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Metal-carbon bonding in early lanthanide substituted cyclopentadienyl complexes probed by pulsed EPR spectroscopy.
Chem Sci. 2024 Jan 16;15(8):3003-3010. doi: 10.1039/d3sc06175b. eCollection 2024 Feb 22.
Chem Sci. 2024.
PMID: 38404384
Free PMC article.
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…
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Li Manni G, et al. Among authors: birnoschi l.
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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Hyperion: A New Computational Tool for Relativistic Ab Initio Hyperfine Coupling.
Birnoschi L, Chilton NF.
Birnoschi L, et al.
J Chem Theory Comput. 2022 Aug 9;18(8):4719-4732. doi: 10.1021/acs.jctc.2c00257. Epub 2022 Jul 1.
J Chem Theory Comput. 2022.
PMID: 35776849
Free PMC article.
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