List of Publications

Scientific papers

  1. Density functional study of small neutral bismuth clusters,
    Julen Larrucea, Jaakko Akola and R. O. Jones

  2. Parametrization of the classical force field for Iron oxide/hydroxides,
    Julen Larrucea, Steffen Lid and Lucio Colombi Ciacchi

  3. Denstiy functional study of Cu2+– phenylalanine complex under micro-solvated environment
    A. Ganesan, J. Dreyer, F. Wang, J. Akola, J. Larrucea
    J. Mol. Grap. Mod. 45, 180–191 (2013)

  4. Nucleus-driven crystallization of amorphous GST-225: Order from disorder,
    J. Kalikka, J. Akola, J. Larrucea and R. O. Jones
    Phys. Rev. B 86, 144113 (2012)

  5. Ordering the amorphous – Structures in PBD LED materials,
    F. Emmerling, I. Orgzall, B. Dietzel, B. Schulz, J. Larrucea
    J. Mol. Str. 1030, 209 (2012)

  6. Solvent effect on Cation-π interactions with Al+3,
    Julen Larrucea
    J. Mol. Mod. 18, 4349 (2012)

  7. Car-Parrinello molecular dynamics study of the coordination on Al3+ (aq),
    Julen Larrucea
    Phys. Scr. 84, 045305 (2011)

  8. Polymorphism in phase-change materials: melt-quenched and as-deposited amorphous structures in Ge2Sb2Te5 from density functional calculations,
    J. Akola, J. Larrucea, and R. O. Jones
    Phys. Rev. B 83, 094113 (2011)

  9. Polymorphism in amorphous Ge2Sb2Te5: comparison of melt-quenched and as-deposited structures,
    E*PCOS 2010 Proceedings, European Phase Change and Ovonics Symposium, Politecnico di Milano, pp. 126-133 (2010)
    J. Akola, J. Larrucea and R. O. Jones

  10. Ab Initio Study of Microsolvated Al3+-Aromatic Amino Acid Complexes,
    J. Larrucea, E. Rezabal, T. Marino, N. Russo and J. M. Ugalde
    J. Phys. Chem. B, 2010, 114 (27), pp 9017-9022
    DOI: 10.1021/jp101874p

  11. “Ab Initio Molecular Dynamics Study of a Mixture of HF(aq) and HCl(aq)”,
    Kari Laasonen, Julen Larrucea, and Atte Sillämpää
    J. Phys. Chem. B; 2006; 110(25) pp 12699 – 12706
    DOI: 10.1021/jp054876+



  1. “ESPA 2008 Poster”,
    6th Congress on Electronic Structure: Principles and Applications. 2008.


  1. “Ab-Initio Molecular Dynamics Study of Structural Modifications at Aromatic Aminoacids Triggered by Al(III) “,
    DEA/IZO thesis, for the degree of advances studies.
    Zuzendaria: Prof. Jesus M. Ugalde. UPV/EHU 2007 [English]

  2. “Car-Parrinello molecular dynamics studies of aqueous HCl and HF mixture “,
    Laasonen K, Larrucea J
    306-COMP Part 1 MAR 13 2005