High Performance Computing (HPC) Facility

Steven Chapman (Manager)

University of Bath

Facility/equipment: Facility

469 Article
12 Chapter in a published conference proceeding
11 Book chapter
9 Paper
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1 - 50 out of 518 results

2023
A Blueprint for the Stabilisation of Sub-valent Alkaline Earth Complexes
Bowles, A., Liu, Y., Stevens, M., Vitorica-Yrezabal, I., McMullin, C. & Ortu, F., 27 Sept 2023, In: Chemistry - A European Journal. 29, 54, e202301850.
Research output: Contribution to journal › Article › peer-review

Open Access
4 Link opens in a new tab Citations (SciVal)
Controlled Reductive C-C Coupling of Isocyanides Promoted by an Aluminyl Anion
Evans, M. J., Anker, M. D., McMullin, C. L. & Coles, M., 21 Jun 2023, In: Chemical Science. 14, 23, p. 6278-6288 11 p.
Research output: Contribution to journal › Article › peer-review

Open Access
15 Link opens in a new tab Citations (SciVal)
Cooperative Dihydrogen Activation at a Na(I)₂/Mg(I)₂ Ensemble
Liu, H.-Y. D., Neale, S. E., Hill, M. S., Mahon, M. F., McMullin, C. L. & Morrison, B. L., 4 Apr 2023, In: Chemical communications (Cambridge, England). 59, 26, p. 3846-3849 4 p.
Research output: Contribution to journal › Article › peer-review

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19 Link opens in a new tab Citations (SciVal)
Lithium, Tin(II), and Zinc Amino-Boryloxy Complexes: Synthesis and Characterization
Johnson, A., Parish, J., Straiton, A., McMullin, C., Kociok-Kohn, G. & Lyall, C., 13 Feb 2023, In: Inorganic Chemistry. 62, 6, p. 2576-2591 16 p.
Research output: Contribution to journal › Article › peer-review

Open Access
3 Link opens in a new tab Citations (SciVal)
Li vs Na: Divergent Reaction Patterns between Organolithium and Organosodium Complexes and Ligand-Catalyzed Ketone/Aldehyde Methylenation
Davison, N., McMullin, C. L., Zhang, L., Hu, S.-X., Waddell, P. G., Wills, C., Dixon, C. & Lu, E., 22 Mar 2023, In: Journal of the American Chemical Society. 145, 11, p. 6562-6576 15 p.
Research output: Contribution to journal › Article › peer-review

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On the Barton Copper-Catalyzed C3-Arylation of Indoles using Triarylbismuth bis(trifluoroacetate) Reagents
Fnaiche, A., Bueno, B., McMullin, C. & Gagnon, A., 31 Aug 2023, In: ChemPlusChem. 88, 8, 23 p., e202200465.
Research output: Contribution to journal › Article › peer-review

Open Access
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Structural Snapshots of an Al–Cu Bond-Mediated Transformation of Terminal Acetylenes
Liu, H.-Y. D., Neale, S. E., Hill, M. S., Mahon, M. F. & McMullin, C. L., 15 Feb 2023, In: Chemical Science. 14, 11, p. 2866 - 2876 11 p.
Research output: Contribution to journal › Article › peer-review

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Synthesis and Reactivity of Calcium Diborane(6) and Diboranate Derivatives
Shere, H. T. W., Hill, M. S., Neale, S. E., Mahon, M. F., McMullin, C. L. & Wilson, A. S. S., 14 Mar 2023, In: Zeitschrift für Anorganische und Allgemeine Chemie. 649, 6-7, e202200376.
Research output: Contribution to journal › Article › peer-review

Open Access
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2022
A Terphenyl Supported Dioxophosphorane Dimer: the Light Congener of Lawesson's and Woollins’ Reagents
English, L. E., Pajak, A., McMullin, C. L., Lowe, J. P., Mahon, M. F. & Liptrot, D. J., 16 May 2022, In: Chemistry - A European Journal. 28, 28, e202200376.
Research output: Contribution to journal › Article › peer-review

Open Access
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Isolating elusive ‘Al(μ-O)M’ intermediates in CO2 reduction by bimetallic Al–M complexes (M = Zn, Mg)
Evans, M. J., Iliffe, G., Neale, S., McMullin, C., Fulton, J. R., Anker, M. & Coles, M., 16 Sept 2022, In: Chemical Communications. 58, 72, p. 10091-10094 4 p.
Research output: Contribution to journal › Article › peer-review

Open Access
35 Link opens in a new tab Citations (SciVal)
2021
Numerical optimisation of a micro-wave rotor turbine using a quasi-two-dimensional CFD model and a hybrid algorithm
Tuechler, S. & Copeland, C., 30 Apr 2021, In: Shock Waves. 31, 3, p. 271–300 30 p.
Research output: Contribution to journal › Article › peer-review

Open Access
27 Link opens in a new tab Citations (SciVal)
2020
Parallel cross interpolation for high--precision calculation of high-dimensional integrals
Dolgov, S. & Savostyanov, D., 1 Jan 2020, In: Computer Physics Communications. 246, p. 1-15 15 p., 106869.
Research output: Contribution to journal › Article › peer-review

Open Access
63 Link opens in a new tab Citations (SciVal)
Visualizing Orbital Content of Electronic Bands in Anisotropic 2D Semiconducting ReSe2
Choi, B. K., Ulstrup, S., Gunasekera, S. M., Kim, J., Lim, S. Y., Moreschini, L., Oh, J. S., Chun, S.-H., Jozwiak, C., Bostwick, A., Rotenberg, E., Cheong, H., Lyo, I.-W., Mucha-Kruczynski, M. & Chang, Y. J., 28 Jul 2020, In: ACS Nano. 14, 7, p. 7880-7891 12 p.
Research output: Contribution to journal › Article › peer-review

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143 Downloads (Pure)
2019
A 3D parallel Particle-In-Cell solver for extreme wave interaction with floating bodies
Chen, Q., Zang, J., Ning, D., Blenkinsopp, C. & Gao, J., 1 May 2019, In: Ocean Engineering. 179, p. 1-12 12 p.
Research output: Contribution to journal › Article › peer-review

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182 Downloads (Pure)
A computational study on the identity of the active catalyst structure for Ru(II) carboxylate assisted C–H activation in acetonitrile
McMullin, C., Rajabi, N. & Hammerton, J., 25 Jun 2019, In: Organic & Biomolecular Chemistry. 17, 27, p. 6678-6686 9 p.
Research output: Contribution to journal › Article › peer-review

Open Access
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A hybrid Alternating Least Squares - TT Cross algorithm for parametric PDEs
Dolgov, S. & Scheichl, R., 2019, In: SIAM/ASA Journal on Uncertainty Quantification. 7, 1, p. 260-291 32 p.
Research output: Contribution to journal › Article › peer-review

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179 Downloads (Pure)
Anion-mediated electronic effects in reducible oxides: Tuning the valence band of ceria via fluorine doping
Kettner, M., Duchoň, T., Wolf, M. J., Kullgren, J., Senanayake, S. D., Hermansson, K., Veltruská, K. & Nehasil, V., 28 Jul 2019, In: Journal of Chemical Physics. 151, 4, p. 1-9 9 p., 044701.
Research output: Contribution to journal › Article › peer-review
8 Link opens in a new tab Citations (SciVal)
Assessing molecular simulation for the analysis of lipid monolayer reflectometry
McCluskey, A., Grant, R., Smith, A. J., Rawle, J. L., Barlow, D. J., Lawrence, M. J., Parker, S. C. & Edler, K. J., 3 Jul 2019, In: Journal of Physics Communications. 3, 7, p. 1-12 13 p., 075001.
Research output: Contribution to journal › Article › peer-review

Open Access
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Atomistic insights into the order–disorder transition in Cu2ZnSnS4 solar cells from Monte Carlo simulations
Wallace, S., 1 Jan 2019, In: Journal of Materials Chemistry A. 7, 1, p. 312-321 10 p.
Research output: Contribution to journal › Article › peer-review

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196 Downloads (Pure)
Azulenes with aryl substituents bearing pentafluorosulfanyl groups: synthesis, spectroscopic and halochromic properties
Webster, S. J., López-Alled, C. M., Liang, X., McMullin, C. L., Kociok-Köhn, G., Lyall, C. L., James, T. D., Wenk, J., Cameron, P. J. & Lewis, S. E., 1 Jan 2019, In: New Journal of Chemistry. 43, 2, p. 992-1000 9 p.
Research output: Contribution to journal › Article › peer-review

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207 Downloads (Pure)
Calcium stannyl formation by organostannane dehydrogenation
Morris, L. J., Hill, M. S., Manners, I., Mcmullin, C. L., Mahon, M. F. & Rajabi, N. A., 7 Nov 2019, In: Chemical Communications. 55, 86, p. 12964-12967 4 p.
Research output: Contribution to journal › Article › peer-review

Open Access
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Combining Structural Data with Computational Methodologies to Investigate Structure-Function Relationships in TRP Channels
Oakes, V. & Domene, C., 27 Apr 2019, In: Methods in molecular biology (Clifton, N.J.). 1987, p. 65-82 18 p.
Research output: Contribution to journal › Article › peer-review
6 Link opens in a new tab Citations (SciVal)
Comparison of equatorial wave activity in the tropical tropopause layer and stratosphere represented in reanalyses
Wright, C., Kim, Y.-H., Kiladis, G., Albers, J., Dias, J., Fujiwara, M., Anstey, J., Song, I.-S., Kawatani, Y., Lott, F. & Yoo, C., 9 Aug 2019, In: Atmospheric Chemistry & Physics. 19, 15, p. 10027-10050 24 p.
Research output: Contribution to journal › Article › peer-review

Open Access
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Computer-Aided Design of Nanoceria Structures as Enzyme Mimetic Agents: The Role of Bodily Electrolytes on Maximizing Their Activity
Molinari, M., Symington, A., Sayle, D. C., Sakthivel, T., Seal, S. & Parker, S., 18 Mar 2019, In: ACS Applied Biomaterials. 2, 3, p. 1098-1106 9 p.
Research output: Contribution to journal › Article › peer-review

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309 Downloads (Pure)
Diborane heterolysis and P(v) reduction by Ph ₃P=O coordination to magnesium
Hill, M., Pecharman, A.-F., Mahon, M., McMullin, C. & Rajabi, N., 7 Aug 2019, In: Chemical communications (Cambridge, England). 55, 61, p. 9035 - 9038 4 p.
Research output: Contribution to journal › Article › peer-review

Open Access
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Divergent Catalytic Strategies for the Cis/Trans Stereoselective Ring-Opening Polymerization of a Dual Cyclic Carbonate/Olefin Monomer
McGuire, T. M., Pérale, C., Castaing, R., Kociok-Köhn, G. & Buchard, A., 28 Aug 2019, In: Journal of the American Chemical Society. 141, 34, p. 13301-13305 5 p.
Research output: Contribution to journal › Article › peer-review

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255 Downloads (Pure)
Efficiently Generating Mixing by Combining Differing Small Amplitude Helical Geometries
Cookson, A., Doorly, D. & Sherwin, S., 30 Jun 2019, In: Fluids. 4, 2, p. 59-84 26 p., 4020059.
Research output: Contribution to journal › Article › peer-review

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172 Downloads (Pure)
Exposing the Interplay Between Enzyme Turnover, Protein Dynamics and the Membrane Environment in Monoamine Oxidase B
Jones, H. B. L., Crean, R. M., Mullen, A., Kendrick, E., Bull, S. D., Wells, S. A., Carbery, D. R., MacMillan, F., van der Kamp, M. W. & Pudney, C. R., 7 May 2019, In: Biochemistry. 58, 18, p. 2362-2372 11 p.
Research output: Contribution to journal › Article › peer-review

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164 Downloads (Pure)
Greedy low-rank algorithm for spatial connectome regression
Kürschner, P., Dolgov, S., Harris, K. D. & Benner, P., 1 Dec 2019, In: The Journal of Mathematical Neuroscience. 9, 1, 9.
Research output: Contribution to journal › Article › peer-review

Open Access
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Highly Anisotropic Thermal Transport in LiCoO₂
Yang, H., Yang, J.-Y., Savory, C., Skelton, J., Morgan, B., Scanlon, D. O. & Walsh, A., 19 Sept 2019, In: Journal of Physical Chemistry Letters. 10, 18, p. 5552-5556 5 p.
Research output: Contribution to journal › Article › peer-review

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479 Downloads (Pure)
Host dependence of the electron affinity of molecular dopants
Li, J., Duchemin, I., Roscioni, O. M., Friederich, P., Anderson, M., Da Como, E., Kociok-Köhn, G., Wenzel, W., Zannoni, C., Beljonne, D., Blase, X. & D'Avino, G., 1 Jan 2019, In: Materials Horizons. 6, 1, p. 107-114 8 p.
Research output: Contribution to journal › Article › peer-review

Open Access
74 Link opens in a new tab Citations (SciVal)
Identification of Lone-Pair Surface States on Indium Oxide
Davies, D. W., Walsh, A., Mudd, J. J., McConville, C. F., Regoutz, A., Kahk, J. M., Payne, D. J., Dhanak, V. R., Hesp, D., Pussi, K., Lee, T. L., Egdell, R. G. & Zhang, K. H. L., 24 Jan 2019, In: The Journal of Physical Chemistry C. 123, 3, p. 1700-1709 10 p.
Research output: Contribution to journal › Article › peer-review

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154 Downloads (Pure)
Impact of Anion Vacancies on the Local and Electronic Structures of Iron-Based Oxyfluoride Electrodes
Burbano, M., Duttine, M., Morgan, B., Borkiewicz, O., Chapman, K., Wattiaux, A., Groult, H., Salanne, M. & Dambournet, D., 3 Jan 2019, In: Journal of Physical Chemistry Letters. 10, 1, p. 107-112 6 p.
Research output: Contribution to journal › Article › peer-review

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319 Downloads (Pure)
Impact of non-parabolic electronic band structure on the optical and transport properties of photovoltaic materials
Whalley, L. D., Frost, J., Morgan, B. & Walsh, A., 26 Feb 2019, In: Physical Review B : Condensed Matter and Materials Physics. 99, 8, p. 1-11 11 p., 085207.
Research output: Contribution to journal › Article › peer-review

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615 Downloads (Pure)
Influence of Cholesterol and its Stereoisomers on Members of the Serotonin Receptor Family
Oakes, V. & Domene, C., 5 Apr 2019, In: Journal of Molecular Biology. 431, 8, p. 1633-1649 17 p.
Research output: Contribution to journal › Article › peer-review

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177 Downloads (Pure)
Intrinsic flexibility of the EMT zeolite framework under pressure
Nearchou, A., Cornelius, M. L. U., Skelton, J. M., Jones, Z. L., Cairns, A. B., Collings, I. E., Raithby, P. R., Wells, S. A. & Sartbaeva, A., 12 Feb 2019, In: Molecules. 24, 3, 641.
Research output: Contribution to journal › Article › peer-review

Open Access
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LFRic: Meeting the challenges of scalability and performance portability in Weather and Climate models
Adams, S. V., Ford, R. W., Hambley, M., Hobson, J. M., Kavcic, I., Maynard, C. M., Melvin, T., Müller, E., Mullerworth, S., Porter, A. R., Rezney, M., Shipway, B. J. & Wong, R., 1 Oct 2019, In: Journal of Parallel and Distributed Computing. 132, p. 383-396 14 p.
Research output: Contribution to journal › Article › peer-review

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120 Downloads (Pure)
Magnetic Nanoparticles in a Nematic Channel: A One-Dimensional Study
Bisht, K., Banerjee, V., Milewski, P. & Majumdar, A., 10 Jul 2019, In: Physical Review E (PRE). 100, 1, 012703.
Research output: Contribution to journal › Article › peer-review

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149 Downloads (Pure)
Mass Benefit Analysis of 4-Stroke and Wankel Range Extenders in an Electric Vehicle over a Defined Drive Cycle with Respect to Vehicle Range and Fuel Consumption
Turner, M., Turner, J. & Vorraro, G., 2 Apr 2019, In: SAE Technical Paper Series. 2019, April, 10 p., 1282.
Research output: Contribution to journal › Conference article › peer-review

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861 Downloads (Pure)
Matrix-free multigrid block-preconditioners for higher order Discontinuous Galerkin discretisations
Bastian, P., Müller, E., Muething, S. & Piatkowski, M., 1 Oct 2019, In: Journal of Computational Physics. 394, p. 417-439 23 p.
Research output: Contribution to journal › Article › peer-review

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Metal-Ligand Cooperative Synthesis of Benzonitrile by Electrochemical Reduction and Photolytic Splitting of Dinitrogen
Schendzielorz, F., Finger, M., Abbenseth, J., Würtele, C., Krewald, V. & Schneider, S., 7 Jan 2019, In: Angewandte Chemie - International Edition. 58, 3, p. 830-834 5 p.
Research output: Contribution to journal › Article › peer-review
99 Link opens in a new tab Citations (SciVal)
Nationwide adverse drug reaction screening using high process computing
Nishtala, P., 1 Aug 2019, p. 401-401. 1 p.
Research output: Contribution to conference › Abstract › peer-review
Numerical modelling of interactions of waves and sheared currents with a surface piercing vertical cylinder
Chen, L., Stagonas, D., Santo, H., Buldakov, E. V., Simons, R. R., Taylor, P. H. & Zang, J., 1 Mar 2019, In: Coastal Engineering. 145, p. 65-83 19 p.
Research output: Contribution to journal › Article › peer-review

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207 Downloads (Pure)
Partial cation substitution reduces iodide ion transport in lead iodide perovskite solar cells
Ferdani, D., Pering, S., Ghosh, D., Kubiak, P., Walker, A., Lewis, S., Johnson, A., Baker, P., Islam, M. & Cameron, P., 15 May 2019, In: Energy & Environmental Science. 12, 7, p. 2264-2272 9 p.
Research output: Contribution to journal › Article › peer-review

Open Access
227 Link opens in a new tab Citations (SciVal)
Passive, Broadband, and Low-Frequency Suppression of Laser Amplitude Noise to the Shot-Noise Limit Using a Hollow-Core Fiber
Allen, E., Ferranti, G., Rusimova, K., Francis-Jones, J., Azini, M., Mahler, D., Ralph, T., Mosley, P. & Matthews, J., 31 Oct 2019, In: Physical Review Applied. 12, 4, p. 1-7 7 p., 044073 .
Research output: Contribution to journal › Article › peer-review

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168 Downloads (Pure)
Pressure induced structural transformations in amorphous MgSiO3 and CaSiO3
Salmon, P. S., Moody, G. S., Ishii, Y., Pizzey, K. J., Polidori, A., Salanne, M., Zeidler, A., Buscemi, M., Fischer, H. E., Bull, C. L., Klotz, S., Weber, R., Benmore, C. J. & MacLeod, S. G., 1 Sept 2019, In: Journal of Non-Crystalline Solids . 3, p. 1-14 14 p., 100024.
Research output: Contribution to journal › Article › peer-review

Open Access
45 Link opens in a new tab Citations (SciVal)
Quantifying the global impact of tropical cyclone-associated gravity waves using HIRDLS, MLS, SABER and IBTrACS data
Wright, C., 1 Oct 2019, In: Quarterly Journal of the Royal Meteorological Society. 145, 724, p. 3023-3039 17 p.
Research output: Contribution to journal › Article › peer-review

Open Access
23 Link opens in a new tab Citations (SciVal)
Snapshots of magnesium-centred diborane heterolysis by an outer sphere SN2 process
Pecharman, A.-F., Hill, M. S., McMullon, G., McMullin, C. & Mahon, M., 21 Jul 2019, In: Chemical Science. 10, 27, p. 6672-6682 11 p.
Research output: Contribution to journal › Article › peer-review

Open Access
19 Link opens in a new tab Citations (SciVal)
STM images of anionic defects at CeO₂(111)-A theoretical perspective
Wolf, M. J., Castleton, C. W. M., Hermansson, K. & Kullgren, J., 6 Jun 2019, In: Frontiers in Chemistry. 7, JUN, 212.
Research output: Contribution to journal › Article › peer-review

Open Access
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Strong Variation of Electronic Properties of MoS₂ and WS₂ Nanotubes in the Presence of External Electric Fields
Zibouche, N., Philipsen, P. & Kuc, A., 14 Feb 2019, In: The Journal of Physical Chemistry C. 123, 6, p. 3892-3899 8 p.
Research output: Contribution to journal › Article › peer-review
28 Link opens in a new tab Citations (SciVal)

High Performance Computing (HPC) Facility

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2023

2022

2021

2020

2019