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Page 1
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: plasser f. 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.
Classification of doubly excited molecular electronic states.
do Casal MT, Toldo JM, Barbatti M, Plasser F. do Casal MT, et al. Among authors: plasser f. Chem Sci. 2023 Mar 15;14(15):4012-4026. doi: 10.1039/d2sc06990c. eCollection 2023 Apr 12. Chem Sci. 2023. PMID: 37063798 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… See abstract for full author list ➔ Li Manni G, et al. Among authors: plasser f. 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.
Surface Hopping Dynamics on Vibronic Coupling Models.
Zobel JP, Heindl M, Plasser F, Mai S, González L. Zobel JP, et al. Among authors: plasser f. Acc Chem Res. 2021 Oct 19;54(20):3760-3771. doi: 10.1021/acs.accounts.1c00485. Epub 2021 Sep 27. Acc Chem Res. 2021. PMID: 34570472 Free PMC article.
Hierarchical Assembly of a Micro- and Macroporous Hydrogen-Bonded Organic Framework with Tailored Single-Crystal Size.
Halliwell CA, Dann SE, Ferrando-Soria J, Plasser F, Yendall K, Ramos-Fernandez EV, Vladisavljević GT, Elsegood MRJ, Fernandez A. Halliwell CA, et al. Among authors: plasser f. Angew Chem Int Ed Engl. 2022 Nov 21;61(47):e202208677. doi: 10.1002/anie.202208677. Epub 2022 Oct 19. Angew Chem Int Ed Engl. 2022. PMID: 36161683 Free PMC article.
Multireference Approaches for Excited States of Molecules.
Lischka H, Nachtigallová D, Aquino AJA, Szalay PG, Plasser F, Machado FBC, Barbatti M. Lischka H, et al. Among authors: plasser f. Chem Rev. 2018 Aug 8;118(15):7293-7361. doi: 10.1021/acs.chemrev.8b00244. Epub 2018 Jul 24. Chem Rev. 2018. PMID: 30040389
76 results