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Optimizing Molecular Geometries in Strong Magnetic Fields.
Irons TJP, David G, Teale AM. Irons TJP, et al. J Chem Theory Comput. 2021 Apr 13;17(4):2166-2185. doi: 10.1021/acs.jctc.0c01297. Epub 2021 Mar 16. J Chem Theory Comput. 2021. PMID: 33724812 Free PMC article.
Magnetic optical rotation from real-time simulations in finite magnetic fields.
Ofstad BS, Wibowo-Teale M, Kristiansen HE, Aurbakken E, Kitsaras MP, Schøyen ØS, Hauge E, Irons TJP, Kvaal S, Stopkowicz S, Wibowo-Teale AM, Pedersen TB. Ofstad BS, et al. Among authors: irons tjp. J Chem Phys. 2023 Nov 28;159(20):204109. doi: 10.1063/5.0171927. J Chem Phys. 2023. PMID: 38018753
An Embedded Fragment Method for Molecules in Strong Magnetic Fields.
Speake BT, Irons TJP, Wibowo M, Johnson AG, David G, Teale AM. Speake BT, et al. Among authors: irons tjp. J Chem Theory Comput. 2022 Dec 13;18(12):7412-7427. doi: 10.1021/acs.jctc.2c00865. Epub 2022 Nov 22. J Chem Theory Comput. 2022. PMID: 36414537 Free PMC article.
16 results