test using qaleFOAM with an improved passive wave absorber. International Journal of Offshore and Polar Engineering 30 (1), pp.43-52. (10.17736/ijope.2020.jc781)
- Yan, Y. et al. 2020. Polymorphism in a multicomponent crystal system of trimesic acid and t-butylamine. Crystal Growth and Design 20 (9), pp.5736-5744. (10.1021/acs.cgd.0c00163)
- Yang, Q. E. et al. 2020. Compensatory mutations modulate the competitiveness and dynamics of plasmid-mediated colistin resistance in Escherichia coli clones. ISME Journal 14 , pp.861-865. (10.1038/s41396-019-0578-6)
- Yashwanth, H. et al., 2020. Enhanced photocatalytic activity of N, P, co-doped carbon quantum dots: an insight from experimental and computational approach. Vacuum 180 109589. (10.1016/j.vacuum.2020.109589)
- Živković, A. and de Leeuw, N. H. 2020. Exploring the formation of intrinsic p -type and n -type defects in CuO. Physical Review Materials 4 (7) 74606. (10.1103/PhysRevMaterials.4.074606)
Publications from previous years are available in our institutional repository.