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Luis Manuel Frutos
Luis Manuel Frutos
University of Alcala (Physical Chemistry)
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Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
F Aquilante, J Autschbach, RK Carlson, LF Chibotaru, MG Delcey, ...
Journal of computational chemistry 37 (5), 506-541, 2016
12572016
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
3912019
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
2952007
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
1772011
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 Ferré, ...
Journal of chemical theory and computation 10 (8), 3074-3084, 2014
1622014
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
1021999
E/Z Photochemical switches: syntheses, properties and applications
C Garcia-Iriepa, M Marazzi, LM Frutos, D Sampedro
RSC advances 3 (18), 6241-6266, 2013
862013
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
862000
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
802008
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
762001
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
752002
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
732008
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
552010
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
532015
Chiral hydrogen bond environment providing unidirectional rotation in photoactive molecular motors
C García-Iriepa, M Marazzi, F Zapata, A Valentini, D Sampedro, LM Frutos
The journal of physical chemistry letters 4 (9), 1389-1396, 2013
532013
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
492002
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
422016
Theoretical determination of the singlet→ singlet and singlet→ triplet electronic spectra, lowest ionization potentials, and electron affinity of cyclooctatetraene
LM Frutos, O Castano, M Merchán
The Journal of Physical Chemistry A 107 (28), 5472-5478, 2003
412003
Synthesis, optical properties, and regioselective functionalization of 4a-Aza-10a-boraphenanthrene
A Abengozar, P García-García, D Sucunza, LM Frutos, O Castano, ...
Organic letters 19 (13), 3458-3461, 2017
372017
Monocyclopentadienyl and a nsa-Monocyclopentadienylalkoxo Complexes of Titanium Containing the 2, 2 ‘-Methylenebis (6-tert-butyl-4-methylphenoxo) Ligand. Synthesis …
M González-Maupoey, T Cuenca, LM Frutos, O Castaño, E Herdtweck
Organometallics 22 (13), 2694-2704, 2003
372003
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Artículos 1–20