Artigos (5) Publicacións nas que participase algún/ha investigador/a Ver datos de investigación referenciados.

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filter_list Tipo (agr.) Artigos Desde o ano 2014 Ata o ano 2014 Physical and Theoretical Chemistry

2014

  1. Calculation of the two-dimensional non-separable partition function for two molecular systems

    Journal of Molecular Modeling, Vol. 20, Núm. 4

  2. Electronegativity estimator built on QTAIM-based domains of the bond electron density

    Journal of Computational Chemistry, Vol. 35, Núm. 13, pp. 978-985

  3. Theoretical kinetics study of the F(2P) + NH3 hydrogen abstraction reaction

    Journal of Physical Chemistry A, Vol. 118, Núm. 3, pp. 554-560

  4. Tunneling splitting in double-proton transfer: Direct diagonalization results for porphycene

    Journal of Chemical Physics, Vol. 141, Núm. 17

  5. Water interaction with ion pairs from ionic liquids. Computational study and performance assessment of several common functionals

    Chemical Physics Letters, Vol. 593, pp. 181-188