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Structural Evolution of Paramagnetic Lanthanide Compounds in Solution Compared to Time- and Ensemble-Average Structures.
J Am Chem Soc. 2023 Jun 28;145(25):13632-13639. doi: 10.1021/jacs.3c01342. Epub 2023 Jun 16.
J Am Chem Soc. 2023.
PMID: 37327086
Free PMC article.
Analytic Linear Vibronic Coupling Method for First-Principles Spin-Dynamics Calculations in Single-Molecule Magnets.
Staab JK, Chilton NF.
Staab JK, et al.
J Chem Theory Comput. 2022 Nov 8;18(11):6588-6599. doi: 10.1021/acs.jctc.2c00611. Epub 2022 Oct 21.
J Chem Theory Comput. 2022.
PMID: 36269220
Free PMC article.
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Taming Super-Reduced Bi23- Radicals with Rare Earth Cations.
Zhang P, Nabi R, Staab JK, Chilton NF, Demir S.
Zhang P, et al. Among authors: staab jk.
J Am Chem Soc. 2023 Apr 26;145(16):9152-9163. doi: 10.1021/jacs.3c01058. Epub 2023 Apr 12.
J Am Chem Soc. 2023.
PMID: 37043770
Free PMC article.
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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry.
Li Manni G, Fdez Galván I, Alavi A, Aleotti F, Aquilante F, Autschbach J, Avagliano D, Baiardi A, Bao JJ, Battaglia S, Birnoschi L, Blanco-González A, Bokarev SI, Broer R, Cacciari R, Calio PB, Carlson RK, Carvalho Couto R, Cerdán L, Chibotaru LF, Chilton NF, Church JR, Conti I, Coriani S, Cuéllar-Zuquin J, Daoud RE, Dattani N, Decleva P, de Graaf C, Delcey MG, De Vico L, Dobrautz W, Dong SS, Feng R, Ferré N, Filatov Gulak M, Gagliardi L, Garavelli M, González L, Guan Y, Guo M, Hennefarth MR, Hermes MR, Hoyer CE, Huix-Rotllant M, Jaiswal VK, Kaiser A, Kaliakin DS, Khamesian M, King DS, Kochetov V, Krośnicki M, Kumaar AA, Larsson ED, Lehtola S, Lepetit MB, Lischka H, López Ríos P, Lundberg M, Ma D, Mai S, Marquetand P, Merritt ICD, Montorsi F, Mörchen M, Nenov A, Nguyen VHA, Nishimoto Y, Oakley MS, Olivucci M, Oppel M, Padula D, Pandharkar R, Phung QM, Plasser F, Raggi G, Rebolini E, Reiher M, Rivalta I, Roca-Sanjuán D, Romig T, Safari AA, Sánchez-Mansilla A, Sand AM, Schapiro I, Scott TR, Segarra-Martí J, Segatta F, Sergentu DC, Sharma P, Shepard R, Shu Y, Staab JK, Straatsma TP, Sørensen LK, Tenorio BNC, Truhlar DG, Ungur L, Vacher M, Veryazov V, Voß TA, Weser O, Wu D, Yan…
See abstract for full author list ➔
Li Manni G, et al. Among authors: staab jk.
J Chem Theory Comput. 2023 Oct 24;19(20):6933-6991. doi: 10.1021/acs.jctc.3c00182. Epub 2023 May 22.
J Chem Theory Comput. 2023.
PMID: 37216210
Free PMC article.
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Spin-phonon coupling and magnetic relaxation in single-molecule magnets.
Kragskow JGC, Mattioni A, Staab JK, Reta D, Skelton JM, Chilton NF.
Kragskow JGC, et al. Among authors: staab jk.
Chem Soc Rev. 2023 Jul 17;52(14):4567-4585. doi: 10.1039/d2cs00705c.
Chem Soc Rev. 2023.
PMID: 37377351
Free PMC article.
Review.
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Accurate and Efficient Spin-Phonon Coupling and Spin Dynamics Calculations for Molecular Solids.
Nabi R, Staab JK, Mattioni A, Kragskow JGC, Reta D, Skelton JM, Chilton NF.
Nabi R, et al. Among authors: staab jk.
J Am Chem Soc. 2023 Nov 2;145(45):24558-67. doi: 10.1021/jacs.3c06015. Online ahead of print.
J Am Chem Soc. 2023.
PMID: 37917936
Free PMC article.
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Vibronic effects on the quantum tunnelling of magnetisation in Kramers single-molecule magnets.
Mattioni A, Staab JK, Blackmore WJA, Reta D, Iles-Smith J, Nazir A, Chilton NF.
Mattioni A, et al. Among authors: staab jk.
Nat Commun. 2024 Jan 12;15(1):485. doi: 10.1038/s41467-023-44486-3.
Nat Commun. 2024.
PMID: 38212305
Free PMC article.
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Correction to Analytic Linear Vibronic Coupling Method for First-Principles Spin-Dynamics Calculations in Single-Molecule Magnets.
Staab J, Chilton N.
Staab J, et al.
J Chem Theory Comput. 2024 Apr 9;20(7):2969-2970. doi: 10.1021/acs.jctc.4c00239. Epub 2024 Mar 29.
J Chem Theory Comput. 2024.
PMID: 38552184
Free PMC article.
No abstract available.
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