An Embedded Fragment Method for Molecules in Strong Magnetic Fields

Autor: Speake, Benjamin T., Irons, Tom J. P., Wibowo, Meilani, Johnson, Andrew G., David, Grégoire, Teale, Andrew M.

Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2022, 18 (12), pp.7412-7427. ⟨10.1021/acs.jctc.2c00865⟩

International audience; An extension of the embedded fragment method for calculations on molecular clusters is presented, which includes strong external magnetic fields. The approach is flexible, allowing for calculations at the Hartree-Fock, current

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ffb3814b0f7cec523716f886f3eddd61
https://pubmed.ncbi.nlm.nih.gov/36414537

Delocalization effects in singlet fission: Comparing models with two and three interacting molecules.

Autor: Accomasso, Davide, Granucci, Giovanni, Wibowo, Meilani, Persico, Maurizio

Publikováno v: Journal of Chemical Physics; 6/28/2020, Vol. 152 Issue 24, p1-14, 14p, 2 Color Photographs, 1 Illustration, 2 Diagrams, 7 Charts, 6 Graphs

Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods

Autor: Wibowo, Meilani, Irons, Tom J. P., Teale, Andrew Michael

Publikováno v: Wibowo, Meilani Irons, Tom J. P. Teale, Andrew Michael . Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods. Jo
Jo

Externí odkaz: http://hdl.handle.net/10852/92652
https://www.duo.uio.no/bitstream/handle/10852/92652/1/acs.jctc.0c01269.pdf

Computational Modelling of Singlet Fission: From the static picture to fission dynamics

Autor: Wibowo, Meilani Kurniawati

Singlet fission, the conversion of an optically singlet excited state into a pair of two triplet excitons, which are coupled into an overall spin singlet, is one promising strategy to increase the efficiency of single junction solar cells beyond the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=narcis______::ca3599845ab936ed96a85feec551a056
https://research.rug.nl/en/publications/a5896ab7-7802-4eb2-8b72-79f4135adf87

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