Growing Spicy ONIOMs: Extending and generalizing concepts of ONIOM and many body expansions

Seeber P, Seidenath S, Steinmetzer J, Gräfe S (2022)

Publication Type: Journal article

Publication year: 2022

Journal

Wiley Interdisciplinary Reviews: Computational Molecular Science John Wiley & Sons Inc.

DOI: 10.1002/wcms.1644

Abstract

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.

Involved external institutions

Friedrich-Schiller-Universität Jena DE Germany (DE)

How to cite

APA:

Seeber, P., Seidenath, S., Steinmetzer, J., & Gräfe, S. (2022). Growing Spicy ONIOMs: Extending and generalizing concepts of ONIOM and many body expansions. Wiley Interdisciplinary Reviews: Computational Molecular Science. https://doi.org/10.1002/wcms.1644

MLA:

Seeber, Phillip, et al. "Growing Spicy ONIOMs: Extending and generalizing concepts of ONIOM and many body expansions." Wiley Interdisciplinary Reviews: Computational Molecular Science (2022).

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