Výsledky vyhledávání - "Martyn F. Guest"

Molecular simulation and the collaborative computational projects

Autor: P.J. Durham, Ilian T. Todorov, William A. P. Smith, Martyn F. Guest

Publikováno v: The European Physical Journal H. 45:259-343

In the late 1970s, the embryonic UK research community in molecular simulation – physicists and physical chemists – organised itself around CCP5, one of a set of Collaborative Computational Projects in different fields. CCP5 acted to develop and

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::befb6c1eabcb09424c41090df472c500
https://doi.org/10.1140/epjh/e2020-10034-9

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Genomic insights into the mechanism of carbapenem resistance dissemination in Enterobacterales from a tertiary public heath setting in South Asia

Autor: Refath Farzana, Lim S Jones, Md Anisur Rahman, Kirsty Sands, Andries J van Tonder, Edward Portal, Jose Munoz Criollo, Julian Parkhill, Martyn F Guest, W John Watkins, Monira Pervin, Ian Boostrom, Brekhna Hassan, Jordan Mathias, Md Abul Kalam, Timothy R Walsh

Publikováno v: Clinical infectious diseases : an official publication of the Infectious Diseases Society of America.

Summary 10.6% patients were CRE positive. Only 27% patients were prescribed at least 1 antibiotic to which infecting pathogen was susceptible. Burn and ICU admission and antibiotics exposures facilitate CRE acquisition. Escherichia coli ST167 was the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::be4ed10a296f8e019489e3d85e628267
https://pubmed.ncbi.nlm.nih.gov/35412593

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On the performance of a highly-scalable Computational Fluid Dynamics code on AMD, ARM and Intel processor-based HPC systems

Autor: Pablo Ouro, Unai Lopez-Novoa, Martyn F. Guest

Publikováno v: Ouro, P, Lopez-Novoa, U & Guest, M F 2021, ' On the performance of a highly-scalable Computational Fluid Dynamics code on AMD, ARM and Intel processor-based HPC systems ', Computer Physics Communications, vol. 269, 108105 . https://doi.org/10.1016/j.cpc.2021.108105

No area of computing is hungrier for performance than High Performance Computing (HPC), the demands of which continue to be a major driver for processor performance and adoption of accelerators, and also advances in memory, storage, and networking te

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::247a6747f0529fe0ecd066405b6b6bab
https://research.manchester.ac.uk/en/publications/f9644256-fbee-4196-89df-dc9fbb9c9f34

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DL_POLY - A performance overview analysing, understanding and exploiting available HPC technology

Autor: Aidan B. G. Chalk, Alin M. Elena, Martyn F. Guest

Publikováno v: Molecular Simulation. 47:194-227

This paper considers the performance attributes of the molecular simulation code, DL_POLY, as measured and analysed over the past two decades. Following a brief overview of HPC technology, and the ...

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::6ee92fdd411be8ced61f7a3149898bdb
https://doi.org/10.1080/08927022.2019.1603380

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Assessing distribution network hosting capacity with the addition of soft open points

Autor: Alasdair Burchill, Lee Thomas, Nick Jenkins, Martyn F. Guest, Daniel J. Rogers

This paper presents an algorithm that calculates the nonconcurrent per-node demand and generation hosting capacity of a distribution network. The algorithm is used to appraise the increase in hosting capacity that would result from adding a Soft Open

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2b8c8511387216eabc4cd5cb4783c82c
https://orca.cardiff.ac.uk/id/eprint/92356/1/RPG2016_0176_paper.pdf

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PHOTOELECTRON-SPECTRA AND BONDING OF COVALENT METAL NITRATES

Autor: Martyn F. Guest, Jennifer C. Green, C. David Garner, Chris Demain, Ian H. Hillier, Alstair A. MacDowell, Elaine A. Seddon

He II photoelectron spectral data for Ti(NO3)4(g) and Cu(NO3)2(g) are interpreted with the aid of ab initio molecular orbital calculations and show that the metal ligand bonding involves those orbitals which correlate with the 4e m.o.'s of the ligand

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f338b8c71eb6820d2019bdd7ef393ee9
https://doi.org/10.1039/c39790000427

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Mapping application performance to HPC architecture

Autor: A. R. Porter, Charles A. Laughton, L. Steenman-Clark, Christine Kitchen, Lorna Smith, Iain Bethune, Ilian T. Todorov, Eugene E Jones, M. Plummer, B. Ralston, Paul Calleja, Martyn F. Guest, S. Rankin, A. Korzynski, Richard Kenway, Mike Ashworth, Alan Gray

Publikováno v: Computer Physics Communications. 183:520-529

A suite of application benchmarks, designed to be broadly representative of UK HPC usage, has been developed to stress a broad range of architectural features of large scale parallel HPC resources. A generic methodology to investigate application per

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::5b1ac19bd1a0516a785bbcd543a661e1
https://doi.org/10.1016/j.cpc.2011.11.013

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Acceleration of the GAMESS-UK electronic structure package on graphical processing units

Autor: Kevin J. Naidoo, Paul Sherwood, Martyn F. Guest, Karl A. Wilkinson

Publikováno v: Journal of Computational Chemistry

The approach used to calculate the two-electron integral by many electronic structure packages including generalized atomic and molecular electronic structure system-UK has been designed for CPU-based compute units. We redesigned the two-electron com

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::df4882217954379c0705b86536ee0d5a
https://doi.org/10.1002/jcc.21815

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Threshold ionization and dissociation oft-butylamine

Autor: Paul M. Mayer, David A. Shaw, L. G. Shpinkova, Emma E. Rennie, David M. P. Holland, Martyn F. Guest, Louise Cooper

Publikováno v: Canadian Journal of Chemistry. 88:142-149

The threshold photoelectron spectrum of t-butylamine, recorded between 8 and 28 eV, is reported for the first time. The spectrum was compared to orbital ionization energies calculated at the OVGF/cc-pVTZ level of theory. The adiabatic and vertical io

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f0baa1cfb2b3b9e2e9f11ea72d073d69
https://doi.org/10.1139/v09-150

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