QM/QM Calculations on Molecular Crystals

Adrian Daniel Boese
University of Graz (Universität Graz)
Institut für Chemie, Chemistry

VSC project / type: 70853 / internal

VSC-3 / status: 2016-06-03 - 2017-12-23 / finished

Publications:

  • Loboda Oleksandr A., Dolgonos Grygoriy A., Boese A. Daniel
    Towards hybrid density functional calculations of molecular crystals via fragment-based methods
    JOURNAL OF CHEMICAL PHYSICS 149, 124104 (2018)

  • Dolgonos Grygoriy A., Loboda Oleksandr A., Boese A. Daniel
    Development of Embedded and Performance of Density Functional Methods for Molecular Crystals
    JOURNAL OF PHYSICAL CHEMISTRY A 122, 708 (2018)

  • Reilly Anthony M., Cooper Richard I., Adjiman Claire S., Bhattacharya Saswata, Boese A. Daniel, Brandenburg Jan Gerit, Bygrave Peter J., Bylsma Rita, Campbell Josh E., Car Roberto, Case David H., Chadha Renu, Cole Jason C., Cosburn Katherine, Cuppen Herma
    Report on the sixth blind test of organic crystal structure prediction methods
    ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS 72, 439 (2016)



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