Skip to content

Research at St Andrews

High-Performance Computing in Chemistry; NWChem

Research output: Contribution to journalArticle

Author(s)

M F Guest, E Apra, D E Bernholdt, Herbert Anton Fruchtl, R J Harrison, R A Kendall, R A Kutteh, X Long, J B Nicholas, J A Nichols, H L Taylor, A T Wong, G I Fann, R J Littlefield, J Nieplocha

School/Research organisations

Details

Original languageEnglish
Pages (from-to)273-289
JournalFuture Generation Computer Systems
Volume12
Issue number4
DOIs
Publication statusPublished - Dec 1996

Discover related content
Find related publications, people, projects and more using interactive charts.

View graph of relations

Related by author

  1. Next generation QTAIM for scoring molecular wires in E-fields for molecular electronic devices

    Azizi, A., Momen, R., Fruchtl, H., van Mourik, T., Kirk, S. R. & Jenkins, S., 27 Dec 2019, In : Journal of Computational Chemistry. Early View

    Research output: Contribution to journalArticle

  2. Halogen and hydrogen bonding in halogenabenzene/NH3 complexes compared using next-generation QTAIM

    Li, S., Xu, T., van Mourik, T., Früchtl, H., Kirk, S. R. & Jenkins, S., 8 Aug 2019, In : Molecules. 24, 16, 12 p., 2875.

    Research output: Contribution to journalArticle

  3. Next generation QTAIM for the design of quinone-based switches

    Tian, T., Xu, T., van Mourik, T., Früchtl, H., Kirk, S. R. & Jenkins, S., May 2019, In : Chemical Physics Letters. 722, p. 110-118 9 p.

    Research output: Contribution to journalArticle

Related by journal

  1. Automatically deriving cost models for structured parallel processes using hylomorphisms

    Castro, D., Hammond, K., Sarkar, S. & Alguwaifli, Y., Feb 2018, In : Future Generation Computer Systems. 79, Part 2, p. 653-668

    Research output: Contribution to journalArticle

ID: 394475

Top