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Page 1
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: valentini a. 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.
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: valentini a. 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: valentini a. 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
Origin of Fluorescence in 11-cis Locked Bovine Rhodopsin.
Laricheva EN, Gozem S, Rinaldi S, Melaccio F, Valentini A, Olivucci M. Laricheva EN, et al. Among authors: valentini a. J Chem Theory Comput. 2012 Aug 14;8(8):2559-63. doi: 10.1021/ct3002514. Epub 2012 Jul 31. J Chem Theory Comput. 2012. PMID: 26592102
Probing the Photodynamics of Rhodopsins with Reduced Retinal Chromophores.
Manathunga M, Yang X, Luk HL, Gozem S, Frutos LM, Valentini A, Ferrè N, Olivucci M. Manathunga M, et al. Among authors: valentini a. J Chem Theory Comput. 2016 Feb 9;12(2):839-50. doi: 10.1021/acs.jctc.5b00945. Epub 2016 Jan 6. J Chem Theory Comput. 2016. PMID: 26640959
Modern quantum chemistry with [Open]Molcas.
Aquilante F, Autschbach J, Baiardi A, Battaglia S, Borin VA, Chibotaru LF, Conti I, De Vico L, Delcey M, Fdez Galván I, Ferré N, Freitag L, Garavelli M, Gong X, Knecht S, Larsson ED, Lindh R, Lundberg M, Malmqvist PÅ, Nenov A, Norell J, Odelius M, Olivucci M, Pedersen TB, Pedraza-González L, Phung QM, Pierloot K, Reiher M, Schapiro I, Segarra-Martí J, Segatta F, Seijo L, Sen S, Sergentu DC, Stein CJ, Ungur L, Vacher M, Valentini A, Veryazov V. Aquilante F, et al. Among authors: valentini a. J Chem Phys. 2020 Jun 7;152(21):214117. doi: 10.1063/5.0004835. J Chem Phys. 2020. PMID: 32505150
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: valentini a. J Chem Theory Comput. 2015 Aug 11;11(8):3740-5. doi: 10.1021/acs.jctc.5b00375. J Chem Theory Comput. 2015. PMID: 26574456
571 results