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Year Number of Results
2005 1
2006 1
2007 2
2008 1
2011 4
2012 5
2013 2
2014 3
2015 6
2016 11
2017 5
2018 4
2019 3
2020 4
2021 5
2022 6
2023 3
2024 1

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62 results

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Page 1
Nonadiabatic dynamics: The SHARC approach.
Mai S, Marquetand P, González L. Mai S, et al. Among authors: marquetand p. Wiley Interdiscip Rev Comput Mol Sci. 2018 Nov-Dec;8(6):e1370. doi: 10.1002/wcms.1370. Epub 2018 May 9. Wiley Interdiscip Rev Comput Mol Sci. 2018. PMID: 30450129 Free PMC article. Review.
Long-Lived Electronic Coherences in Molecules.
Kaufman B, Marquetand P, Rozgonyi T, Weinacht T. Kaufman B, et al. Among authors: marquetand p. Phys Rev Lett. 2023 Dec 29;131(26):263202. doi: 10.1103/PhysRevLett.131.263202. Phys Rev Lett. 2023. PMID: 38215370
Photo-Initiated Cobalt-Catalyzed Radical Olefin Hydrogenation.
Sang S, Unruh T, Demeshko S, Domenianni LI, van Leest NP, Marquetand P, Schneck F, Würtele C, de Zwart FJ, de Bruin B, González L, Vöhringer P, Schneider S. Sang S, et al. Among authors: marquetand p. Chemistry. 2021 Dec 6;27(68):16978-16989. doi: 10.1002/chem.202101705. Epub 2021 Jul 20. Chemistry. 2021. PMID: 34156122 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: marquetand p. 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.
Nonadiabatic Forward Flux Sampling for Excited-State Rare Events.
Reiner MM, Bachmair B, Tiefenbacher MX, Mai S, González L, Marquetand P, Dellago C. Reiner MM, et al. Among authors: marquetand p. J Chem Theory Comput. 2023 Mar 28;19(6):1657-1671. doi: 10.1021/acs.jctc.2c01088. Epub 2023 Mar 1. J Chem Theory Comput. 2023. PMID: 36856706 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: marquetand p. 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.
62 results