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Chemi- and Bioluminescence of Cyclic Peroxides.
Vacher M, Fdez Galván I, Ding BW, Schramm S, Berraud-Pache R, Naumov P, Ferré N, Liu YJ, Navizet I, Roca-Sanjuán D, Baader WJ, Lindh R. Vacher M, et al. Among authors: fdez galvan i. Chem Rev. 2018 Aug 8;118(15):6927-6974. doi: 10.1021/acs.chemrev.7b00649. Epub 2018 Mar 1. Chem Rev. 2018. PMID: 29493234 Review.
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.
Aquilante F, Autschbach J, Carlson RK, Chibotaru LF, Delcey MG, De Vico L, Fdez Galván I, Ferré N, Frutos LM, Gagliardi L, Garavelli M, Giussani A, Hoyer CE, Li Manni G, Lischka H, Ma D, Malmqvist PÅ, Müller T, Nenov A, Olivucci M, Pedersen TB, Peng D, Plasser F, Pritchard B, Reiher M, Rivalta I, Schapiro I, Segarra-Martí J, Stenrup M, Truhlar DG, Ungur L, Valentini A, Vancoillie S, Veryazov V, Vysotskiy VP, Weingart O, Zapata F, Lindh R. Aquilante F, et al. Among authors: fdez galvan i. J Comput Chem. 2016 Feb 15;37(5):506-41. doi: 10.1002/jcc.24221. Epub 2015 Nov 12. J Comput Chem. 2016. PMID: 26561362
Dynamical Insights into the Decomposition of 1,2-Dioxetane.
Vacher M, Brakestad A, Karlsson HO, Fdez Galván I, Lindh R. Vacher M, et al. Among authors: fdez galvan i. J Chem Theory Comput. 2017 Jun 13;13(6):2448-2457. doi: 10.1021/acs.jctc.7b00198. Epub 2017 May 4. J Chem Theory Comput. 2017. PMID: 28437611
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. 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.
40 results