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Table representation of search results timeline featuring number of search results per year.

Year Number of Results
2012 1
2013 2
2014 3
2015 3
2016 9
2017 6
2018 6
2019 8
2020 6
2021 5
2022 3
2023 8
2024 1

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61 results

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Page 1
Nonadiabatic dynamics: The SHARC approach.
Mai S, Marquetand P, González L. Mai S, et al. 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.
Molecular Photochemistry: Recent Developments in Theory.
Mai S, González L. Mai S, et al. Angew Chem Int Ed Engl. 2020 Sep 21;59(39):16832-16846. doi: 10.1002/anie.201916381. Epub 2020 Jun 17. Angew Chem Int Ed Engl. 2020. PMID: 32052547 Free PMC article. Review.
Structural dynamics: general discussion.
Decleva P, Orr-Ewing AJ, Kowalewski M, Kornilov O, Marangos JP, Wörner HJ, Johnson AS, Forbes R, Rolles D, Townsend D, Schalk O, Mai S, Penfold TJ, Miller RJ, Centurion M, Ueda K, Domcke W, Weber PM, Baeck KK, Travnikova O, Liekhus-Schmaltz C, Figueira Nunes JP, Neumark DM, Gessner O, Stolow A, Rudenko A, Mishra PK, Kirrander A, Dowek D, Martín F, Vibók Á, Minitti MP, Stankus B, Burger C. Decleva P, et al. Among authors: mai s. Faraday Discuss. 2016 Dec 16;194:583-620. doi: 10.1039/c6fd90072k. Faraday Discuss. 2016. PMID: 27906385 No abstract available.
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: mai s. 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: mai s. 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.
Particle Swarm Contour Search Algorithm.
Weikert D, Mai S, Mostaghim S. Weikert D, et al. Among authors: mai s. Entropy (Basel). 2020 Apr 2;22(4):407. doi: 10.3390/e22040407. Entropy (Basel). 2020. PMID: 33286181 Free PMC article.
On the population of triplet states of 2-seleno-thymine.
Valverde D, Mai S, Sanches de Araújo AV, Canuto S, González L, Borin AC. Valverde D, et al. Among authors: mai s. Phys Chem Chem Phys. 2021 Mar 11;23(9):5447-5454. doi: 10.1039/d1cp00041a. Phys Chem Chem Phys. 2021. PMID: 33650609
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: mai s. 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: mai s. 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.
61 results