Publications (26) AMAIA SARACIBAR RUIZ DE OCENDA publications

2019

  1. DFT-Assisted Solid-State NMR Characterization of Defects in Li2MnO3

    Inorganic Chemistry, Vol. 58, Núm. 13, pp. 8347-8356

2018

  1. Cross-curricular skills development in final-year dissertation by active and collaborative methodologies

    Interactive Learning Environments, Vol. 26, Núm. 2, pp. 175-188

  2. Enhanced electrochemical performance of Li-rich cathode materials through microstructural control

    Physical Chemistry Chemical Physics, Vol. 20, Núm. 35, pp. 23112-23122

2011

  1. An extension of the molecular simulator GEMS to calculate the signal of crossed beam experiments

    Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

  2. Capture and dissociation in the complex-forming CH(v = 0,1) + D2→ CHD + D, CD2 + H, CD + HD reactions and comparison with CH(v = 0,1) + H2

    Physical Chemistry Chemical Physics, Vol. 13, Núm. 30, pp. 13638-13644

  3. Capture and dissociation in the complex-forming CH+H2→ CH2+H, CH+H2 reactions

    Physical Chemistry Chemical Physics, Vol. 13, Núm. 8, pp. 3421-3428

  4. On the anomaly of the quasiclassical product distributions of the OH + CO → H + CO2 reaction

    Theoretical Chemistry Accounts, Vol. 128, Núm. 4, pp. 727-734

2009

  1. A comparison of the quantum state-specific efficiency of N + N2 reaction computed on different potential energy surfaces

    Physical Chemistry Chemical Physics, Vol. 11, Núm. 11, pp. 1752-1757

  2. A detailed comparison of centrifugal sudden and J-shift estimates of the reactive properties of the N + N2 reaction

    Physical Chemistry Chemical Physics, Vol. 11, Núm. 48, pp. 11456-11462

  3. Effect of the total angular momentum on the dynamics of the H 2+H2 system

    Journal of Physical Chemistry A, Vol. 113, Núm. 52, pp. 14312-14320

2008

  1. Grid computing in time-dependent quantum reactive dynamics

    Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

  2. Modeling the global potential energy surface of the N + N2 reaction from ab initio data

    Physical Chemistry Chemical Physics, Vol. 10, Núm. 18, pp. 2552-2558

  3. Quantum mechanical capture/phase space theory calculation of the rate constants for the complex-forming CH + H2 reaction

    Journal of Physical Chemistry A, Vol. 112, Núm. 49, pp. 12588-12596