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Mechanical Forces Alter Conical Intersections Topology.
Rivero D, Valentini A, Fernández-González MÁ, Zapata F, García-Iriepa C, Sampedro D, Palmeiro R, Frutos LM. Rivero D, et al. Among authors: zapata f. J Chem Theory Comput. 2015 Aug 11;11(8):3740-5. doi: 10.1021/acs.jctc.5b00375. J Chem Theory Comput. 2015. PMID: 26574456
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: zapata f. 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
Revisiting the Nonadiabatic Process in 1,2-Dioxetane.
Farahani P, Roca-Sanjuán D, Zapata F, Lindh R. Farahani P, et al. Among authors: zapata f. J Chem Theory Comput. 2013 Dec 10;9(12):5404-11. doi: 10.1021/ct4007844. Epub 2013 Nov 22. J Chem Theory Comput. 2013. PMID: 26592278
185 results