Publicaciones en las que colabora con Obis Dionisio Castaño González (37)

2021

  1. Thermal and Mechanochemical Tuning of the Porphyrin Singlet-Triplet Gap for Selective Energy Transfer Processes: A Molecular Dynamics Approach

    Journal of Chemical Theory and Computation, Vol. 17, Núm. 9, pp. 5429-5439

  2. [10]annulene: Electrocyclization mechanisms

    Journal of Computational Chemistry, Vol. 42, Núm. 16, pp. 1150-1158

2020

  1. How mechanical forces can modulate the metal affinity and selectivity of metal binding sites in proteins

    Metallomics, Vol. 12, Núm. 3, pp. 363-370

2017

  1. Synthesis, Optical Properties, and Regioselective Functionalization of 4a-Aza-10a-boraphenanthrene

    Organic Letters, Vol. 19, Núm. 13, pp. 3458-3461

2014

  1. Definition and determination of the triplet-triplet energy transfer reaction coordinate

    Journal of Chemical Physics, Vol. 140, Núm. 3

2012

  1. Modulating nitric oxide release by S-nitrosothiol photocleavage: Mechanism and substituent effects

    Journal of Physical Chemistry A, Vol. 116, Núm. 26, pp. 7039-7049

  2. On the mechanism of the photocyclization of azadienes

    Tetrahedron, Vol. 68, Núm. 2, pp. 730-736

  3. Structural substituent effect in the excitation energy of a chromophore: Quantitative determination and application to S-nitrosothiols

    Journal of Chemical Theory and Computation, Vol. 8, Núm. 9, pp. 3293-3302

2011

  1. Efecto de la radiación ultravioleta sobre proteínas: un estudio computacional

    Terceras Jornadas de Jóvenes Investigadores de la Universidad de Alcalá

  2. First principles study of photostability within hydrogen-bonded amino acids

    Physical Chemistry Chemical Physics

2010

  1. Photoinduced proton transfer as a possible mechanism for highly efficient excited-state deactivation in proteins

    Journal of Physical Chemistry Letters, Vol. 1, Núm. 1, pp. 425-428

  2. Regioselective synthesis of 1,2- And l,3-Di(silylamido)cyclopentadienyl zirconium complexes

    Organometallics, Vol. 29, Núm. 1, pp. 263-268

  3. Trapping unstable terminal M-O multiple bonds of monocyclopentadienyl niobium and tantalum complexes with Lewis acids

    Inorganic Chemistry, Vol. 49, Núm. 22, pp. 10642-10648

2008

  1. Olefin isomerisation versus hydrozirconation: A case of a stable β-hydrogen-containing Zr-alkyl derivative

    Dalton Transactions, pp. 2670-2673

2007

  1. Alkylmono(cyclopentadienyl)titanium complexes containing the 2,2′-methylenebis(6-tert-butyl-4-methylphenoxido) ligand - Studies on the nature of the catalytic species present in α-olefin polymerisation processes

    European Journal of Inorganic Chemistry, pp. 147-161

  2. New computational approaches in the study of nonvertical triplet energy transfer

    AIP Conference Proceedings

  3. New valley ridge inflection point associated to the bifurcation of a valley on potential energy surfaces

    International Journal of Quantum Chemistry, Vol. 107, Núm. 14, pp. 2687-2696

  4. The role of intersection space segments in photochemical reactions

    AIP Conference Proceedings

  5. 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

2005

  1. A new algorithm for predicting triplet-triplet energy-transfer activated complex coordinate in terms of accurate potential-energy surfaces

    Journal of Chemical Physics, Vol. 123, Núm. 10