List of Publications

Scientific papers

  1. Structure and dynamics in liquid bismuth and Bin clusters: A density functional study
    Julen Larrucea, Jaakko Akola and R. O. Jones
    J. Chem. Phys. 141, 194503 (2014)
  2. Parametrization of a classical force field for iron oxyhydroxide/water interfaces based on Density Functional Theory calculations
    Julen Larrucea, Steffen Lid and Lucio Colombi Ciacchi
    Computational Materials Science, V. 92, 343 (2014)
  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