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Ultrafast electronic relaxation pathways of the molecular photoswitch quadricyclane.
Borne KD, Cooper JC, Ashfold MNR, Bachmann J, Bhattacharyya S, Boll R, Bonanomi M, Bosch M, Callegari C, Centurion M, Coreno M, Curchod BFE, Danailov MB, Demidovich A, Di Fraia M, Erk B, Faccialà D, Feifel R, Forbes RJG, Hansen CS, Holland DMP, Ingle RA, Lindh R, Ma L, McGhee HG, Muvva SB, Nunes JPF, Odate A, Pathak S, Plekan O, Prince KC, Rebernik P, Rouzée A, Rudenko A, Simoncig A, Squibb RJ, Venkatachalam AS, Vozzi C, Weber PM, Kirrander A, Rolles D. Borne KD, et al. Among authors: lindh r. Nat Chem. 2024 Apr;16(4):499-505. doi: 10.1038/s41557-023-01420-w. Epub 2024 Feb 2. Nat Chem. 2024. PMID: 38307994 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, Yang X, Ya… See abstract for full author list ➔ Li Manni G, et al. Among authors: lindh r. 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.
Simulation Reveals the Chameleonic Behavior of Macrocycles.
Sethio D, Poongavanam V, Xiong R, Tyagi M, Duy Vo D, Lindh R, Kihlberg J. Sethio D, et al. Among authors: lindh r. J Chem Inf Model. 2023 Jan 9;63(1):138-146. doi: 10.1021/acs.jcim.2c01093. Epub 2022 Dec 23. J Chem Inf Model. 2023. PMID: 36563083 Free PMC article.
Regularized CASPT2: an Intruder-State-Free Approach.
Battaglia S, Fransén L, Fdez Galván I, Lindh R. Battaglia S, et al. Among authors: lindh r. J Chem Theory Comput. 2022 Aug 9;18(8):4814-4825. doi: 10.1021/acs.jctc.2c00368. Epub 2022 Jul 25. J Chem Theory Comput. 2022. PMID: 35876618 Free PMC article.
121 results