Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic tableF Aquilante, J Autschbach, RK Carlson, LF Chibotaru, MG Delcey, ...
Journal of computational chemistry 37 (5), 506-541, 2016
1540 2016 OpenMolcas: From source code to insight I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ...
Journal of chemical theory and computation 15 (11), 5925-5964, 2019
874 2019 Tracking the excited-state time evolution of the visual pigment with multiconfigurational quantum chemistry LM Frutos, T Andruniów, F Santoro, N Ferré, M Olivucci
Proceedings of the National Academy of Sciences 104 (19), 7764-7769, 2007
329 2007 Shape of multireference, equation-of-motion coupled-cluster, and density functional theory potential energy surfaces at a conical intersection S Gozem, F Melaccio, A Valentini, M Filatov, M Huix-Rotllant, N Ferre, ...
Journal of chemical theory and computation 10 (8), 3074-3084, 2014
212 2014 The ultrafast photoisomerizations of rhodopsin and bathorhodopsin are modulated by bond length alternation and HOOP driven electronic effects I Schapiro, MN Ryazantsev, LM Frutos, N Ferré, R Lindh, M Olivucci
Journal of the American Chemical Society 133 (10), 3354-3364, 2011
198 2011 E/Z Photochemical switches: syntheses, properties and applications C Garcia-Iriepa, M Marazzi, LM Frutos, D Sampedro
RSC advances 3 (18), 6241-6266, 2013
110 2013 Organic thermochemistry at high ab initio levels. 1. A G2 (MP2) and G2 study of cyclic saturated and unsaturated hydrocarbons (including aromatics) R Notario, O Castano, JLM Abboud, R Gomperts, LM Frutos, R Palmeiro
The Journal of Organic Chemistry 64 (25), 9011-9014, 1999
105 1999 Organic thermochemistry at high ab initio levels. 3. A G3 study of cyclic saturated and unsaturated hydrocarbons (including aromatics) R Notario, O Castano, R Gomperts, LM Frutos, R Palmeiro
The Journal of Organic Chemistry 65 (14), 4298-4302, 2000
91 2000 Cyclooctatetraene computational photo-and thermal chemistry: A reactivity model for conjugated hydrocarbons M Garavelli, F Bernardi, A Cembran, O Castano, LM Frutos, M Merchán, ...
Journal of the American Chemical Society 124 (46), 13770-13789, 2002
88 2002 Photochemistry of hydrogen-bonded aromatic pairs: Quantum dynamical calculations for the pyrrole–pyridine complex Z Lan, LM Frutos, AL Sobolewski, W Domcke
Proceedings of the National Academy of Sciences 105 (35), 12707-12712, 2008
86 2008 Ab initio based exploration of the potential energy surface for the double proton transfer in the first excited singlet electronic state of the 7-azaindole dimer M Moreno, A Douhal, JM Lluch, O Castaño, LM Frutos
The Journal of Physical Chemistry A 105 (15), 3887-3893, 2001
80 2001 Relationship between the excited state relaxation paths of rhodopsin and isorhodopsin A Strambi, PB Coto, LM Frutos, N Ferré, M Olivucci
Journal of the American Chemical Society 130 (11), 3382-3388, 2008
78 2008 Chiral hydrogen bond environment providing unidirectional rotation in photoactive molecular motors C Garcia-Iriepa, M Marazzi, F Zapata, A Valentini, D Sampedro, LM Frutos
The journal of physical chemistry letters 4 (9), 1389-1396, 2013
69 2013 Directionality of double-bond photoisomerization dynamics induced by a single stereogenic center G Marchand, J Eng, I Schapiro, A Valentini, LM Frutos, E Pieri, M Olivucci, ...
The Journal of Physical Chemistry Letters 6 (4), 599-604, 2015
65 2015 Modeling, Preparation, and Characterization of a Dipole Moment Switch Driven by Z /E Photoisomerization A Melloni, R Rossi Paccani, D Donati, V Zanirato, A Sinicropi, ML Parisi, ...
Journal of the American Chemical Society 132 (27), 9310-9319, 2010
62 2010 Probing the photodynamics of rhodopsins with reduced retinal chromophores M Manathunga, X Yang, HL Luk, S Gozem, LM Frutos, A Valentini, ...
Journal of Chemical Theory and Computation 12 (2), 839-850, 2016
56 2016 Role of bifurcation in the bond shifting of cyclooctatetraene O Castano, R Palmeiro, LM Frutos, J Luisandrés
Journal of computational chemistry 23 (7), 732-736, 2002
53 2002 Synthesis, optical properties, and regioselective functionalization of 4a-aza-10a-boraphenanthrene A Abengózar, P García-García, D Sucunza, LM Frutos, O Castaño, ...
Organic Letters 19 (13), 3458-3461, 2017
52 2017 A theory of nonvertical triplet energy transfer in terms of accurate potential energy surfaces: The transfer reaction from LM Frutos, O Castano, JL Andrés, M Merchán, AU Acuna
The Journal of chemical physics 120 (3), 1208-1216, 2004
47 2004 Hydantoin-based molecular photoswitches D Martinez-Lopez, ML Yu, C García-Iriepa, PJ Campos, LM Frutos, ...
The Journal of Organic Chemistry 80 (8), 3929-3939, 2015
44 2015 