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peri-Acenoacene Ribbons with Zigzag BN-Doped Peripheries.
Franceschini M, Crosta M, Ferreira RR, Poletto D, Demitri N, Zobel JP, González L, Bonifazi D. Franceschini M, et al. Among authors: zobel jp. J Am Chem Soc. 2022 Nov 30;144(47):21470-21484. doi: 10.1021/jacs.2c06803. Epub 2022 Nov 17. J Am Chem Soc. 2022. PMID: 36394460 Free PMC article.
Correction to "The ANO-R Basis Set".
Zobel JP, Widmark PO, Veryazov V. Zobel JP, et al. J Chem Theory Comput. 2021 May 11;17(5):3233-3234. doi: 10.1021/acs.jctc.1c00329. Epub 2021 Apr 20. J Chem Theory Comput. 2021. PMID: 33877850 No abstract available.
The IPEA dilemma in CASPT2.
Zobel JP, Nogueira JJ, González L. Zobel JP, et al. Chem Sci. 2017 Feb 1;8(2):1482-1499. doi: 10.1039/c6sc03759c. Epub 2016 Sep 26. Chem Sci. 2017. PMID: 28572908 Free PMC article.
OpenMolcas: From Source Code to Insight.
Fdez Galván I, Vacher M, Alavi A, Angeli C, Aquilante F, Autschbach J, Bao JJ, Bokarev SI, Bogdanov NA, Carlson RK, Chibotaru LF, Creutzberg J, Dattani N, Delcey MG, Dong SS, Dreuw A, Freitag L, Frutos LM, Gagliardi L, Gendron F, Giussani A, González L, Grell G, Guo M, Hoyer CE, Johansson M, Keller S, Knecht S, Kovačević G, Källman E, Li Manni G, Lundberg M, Ma Y, Mai S, Malhado JP, Malmqvist PÅ, Marquetand P, Mewes SA, Norell J, Olivucci M, Oppel M, Phung QM, Pierloot K, Plasser F, Reiher M, Sand AM, Schapiro I, Sharma P, Stein CJ, Sørensen LK, Truhlar DG, Ugandi M, Ungur L, Valentini A, Vancoillie S, Veryazov V, Weser O, Wesołowski TA, Widmark PO, Wouters S, Zech A, Zobel JP, Lindh R. Fdez Galván I, et al. Among authors: zobel jp. J Chem Theory Comput. 2019 Nov 12;15(11):5925-5964. doi: 10.1021/acs.jctc.9b00532. Epub 2019 Oct 1. J Chem Theory Comput. 2019. PMID: 31509407 Free article.
22 results