Advanced research computing

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:

Abbott, B. P. et al., 2019. Low-latency gravitational-wave alerts for multimessenger astronomy during the second advanced LIGO and virgo observing run. Astrophysical Journal 875 (2), pp.161. 161. (10.3847/1538-4357/ab0e8f)
Abbott, B. P. et al., 2019. Search for transient gravitational-wave signals associated with magnetar bursts during advanced LIGO's second observing run. Astrophysical Journal 874 (2), pp.163. 163. (10.3847/1538-4357/ab0e15)
Abbott, B. P. et al., 2019. Searches for Continuous Gravitational Waves from 15 Supernova Remnants and Fomalhaut b with Advanced LIGO. Astrophysical Journal 875 (2), pp.122. 122. (10.3847/1538-4357/ab113b)
Abbott, B. P. et al., 2019. Searches for Gravitational Waves from Known Pulsars at Two Harmonics in 2015?2017 LIGO Data. Astrophysical Journal 879 (1), pp.10. 10. (10.3847/1538-4357/ab20cb)
Abbott, B. et al., 2019. All-sky search for short gravitational-wave bursts in the second Advanced LIGO and Advanced Virgo run. Physical Review D 100 (2), pp.-. 24017. (10.1103/PhysRevD.100.024017)
Abbott, B. et al., 2019. Narrow-band search for gravitational waves from known pulsars using the second LIGO observing run. Physical Review D 99 (12), pp.-. 122002. (10.1103/PhysRevD.99.122002)
Abbott, B. et al., 2019. Constraining the p-Mode-g-Mode tidal instability with GW170817. Physical Review Letters 122 (6), pp.-. 61104. (10.1103/PhysRevLett.122.061104)
Abbott, B. et al., 2019. Tests of general relativity with GW170817. Physical Review Letters 123 , pp.-. 11102. (10.1103/PhysRevLett.123.011102)
Adams, R. et al. 2019. A novel pathway for efficient characterisation of additively manufactured thermoplastic elastomers. Materials and Design 180 107917. (10.1016/j.matdes.2019.107917)
Ahmed, A. 2019. Conceptualising Mosque diversity. Journal of Muslims in Europe 8 (2), pp.138-158. (10.1163/22117954-12341390)
Al-Kharusi, I. and Walker, D. W. 2019. Locality properties of 3D data orderings with application to parallel molecular dynamics simulations. International Journal of High Performance Computing Applications 33 (5), pp.998-1018. (10.1177/1094342019846282)
Allen-Redpath, K. et al. 2019. Phospholipid membranes drive abdominal aortic aneurysm development through stimulating coagulation factor activity. Proceedings of the National Academy of Sciences 116 (16), pp.8038-8047. (10.1073/pnas.1814409116)
Artemiou, A. 2019. Using adaptively weighted large margin classifiers for robust sufficient dimension reduction. Statistics 53 (5), pp.1037-1051. (10.1080/02331888.2019.1636050)
Bade, B. R. et al., 2019. Investigation of growth mechanism for highly oriented TiO2 nanorods: the role of reaction time and annealing temperature. SN Applied Sciences 1 (9) 1073. (10.1007/s42452-019-0978-2)
Baker, E. et al. 2019. Gene-based analysis in HRC imputed genome wide association data identifies three novel genes for Alzheimer’s disease. PLoS ONE 14 (7), pp.-. e0218111. (10.1371/journal.pone.0218111)
Ballard, A. et al. 2019. The problem of racemization in drug discovery and tools to predict it. Expert Opinion on Drug Discovery 14 (6), pp.527-539. (10.1080/17460441.2019.1588881)
Ballard, A. et al. 2019. Racemisation in chemistry and biology. Chemistry - A European Journal (10.1002/chem.201903917)
Beall, A. , Fagereng, A. and Ellis, S. 2019. Strength of strained two-phase mixtures: Application to rapid creep and stress amplification in subduction zone mélange. Geophysical Research Letters 46 (1), pp.169-178. (10.1029/2018GL081252)
Bleil De Souza, C. , Fayzullaev, F. and Dunichkin, I. 2019. Influence of planning decisions on the local climate of residential building of the Krasnodar region and the Primorsk region (in Russian). Vestnik MGSU 14 (8), pp.954-966. (10.22227/1997-0935.2019.8.954-966)
Botha, L. M. et al., 2019. Mixing thermodynamics and electronic structure of the Pt1−xNix (0 ≤ x ≤ 1) bimetallic alloy. RSC Advances 9 (30), pp.16948-16954. (10.1039/C9RA02320H)
Brook, A. C. et al. 2019. Neutrophil-derived miR-223 as local biomarker of bacterial peritonitis. Scientific Reports 9 (1), pp.-. 10136. (10.1038/s41598-019-46585-y)
Burton, R. J. et al. 2019. Using artificial intelligence to reduce diagnostic workload without compromising detection of urinary tract infections. BMC Medical Informatics and Decision Making 19 (1) 171. (10.1186/s12911-019-0878-9)
Castaneda, V. and Valera-Medina, A. 2019. Coanda flames for development of flat burners. Energy Procedia 158 , pp.1885-1890. (10.1016/j.egypro.2019.01.436)
Chen, Q. et al., 2019. Further improvement in a criterion for human stability in floodwaters. Journal of Flood Risk Management 12 (3), pp.-. e12486. (10.1111/jfr3.12486)
Chen, Y. et al., 2019. Joint probability analysis of extreme wave heights and surges along China's coasts. Ocean Engineering 177 , pp.97-107. (10.1016/j.oceaneng.2018.12.010)
Cleal, K. et al. 2019. Chromothripsis during telomere crisis is independent of NHEJ and consistent with a replicative origin. Genome Research 29 (5), pp.737-749. (10.1101/gr.240705.118)
Clifton, N. E. et al. 2019. Dynamic expression of genes associated with schizophrenia and bipolar disorder across development. Translational Psychiatry 9 , pp.-. 74. (10.1038/s41398-019-0405-x)
Cooper, B. et al., 2019. Quantemol Electron Collisions (QEC): An enhanced expert system for performing electron molecule collision calculations using the R-matrix method. Atoms 7 (4) 97. (10.3390/atoms7040097)
Coz, N. , Ahmadian, R. and Falconer, R. A. 2019. Implementation of a full momentum conservative approach in modelling flow through tidal structures. Water 11 (9) 1917. (10.3390/w11091917)
Craco, L. , Carara, S. S. and Leoni, S. 2019. Electronic structure of BiFeO3 in the presence of strong electronic correlations. Physical Review B 99 (4), pp.-. 45112. (10.1103/PhysRevB.99.045112)
Dann, E. K. et al., 2019. Structural selectivity of supported Pd nanoparticles for catalytic NH3 oxidation resolved using combined operando spectroscopy. Nature Catalysis 2 , pp.157-163. (10.1038/s41929-018-0213-3)
Ellis, N. et al., 2019. Genetic risk underlying psychiatric and cognitive symptoms in Huntington’s Disease. Biological Psychiatry (10.1016/j.biopsych.2019.12.010)
Escott-Price, V. et al. 2019. Genetic liability to schizophrenia is negatively associated with educational attainment in UK Biobank. Journal of Molecular Psychiatry , pp.-. (10.1038/s41380-018-0328-6)
Escudero-Monreal, L. et al. 2019. Telomere fusions associate with coding sequence and copy number alterations in CLL. Leukemia , pp.-. (10.1038/s41375-019-0423-y)
Fang, H. et al., 2019. Structural tuning and catalysis of tungsten carbides for the regioselective cleavage of C-O bonds. Journal of Catalysis 369 , pp.283-295. (10.1016/j.jcat.2018.11.020)
Farkas, B. et al. 2019. A DFT+U study of the oxidation of cobalt nanoparticles: Implications for biomedical applications. Materialia 7 , pp.100381. 100381. (10.1016/j.mtla.2019.100381)
Faulkner, C. , Plant, D. F. and de Leeuw, N. H. 2019. Modulation of the gloeobacter violaceus ion channel by fentanyl: a molecular dynamics study. Biochemistry 58 (48), pp.4804-4808. (10.1021/acs.biochem.9b00881)
Gadella, A. A. M. et al., 2019. Identification of clinical and urine biomarkers for uncomplicated urinary tract infection using machine learning algorithms. Scientific Reports 9 (1) 19694. (10.1038/s41598-019-55523-x)
Gambu, T. G. et al., 2019. Thermal properties and segregation behavior of Pt Nanowires modified with Au, Ag, and Pd Atoms: a classical molecular dynamics study. Journal of Physical Chemistry C 123 (33), pp.-. (10.1021/acs.jpcc.9b02730)
Gan, M. et al., 2019. A modified non-stationary tidal harmonic analysis model for the Yangtze estuarine tides. Journal of Atmospheric and Oceanic Technology 36 (4), pp.-. (10.1175/JTECH-D-18-0199.1)
García, T. et al., 2019. The key role of nanocasting in gold-based Fe2 O3 nanocasted catalysts for oxygen activation at the metal-support interface. ChemCatChem 11 (7), pp.1915-1927. (10.1002/cctc.201900210)
Garcia-Meseguer, R. and Carpenter, B. K. 2019. Re-evaluating the transition state for reactions in solution. European Journal of Organic Chemistry 2019 (2-3), pp.254-266. (10.1002/ejoc.201800841)
Greer, A. J. et al., 2019. Investigating the effect of NO on the capture of CO2 using superbase ionic liquids for flue gas applications. ACS Sustainable Chemistry and Engineering 7 (3), pp.3567-3574. (10.1021/acssuschemeng.8b05870)
Gritsenko, O. V. , Wang, J. and Knowles, P. J. 2019. Symmetry dependence and universality of practical algebraic functionals in density-matrix-functional theory. Physical Review A 99 (4), pp.-. 42516. (10.1103/PhysRevA.99.042516)
Hernandez Tamargo, C. et al. 2019. Molecular behaviour of phenol in zeolite Beta catalysts as a function of acid site presence: a quasielastic neutron scattering and molecular dynamics simulation study. Catalysis Science and Technology 9 (23), pp.6700-6713. (10.1039/C9CY01548E)
Hernandez Tamargo, C. , Roldan Martinez, A. and de Leeuw, N. H. 2019. Tautomerization of phenol at the external lewis acid sites of scandium-, iron- and gallium-substituted zeolite MFI. Journal of Physical Chemistry C 123 (13) 7604. (10.1021/acs.jpcc.8b02455)
Hirayama, J. et al., 2019. The effects of dopants on the Cu-ZrO2 catalysed hydrogenation of levulinic acid. Journal of Physical Chemistry C 123 (13), pp.7879-7888. (10.1021/acs.jpcc.8b07108)
Honzawa, T. et al., 2019. Predictions of NO and CO emissions in ammonia/methane/air combustion by LES using a non-adiabatic flamelet generated manifold. Energy 186 , pp.-. 115771. (10.1016/j.energy.2019.07.101)
Hughes, C. E. et al. 2019. Exploiting in-situ solid-state NMR spectroscopy to probe the early stages of hydration of calcium aluminate cement. Solid State Nuclear Magnetic Resonance 99 , pp.-. (10.1016/j.ssnmr.2019.01.003)
Jones, H. J. et al. 2019. Association of genetic risk for rheumatoid arthritis with cognitive and psychiatric phenotypes across childhood and adolescence. JAMA Network Open 2 (6), pp.-. e196118. (10.1001/jamanetworkopen.2019.6118)
Jossou, E. et al., 2019. DFT + U study of the adsorption and dissociation of water on clean, defective, and oxygen-covered U3Si2{001}, {110}, and {111} surfaces. Journal of Physical Chemistry C 123 (32), pp.19453-19467. (10.1021/acs.jpcc.9b03076)
Kim, S. , Pan, S. and Mase, H. 2019. Artificial neural network-based storm surge forecast model: Practical application to Sakai Minato, Japan. Applied Ocean Research 91 101871. (10.1016/j.apor.2019.101871)
King, H. E. et al., 2019. Influence of inorganic solution components on lithium carbonate crystal growth. Crystal Growth and Design 19 (12), pp.6994-7006. (10.1021/acs.cgd.9b00782)
Kishk, S. M. et al. 2019. Synthesis and biological evaluation of novel cYY analogues targeting Mycobacterium tuberculosis CYP121A1. Bioorganic and Medicinal Chemistry 27 (8), pp.-. (10.1016/j.bmc.2019.02.051)
Kreplin, D. A. , Knowles, P. J. and Werner, H. 2019. Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence. Journal of Chemical Physics 150 (19) 194106. (10.1063/1.5094644)
Legge, S. E. et al. 2019. A genome-wide association study in individuals of African ancestry reveals the importance of the Duffy-null genotype in the assessment of clozapine-related neutropenia. Molecular Psychiatry 24 , pp.328-337. (10.1038/s41380-018-0335-7)
Liu, Z. et al., 2019. Circular RNA hsa_circ_001783 regulates breast cancer progression via sponging miR-200c-3p. Cell Death and Disease 10 (2), pp.-. 55. (10.1038/s41419-018-1287-1)
Luckham, S. L. J. et al. 2019. Unravelling the photochemical transformations of chromium(I) 1,3 Bis(diphenylphosphino), [Cr(CO)4(dppp)]+, by EPR spectroscopy. Organometallics 38 (12), pp.-. (10.1021/acs.organomet.9b00226)
Mandal, S. et al. 2019. Photoactive ag(I)-based coordination polymer as a potential semiconductor for photocatalytic water splitting and environmental remediation: Experimental and theoretical approach. Journal of Physical Chemistry C 123 (39), pp.-. (10.1021/acs.jpcc.9b04957)
May, A. et al. 2019. Realisation of a frustrated 3D magnetic nanowire lattice. Communications Physics 2 , pp.-. 13. (10.1038/s42005-018-0104-6)
Menendez Gonzalez, J. et al. 2019. Gata2 as a crucial regulator of stem cells in hematopoiesis and acute myeloid leukemia. Stem Cell Reports 13 (2), pp.-. (10.1016/j.stemcr.2019.07.005)
Menkah, E. S. et al., 2019. Hydrazine adsorption on perfect and defective fcc nickel (100), (110) and (111) surfaces: A dispersion corrected DFT-D2 study. Applied Surface Science 480 , pp.1014-1024. (10.1016/j.apsusc.2019.02.128)
Mitchell, C. et al. 2019. Liquid phase hydrogenation of CO2 to formate using palladium and ruthenium nanoparticles supported on molybdenum carbide. New Journal of Chemistry 43 , pp.13985-13997. (10.1039/C9NJ02114K)
Müller, K. et al., 2019. Interdisciplinary round-robin test on molecular spectroscopy of the U(VI) acetate system. ACS Omega 4 (5), pp.8167-8177. (10.1021/acsomega.9b00164)
Nastase, S. A. et al. 2019. Computational QM/MM investigation of the adsorption of MTH active species in H-Y and H-ZSM-5. Physical Chemistry Chemical Physics 21 (5), pp.2639-2650. (10.1039/C8CP06736H)
Neofytou, A. et al. 2019. Level set topology optimization for design dependent hydrostatic loading using the reproducing kernel particle method. Presented at: International Design Engineering Technical and Computers and Information in Engineering Conference Anaheim, California, USA 18-21 August 2019. INternational Design Engineering Techincal Conference & Computers and Information in Engineering. Vol. 2B.ASME(10.1115/DETC2019-97803)
Nowicka, E. et al. 2019. Benzyl alcohol oxidation with Pd-Zn/TiO2: computational and experimental studies. Science and Technology of Advanced Materials 20 (1), pp.367-378. (10.1080/14686996.2019.1598237)
Nuzzo, S. et al., 2019. Oxidation of uranium(IV) thiocyanate complexes: cation–cation interactions in mixed-valent uranium coordination chains. Dalton Transactions 48 (20), pp.6704-6708. (10.1039/C9DT01005J)
Ordone-Sanchez, S. et al., 2019. Numerical models to predict the performance of tidal stream turbines working under off-design conditions. Ocean Engineering 181 , pp.198-211. (10.1016/j.oceaneng.2019.04.027)
Ordonez-Sanchez, S. et al., 2019. Analysis of a horizontal-axis tidal turbine performance in the presence of regular and irregular waves using two control strategies. Energies 12 (3), pp.-. 367. (10.3390/en12030367)
Ouro, P. et al., 2019. Scalability of an Eulerian-Lagrangian large-eddy simulation solver with hybrid MPI/OpenMP parallelisation. Computers and Fluids 179 , pp.123-136. (10.1016/j.compfluid.2018.10.013)
Ouro, P. et al., 2019. Prediction of the wake behind a horizontal axis tidal turbine using a LES-ALM. In: Ferrer, E. and Montlaur, A. eds. Prediction of the Wake Behind a Horizontal Axis Tidal Turbine Using a LES-ALM. Springer Tracts in Mechanical Engineering , pp.25-35. (10.1007/978-3-030-11887-7_3)
Permyakov, E. A. et al., 2019. Molecular dynamics simulation of aluminum binding to amyloid-β and its effect on peptide structure. PLoS ONE 14 (6), pp.-. e0217992. (10.1371/journal.pone.0217992)
Phillips, K. A. et al. 2019. Dual visible/NIR emission from organometallic iridium(III) complexes. Journal of Organometallic Chemistry 893 , pp.11-20. (10.1016/j.jorganchem.2019.04.019)
Phillips, T. N. , Oldham, D. and Davies, J. H. 2019. Towards global SEM mantle convection simulations on Polyhedral-based grids. Journal of Computational and Applied Mathematics 348 , pp.48-57. (10.1016/j.cam.2018.08.042)
Plotnikov, D. and Guggenheim, J. 2019. Mendelian randomization and the goal of inferring causation from observational studies in the vision sciences. Ophthalmic and Physiological Optics 39 (1), pp.11-25. (10.1111/opo.12596)
Polyak, I. et al. 2019. Ultrafast photoinduced dynamics of 1,3-Cyclohexadiene using XMS-CASPT2 surface hopping. Journal of Chemical Theory and Computation 15 (7), pp.3929-3940. (10.1021/acs.jctc.9b00396)
Polyak, I. et al. 2019. Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression. Journal of Chemical Physics 150 (4), pp.-. 41101. (10.1063/1.5086358)
Postica, V. et al., 2019. Tuning ZnO sensors reactivity towards volatile organic compounds via Ag doping and nanoparticle functionalisation. ACS Applied Materials and Interfaces 11 (34), pp.31452-31466. (10.1021/acsami.9b07275)
Price, M. , Davies, J. and Panton, J. 2019. Controls on the deep water cycle within three-dimensional mantle convection models. Geochemistry, Geophysics, Geosystems 20 (5)(10.1029/2018GC008158)
Ransley, E. et al., 2019. A blind comparative study of focused wave interactions with a fixed FPSO-like structure (CCP-WSI Blind Test Series 1). International Journal of Offshore and Polar Engineering 29 (2), pp.113-127. (10.17736/ijope.2019.jc748)
Rees, E. et al. 2019. Targeted sequencing of 10,198 samples confirms abnormalities in neuronal activity and implicates voltage-gated sodium channels in schizophrenia pathogenesis. Biological Psychiatry 85 (7), pp.554-562. (10.1016/j.biopsych.2018.08.022)
Reeve, D. et al., 2019. A new perspective on meso-scale shoreline dynamics through data-driven analysis. Geomorphology 341 , pp.169-191. (10.1016/j.geomorph.2019.04.033)
Robinson, M. et al. 2019. Mechanical characterisation of additively manufactured elastomeric structures for variable strain rate applications. Additive Manufacturing 27 , pp.-. (10.1016/j.addma.2019.03.022)
Sarma, P. . J. et al., 2019. Hydride pinning pathway in the hydrogenation of CO2 into formic acid on dimeric tin dioxide. ChemPhysChem 20 (5), pp.680-686. (10.1002/cphc.201801194)
Silveri, F. et al. 2019. Hydrogen adsorption on transition metal carbides: a DFT study. Physical Chemistry Chemical Physics 21 (10), pp.5335-5343. (10.1039/C8CP05975F)
Smallman, L. , Underwood, W. and Artemiou, A. 2019. Simple Poisson PCA: An algorithm for (sparse) feature extraction with simultaneous dimension determination. Computational Statistics (10.1007/s00180-019-00903-0)
Soares-Santos, M. et al., 2019. First measurement of the Hubble constant from a dark standard siren using the Dark Energy Survey Galaxies and the LIGO/Virgo binary-black-hole merger GW170814. Astrophysical Journal Letters 876 (1), pp.L7. (10.3847/2041-8213/ab14f1)
Thompson, A. et al. 2019. The protective effect of inflammatory monocytes during systemic C. albicans infection is dependent on collaboration between C-type lectin-like receptors. PLoS Pathogens 15 (6) e1007850. (10.1371/journal.ppat.1007850)
Turner, M. , Mutter, S. and Platts, J. 2019. Molecular dynamics simulation on the effect of transition metal binding to the n-terminal fragment of amyloid-β. Journal of Biomolecular Structure and Dynamics 37 (17), pp.4590-4600. (10.1080/07391102.2018.1555490)
Twohig, J. et al. 2019. Activation of naïve CD4+ T cells re-tunes STAT1 signaling to 1 deliver unique cytokine responses in memory CD4+ T cells. Nature Immunology 20 , pp.-. (10.1038/s41590-019-0350-0)
Tzoupis, H. et al., 2019. Refinement of the gonadotropin releasing hormone receptor I homology model by applying molecular dynamics. Journal of Molecular Graphics and Modelling 89 , pp.147-155. (10.1016/j.jmgm.2019.03.009)
Ungerer, M. et al. 2019. Interaction of H2O with the platinum Pt (001), (011), and (111) surfaces: a density functional theory study with long-range dispersion corrections. Journal of Physical Chemistry C 123 (45), pp.27465-27476. (10.1021/acs.jpcc.9b06136)
Utkin, Y. N. et al., 2019. Novel long-chain neurotoxins from Bungarus candidus distinguish the two binding sites in muscle-type nicotinic acetylcholine receptors. Biochemical Journal 476 (8), pp.1285-1302. (10.1042/BCJ20180909)
Vivian-Griffiths, T. et al. 2019. Predictive modeling of schizophrenia from genomic data: Comparison of polygenic risk score with kernel support vector machines approach. American Journal of Medical Genetics Part B: Neuropsychiatric Genetics 180 (1), pp.80-85. (10.1002/ajmg.b.32705)
Walker, D. W. et al. 2019. Accelerating magnetic induction tomography-based imaging through heterogeneous parallel computing. Concurrency and Computation: Practice and Experience 31 (17) e5265. (10.1002/cpe.5265)
Ward, J. et al., 2019. 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 , pp.-. (10.1038/s41380-019-0439-8)
Watson, H. A. et al. 2019. L-selectin enhanced T cells improve the efficacy of cancer immunotherapy. Frontiers in Immunology 10 , pp.-. 1321. (10.3389/fimmu.2019.01321)
Watson, N. A. I. et al. 2019. An extended computational study of Criegee intermediate - alcohol reactions. Journal of Physical Chemistry A 123 (1), pp.218-229. (10.1021/acs.jpca.8b09349)
Wenzel, M. N. et al. 2019. Insights into the mechanisms of aquaporin-3 inhibition by gold(III) complexes: the importance of non-coordinative adduct formation. Inorganic Chemistry 58 (3), pp.-. (10.1021/acs.inorgchem.8b03233)
Wu, L. et al., 2019. Unraveling the role of lithium in enhancing the hydrogen evolution activity of MoS2: Intercalation versus adsorption. ACS Energy Letters 4 (7), pp.1733-1740. (10.1021/acsenergylett.9b00945)
Wu, L. et al., 2019. The origin of high activity of amorphous MoS2 in the hydrogen evolution reaction. ChemSusChem 12 (19), pp.4383-4389. (10.1002/cssc.201901811)
Wu, L. et al., 2019. Enhancing the electrocatalytic activity of 2H-WS2 for hydrogen evolution via defect engineering. Physical Chemistry Chemical Physics 21 (11), pp.6071-6079. (10.1039/C9CP00722A)
Xue, J. , Ahmadian, R. and Falconer, R. 2019. Optimising the operation of tidal range schemes. Energies 12 (15) 2870. (10.3390/en12152870)
Zachariou, A. et al., 2019. Investigation of ZSM-5 catalysts for dimethylether conversion using inelastic neutron scattering. Applied Catalysis A: General 569 , pp.1-7. (10.1016/j.apcata.2018.10.010)
Zhang, I. Y. et al., 2019. Main-group test set for materials science and engineering with user-friendly graphical tools for error analysis: Systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations. New Journal of Physics 21 , pp.-. 13025. (10.1088/1367-2630/aaf751)
Zhou, Y. et al. 2019. Spatially resolved mapping of phase transitions in liquid-crystalline materials by X-ray birefringence imaging. Chemical Science 10 (10), pp.-. (10.1039/C8SC05285A)
Zhou, Y. et al. 2019. Temperature-dependent structural properties, phase transition behavior, and dynamic properties of a benzene derivative in the solid state. Crystal Growth and Design 19 (4), pp.2155-2162. (10.1021/acs.cgd.8b01775)
Zhu, W. et al. 2019. High-resolution crystal structure of human asparagine synthetase enables analysis of inhibitor binding and selectivity. Communications Biology 2 (1) 345. (10.1038/s42003-019-0587-z)
Živković, A. et al. 2019. First-principles DFT insights into the structural, elastic, and optoelectronic properties of α and β-ZnP2: implications for photovoltaic applications. Journal of Physics: Condensed Matter 31 (26), pp.-. 265501. (10.1088/1361-648X/ab111c)
Živkovic, A. , Roldan Martinez, A. and De Leeuw, N. H. 2019. Density functional theory study explaining the underperformance of copper oxides as photovoltaic absorbers. Physical Review B 99 (3) 35154. (10.1103/PhysRevB.99.035154)

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