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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: frutos lm. J Chem Theory Comput. 2015 Aug 11;11(8):3740-5. doi: 10.1021/acs.jctc.5b00375. J Chem Theory Comput. 2015. PMID: 26574456
Hydantoin-based molecular photoswitches.
Martínez-López D, Yu ML, García-Iriepa C, Campos PJ, Frutos LM, Golen JA, Rasapalli S, Sampedro D. Martínez-López D, et al. Among authors: frutos lm. J Org Chem. 2015 Apr 17;80(8):3929-39. doi: 10.1021/acs.joc.5b00244. Epub 2015 Apr 6. J Org Chem. 2015. PMID: 25806596
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: frutos lm. 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
Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection.
Gozem S, Melaccio F, Valentini A, Filatov M, Huix-Rotllant M, Ferré N, Frutos LM, Angeli C, Krylov AI, Granovsky AA, Lindh R, Olivucci M. Gozem S, et al. Among authors: frutos lm. J Chem Theory Comput. 2014 Aug 12;10(8):3074-84. doi: 10.1021/ct500154k. Epub 2014 Jun 11. J Chem Theory Comput. 2014. PMID: 26588278
51 results