Now showing items 21-40 of 103

    • Communication: Selection rules for tunneling splitting of vibrationally excited levels 

      Siebrand, Willem; Smedarchina, Zorka; Fernández-Ramos, Antonio (AIP Publishing, 2013-07-08)
      Five symmetry-based selection rules are formulated that relate the tunneling splitting of a vibrationally excited level to that of the ground level in molecules with a symmetric double-minimum potential. The rules, which ...
    • Zero-Point Tunneling Splittings in Compounds with Multiple Hydrogen Bonds Calculated by the Rainbow Instanton Method 

      Smedarchina, Zorka; Siebrand, Willem; Fernández-Ramos, Antonio (American Chemical Society, 2013-10-04)
      Zero-point tunneling splittings are calculated, and the values are compared with the experimentally observed values for four compounds in which the splittings are due to multiple-proton transfer along hydrogen bonds. These ...
    • New interpretation of proton and deuteron tunneling in 2'-methylacetophenone 

      Fernández-Ramos, Antonio; Siebrand, Willem; Smedarchina, Zorka (Elsevier, 2013-10-24)
      The enol–keto transition rate constants in 2′-methylacetophenone observed by Grellmann et al. are calculated from first principles. The results reinterpret the proposed mechanism and show that proton tunneling is preceded ...
    • Magnetic Field Induced Transition in Vanadium Spinels 

      Mun, E.D.; Chern, Gia-Wei; Pardo, Victor; Rivadulla, Francisco; Sinclair, R.; Zhou, Haidong; Zapf, Vivien; Batista, Cristian D. (2014)
      We study vanadium spinels AV2O4 (A=Cd,Mg) in pulsed magnetic fields up to 65 T. A jump in magnetization at μ0H≈40 T is observed in the single-crystal MgV2O4, indicating a field induced quantum phase transition between ...
    • Photophysical study of Thioflavin T as fluorescence marker of amyloid fibrils 

      Freire Rodríguez, Sonia; Araujo, Marcus H. de; Al-Soufi, Wajih; Novo Rodríguez, María de la Merced (Elsevier, 2014)
      Thioflavin T is a highly sensitive fluorescent marker of amyloid fibrils that has been widely used for in vitro biomedical assays. However, neither its complex photophysical behavior nor its binding mode to amyloid fibrils ...
    • Thermoelectric properties of heavy-element doped CrN 

      Quintela, C. X.; Rodríguez-González, Benito; Rivadulla, Francisco (AIP Publishing, 2014)
      CrN was doped with Mo and W to study the effect of heavy elements alloying on its thermoelectric properties. An spontaneous phase segregation into Mo- and W-rich regions was observed even at the lowest concentrations probed ...
    • Moderately Strong Photoacid Dissociates in Alcohols with High Transient Concentration of the Proton-Transfer Contact Pair 

      Brenlla, Alfonso; Veiga Gutiérrez, Manoel; Ríos Rodríguez, M. Carmen; Rodríguez-Prieto, Flor; Mosquera González, Manuel; Pérez Lustres, José Luis (American Chemical Society, 2014)
      Proton transfer from strong photoacids to hydroxylic solvents is much under debate. Experimentally, the main issue stems from relaxation and diffusion processes that are concomitant with ultrafast proton transfer and blur ...
    • Anomalous and planar Nernst effects in thin films of the half-metallic ferromagnet La2/3Sr1/3 MnO3 

      Bui, Cong Tinh; Rivadulla, Francisco (APS Physics, 2014)
      We report the planar and anomalous Nernst effects in epitaxial thin films of spin polarized La2/3Sr1/3MnO3. The thermal counterpart of the anomalous Hall effect in this material (i.e., the anomalous Nernst effect) shows ...
    • In Vivo Theranostics at the Peri-Infarct Region in Cerebral Ischemia 

      Agulla Freire, Jesús; Brea López, David; Campos Pérez, Francisco; Sobrino Moreiras, Tomás; Argibay González, Bárbara; Al-Soufi, Wajih; Blanco González, Miguel; Castillo Sánchez, José Antonio; Ramos Cabrer, Pedro (Ivyspring International Publisher, 2014)
      The use of theranostics in neurosciences has been rare to date because of the limitations imposed on the free delivery of substances to the brain by the blood-brain barrier. Here we report the development of a theranostic ...
    • Theoretical Kinetics Study of the F(2P) + NH3 Hydrogen Abstraction Reaction 

      Espinosa-García, Joaquín; Fernández-Ramos, Antonio; Suleimanov, Y. V.; Corchado, J.C. (American Chemical Society, 2014-01-02)
      The hydrogen abstraction reaction of fluorine with ammonia represents a true chemical challenge because it is very fast, is followed by secondary abstraction reactions, which are also extremely fast, and presents an ...
    • Calculation of the two-dimensional non-separable partition function for two molecular systems 

      Simón-Carballido, Luis; Fernández-Ramos, Antonio (Springer, 2014-04-02)
      We present the application of an accurate quantum treatment, called two-dimensional non-separable (2D-NS), to the calculation of internal rotation partition functions of molecules with two rotors. This methodology involves ...
    • Accounting for conformational flexibility and torsional anharmonicity in the H + CH3CH2OH hydrogen abstraction reactions: A multi-path variational transition state theory study 

      Meana Pañeda, Rubén; Fernández Ramos, Antonio (AIP Publishing, 2014-05-06)
      This work reports a detailed theoretical study of the hydrogen abstraction reactions from ethanol by atomic hydrogen. The calculated thermal rate constants take into account torsional anharmonicity and conformational ...
    • A theoretical study of ternary indole–cation–anion complexes 

      Carrazana García, Jorge Antonio; Cabaleiro Lago, Enrique Manuel; Campo Cacharrón, Alba; Rodríguez Otero, Jesús (Royal Society of Chemistry, 2014-09-03)
      The simultaneous interactions of an anion and a cation with a π system were investigated by MP2 and M06-2X theoretical calculations. Indole was chosen as a model π system for its relevance in biological environments. Two ...
    • Multidimensional Hamiltonian for tunneling with position-dependent mass 

      Fernández-Ramos, Antonio; Smedarchina, Zorka; Siebrand, Willem (APS Physics, 2014-09-15)
      A multidimensional Hamiltonian for tunneling is formulated, based on the mode with imaginary frequency of the transition state as a reaction coordinate. To prepare it for diagonalization, it is transformed into a lower-dimension ...
    • Tunneling splitting in double-proton transfer: Direct diagonalization results for porphycene 

      Smedarchina, Zorka; Siebrand, Willem; Fernández-Ramos, Antonio (AIP Publishing, 2014-11-05)
      Zero-point and excited level splittings due to double-proton tunneling are calculated for porphycene and the results are compared with experiment. The calculation makes use of a multidimensional imaginary-mode Hamiltonian, ...
    • Fluorescence-Labeled Bis-benzamidines as Fluorogenic DNA Minor-Groove Binders: Photophysics and Binding Dynamics 

      Bordello Malde, Jorge; Sánchez López, Mateo Isidro; Vázquez Sentís, Marco Eugenio; Mascareñas Cid, José Luis; Al-Soufi, Wajih; Novo Rodríguez, María de la Merced (WILEY-VCH Verlag GmbH, 2014-11-21)
      In recent decades there has been great interest in the design of highly sensitive sequence-specific DNA binders. The eligibility of the binder depends on the magnitude of the fluorescence increase upon binding, related to ...
    • Aromatic Amino Acids-Guanidinium Complexes through Cation-π Interactions 

      Trujillo, Cristina; Rodríguez Sanz, Ana Angustias; Rozas, Isabel (MDPI, 2015)
      Continuing with our interest in the guanidinium group and the different interactions than can establish, we have carried out a theoretical study of the complexes formed by this cation and the aromatic amino acids (phenylalanine, ...
    • Excited-State Proton and Charge Transfer in Protonated Amino and Methylated Derivatives of 2-(2′-Hydroxyphenyl)benzimidazole 

      Ríos Vázquez, Sonia; Pérez Lustres, José Luis; Rodríguez-Prieto, Flor; Mosquera González, Manuel; Ríos Rodríguez, M. Carmen (American Chemical Society, 2015)
      We studied the excited-state behavior of a family of mono- and diprotonated derivatives of 2-phenylbenzimidazole in different solvents, using steady-state and time-resolved fluorescence spectroscopy. The species investigated ...
    • Fluorescence Emission of Pyrene in Surfactant Solutions 

      Piñeiro Maseda, Lucas; Novo Rodríguez, María de la Merced; Al-Soufi, Wajih (Elsevier, 2015)
      The systematic description of the complex photophysical behavior of pyrene in surfactant solutions in combination with a quantitative model for the surfactant concentrations reproduces with high accuracy the steady-state ...
    • Towards Ratiometric Sensing of Amyloid Fibrils In Vitro 

      Freire Rodríguez, Sonia; Rodríguez Prieto, María de la Flor; Ríos Rodríguez, María del Carmen; Penedo Esteiro, Juan Carlos; Al-Soufi, Wajih; Novo Rodríguez, María de la Merced (Wiley, 2015)
      The aggregation of amyloid‐β peptide and its accumulation in the human brain has an important role in the etiology of Alzheimer’s disease. Thioflavin T has been widely used as a fluorescent marker for these amyloid aggregates. ...





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