• Publications
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QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis
Abstract We describe the work of the European project QUASI (Quantum Simulation in Industry, project EP25047) which has sought to develop a flexible QM/MM scheme and to apply it to a range ofExpand
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CLIMB (the Cloud Infrastructure for Microbial Bioinformatics): an online resource for the medical microbiology community
The increasing availability and decreasing cost of high-throughput sequencing has transformed academic medical microbiology, delivering an explosion in available genomes while also driving advancesExpand
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Future Generation Computer Systems 12
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An overview of FPGAs and FPGA programming; initial experiences at Daresbury
This report will provide a brief introduction to Field Programmable Gate Arrays (FPGAs), the key reasons for their emergence into the High Performance Computing (HPC) market and the difficulties ofExpand
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Localization of two genes for Usher syndrome type I to chromosome 11.
The Usher syndromes (USH) are autosomal recessive diseases characterized by congenital sensorineural hearing loss and progressive pigmentary retinopathy. While relatively rare in the generalExpand
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Acceleration of the GAMESS‐UK electronic structure package on graphical processing units
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 forExpand
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Parallel computational chemistry made easier: The development of NWChem
We describe the design philosophy, structure, and supporting tool kits of the NWChem computational chemistry package. The primary purpose of this effort was to develop efficient parallel algorithmsExpand
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Enigma of H3+ dissociative recombination
Abstract Experimental research on the dissociative recombination of H+3 in the zeroth vibrational level is reviewed. It is concluded that the evidence that the recombination coefficient at 300K isExpand
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High Performance Computational Chemistry: NWChem and Fully Distributed Parallel Applications
We describe the development, implementation and performance of the NWChem computational chemistry package. Targeting both present and future generations of massively parallel processors (MPP), thisExpand
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