https://www.db-thueringen.de/receive/dbt_mods_00057878https://www.db-thueringen.de/servlets/MCRFileNodeServlet/dbt_derivate_00060664/WCMS_WCMS1644.pdfhttps://www.db-thueringen.de/rsc/thumbnail/dbt_mods_00057878.png text article Growing Spicy ONIOMs Extending and generalizing concepts of ONIOM and many body expansions article Seeber, Phillip Seeber Phillip Institute of Physical Chemistry Friedrich Schiller University Jena Jena Germany aut Author 0000-0002-4968-7726 1279112328 Seidenath, Sebastian Seidenath Sebastian Institute of Physical Chemistry Friedrich Schiller University Jena Jena Germany aut Author 0000-0001-9075-9819 1284234975 Steinmetzer, Johannes Steinmetzer Johannes Institute of Physical Chemistry Friedrich Schiller University Jena Jena Germany aut Author 0000-0003-2493-6893 urn:nbn:de:gbv:27-dbt-20230712-034714-000 Gräfe, Stefanie Gräfe Stefanie Institute of Physical Chemistry Friedrich Schiller University Jena Jena Germany aut Author 0000-0002-1747-5809 130290882 10.1002/wcms.1644 2023-05-18 13 3 e1644 1 29 continuingjournal journal Wiley Interdisciplinary Reviews: Computational Molecular Science WIREs Comput Mol Sci 1759-0876 1759-0884 Wiley Periodicals, Inc. Hoboken, USA 2011 text en 570 The ONIOM method and many extensions to it provide capabilities to treat challenging multiscale problems in catalysis and material science. Our open‐source program Spicy is a flexible toolkit for ONIOM and fragment methods. Spicy includes a generalization of multicenter‐ONIOM, a higher‐order multipole embedding scheme, and fragment methods as useful extensions of our own n ‐layered integrated molecular orbital and molecular mechanics (ONIOM), which allow applying ONIOM and high accuracy calculations to a wider range of systems. A calculation on the metallo‐protein hemoglobin demonstrates the versatility of the implementation. This article is categorized under: Electronic Structure Theory > Combined QM/MM Methods Molecular and Statistical Mechanics > Molecular Interactions Quantum Computing > Theory Development fragment methods multiscale methods quantum chemistry software en 29 Seiten 570 his Host institution Zweitveröffentlichung dbt_mods_00057878https://www.db-thueringen.de/receive/dbt_mods_00057878