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pro vyhledávání: '"Speake, Benjamin T."'
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⟩
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
https://pubmed.ncbi.nlm.nih.gov/36414537
Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory
A suite of tools for the analysis of magnetically induced currents is introduced. These are applicable to both the weak-field regime, well described by linear response perturbation theory, and to the strong-field regime, which is inaccessible to such
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=core_ac_uk__::170002e2d3c500c9c7601734212b9a30
Akademický článek
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Autor:
Irons TJP; School of Chemistry , University of Nottingham , NG7 2RD Nottingham , U.K., Spence L; School of Chemistry , University of Nottingham , NG7 2RD Nottingham , U.K., David G; School of Chemistry , University of Nottingham , NG7 2RD Nottingham , U.K., Speake BT; School of Chemistry , University of Nottingham , NG7 2RD Nottingham , U.K., Helgaker T; Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry , University of Oslo , P.O. Box 1033, N-0315 Oslo , Norway.; Centre for Advanced Study (CAS) at the Norwegian Academy of Science and Letters , Drammensveien 78 , N-0271 Oslo , Norway., Teale AM; School of Chemistry , University of Nottingham , NG7 2RD Nottingham , U.K.; Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry , University of Oslo , P.O. Box 1033, N-0315 Oslo , Norway.; Centre for Advanced Study (CAS) at the Norwegian Academy of Science and Letters , Drammensveien 78 , N-0271 Oslo , Norway.
Publikováno v:
The journal of physical chemistry. A [J Phys Chem A] 2020 Feb 20; Vol. 124 (7), pp. 1321-1333. Date of Electronic Publication: 2020 Feb 10.