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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: chilton nf. 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.
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: chilton nf. 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.
AtomAccess: A Predictive Tool for Molecular Design and Its Application to the Targeted Synthesis of Dysprosium Single-Molecule Magnets.
Gransbury GK, Corner SC, Kragskow JGC, Evans P, Yeung HM, Blackmore WJA, Whitehead GFS, Vitorica-Yrezabal IJ, Oakley MS, Chilton NF, Mills DP. Gransbury GK, et al. Among authors: chilton nf. J Am Chem Soc. 2023 Oct 18;145(41):22814-22825. doi: 10.1021/jacs.3c08841. Epub 2023 Oct 5. J Am Chem Soc. 2023. PMID: 37797311 Free PMC article.
131 results