Publicacions en què col·labora amb Obis Dionisio Castaño González (34)

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

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. The role of intersection space segments in photochemical reactions

    AIP Conference Proceedings

  4. 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

  2. Carbon dioxide activation assisted by a bis(chlorodimethylsilyl) cyclopentadienyl titanium compound

    Angewandte Chemie - International Edition, Vol. 44, Núm. 36, pp. 5828-5830

  3. Correlated MO study of the low-barrier intramolecular motions in donor - Acceptor ethenes

    Journal of Physical Chemistry A, Vol. 109, Núm. 45, pp. 10388-10395