Publicaciones en colaboración con investigadores/as de Università degli Studi di Siena (15)

2019

  1. OpenMolcas: From Source Code to Insight

    Journal of Chemical Theory and Computation, Vol. 15, Núm. 11, pp. 5925-5964

  2. Photosensitized Retinal Isomerization in Rhodopsin Mediated by a Triplet State

    ChemPhotoChem, Vol. 3, Núm. 9, pp. 925-932

2017

  1. Optomechanical Control of Quantum Yield in Trans–Cis Ultrafast Photoisomerization of a Retinal Chromophore Model

    Angewandte Chemie International, Vol. 56, Núm. 14, pp. 3842-3846

2016

  1. Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

    Journal of Computational Chemistry, Vol. 37, Núm. 5, pp. 506-541

  2. Probing the Photodynamics of Rhodopsins with Reduced Retinal Chromophores

    Journal of Chemical Theory and Computation, Vol. 12, Núm. 2, pp. 839-850

2015

  1. Directionality of double-bond photoisomerization dynamics induced by a single stereogenic center

    Journal of Physical Chemistry Letters, Vol. 6, Núm. 4, pp. 599-604

  2. Mechanical Forces Alter Conical Intersections Topology

    Journal of Chemical Theory and Computation, Vol. 11, Núm. 8, pp. 3740-3745

2014

  1. Shape of multireference, equation-of-motion coupled-cluster, and density functional theory potential energy surfaces at a conical intersection

    Journal of Chemical Theory and Computation, Vol. 10, Núm. 8, pp. 3074-3084

2011

  1. The ultrafast photoisomerizations of rhodopsin and bathorhodopsin are modulated by bond length alternation and HOOP driven electronic effects

    Journal of the American Chemical Society, Vol. 133, Núm. 10, pp. 3354-3364

2010

  1. Modeling, preparation, and characterization of a dipole moment switch driven by Z/E photoisomerization

    Journal of the American Chemical Society, Vol. 132, Núm. 27, pp. 9310-9319

2008

  1. Relationship between the excited state relaxation paths of rhodopsin and isorhodopsin

    Journal of the American Chemical Society, Vol. 130, Núm. 11, pp. 3382-3388

2007

  1. The role of intersection space segments in photochemical reactions

    AIP Conference Proceedings

  2. The role of the intersection space in the photochemistry of tricyclo[3.3.0.02,6]octa-3,7-diene

    Journal of Physical Chemistry A, Vol. 111, Núm. 15, pp. 2830-2838

  3. Tracking the excited-state time evolution of the visual pigment with multiconfigurational quantum chemistry

    Proceedings of the National Academy of Sciences of the United States of America, Vol. 104, Núm. 19, pp. 7764-7769

2002

  1. Cyclooctatetraene computational photo- and thermal chemistry: A reactivity model for conjugated hydrocarbons

    Journal of the American Chemical Society, Vol. 124, Núm. 46, pp. 13770-13789