Publications

ZORA Publication List

Publications

• 2011

  • Journal Article

    • Ding, Yumeng; Iannuzzi, Marcella; Hutter, Jürg (2011). Investigation of h-BN/Rh(111) nanomesh interacting with water and atomic hydrogen. CHIMIA International Journal for Chemistry, 65(4):256-259.

• 2010

  • Journal Article

    • Brugger, T; Ma, H; Iannuzzi, M; Berner, S; Winkler, A; Hutter, J; Osterwalder, J; Greber, T (2010). Nanotexture switching of single-layer hexagonal boron nitride on rhodium by intercalation of hydrogen atoms. Angewandte Chemie Internationale Edition, 49(35):6120-6124.
    • Ma, H; Brugger, T; Berner, S; Ding, Y; Iannuzzi, M; Hutter, J; Osterwalder, J; Greber, T (2010). Nano-ice on boron nitride nanomesh: accessing proton disorder. ChemPhysChem, 11(2):399-403.
    • Santarossa, G; Vargas, A; Iannuzzi, M; Baiker, A (2010). Free energy surface of two- and three-dimensional transitions of Au 12 nanoclusters obtained by ab initio metadynamics. Physical Review B, 81(17):174205.

• 2009

  • Journal Article

    • Vargas, A; Santarossa, G; Iannuzzi, M; Baiker, A (2009). Fluxionality of gold nanoparticles investigated by Born-Oppenheimer molecular dynamics. Physical Review. B, Condensed Matter and Materials Physics, 80(19):195421.
    • Weber, V; Iannuzzi, M; Giani, S; Hutter, J; Declerck, R; Waroquier, M (2009). Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method. Journal of Chemical Physics, 131(1):014106.

• 2008

  • Journal Article

    • Santarossa, Gianluca; Vargas, Angelo; Iannuzzi, Marcella; Pignedoli, Carlo A; Passerone, Daniele; Baiker, Alfons (2008). Modeling bulk and surface Pt using the “Gaussian and plane wave” density functional theory formalism: Validation and comparison to k-point plane wave calculations. Journal of Chemical Physics, 129(23):234703.
    • Rodríguez-Fortea, Antonio; Iannuzzi, Marcella (2008). First-Principles Molecular Dynamics Study of the Heterogeneous Reduction of NO2 on Soot Surfaces. Journal of Physical Chemistry C, 112(49):19642-19648.
    • Iannuzzi, Marcella (2008). X-ray absorption spectra of hexagonal ice and liquid water by all-electron Gaussian and augmented plane wave calculations. Journal of Chemical Physics, 128(20):204506.
    • Vargas, Angelo; Santarossa, Gianluca; Iannuzzi, Marcella; Baiker, Alfons (2008). Chiral Recognition on Catalytic Surfaces: Theoretical Insight in a Biomimetic Heterogeneous Catalytic System. Journal of Physical Chemistry C, 112(27):10200-10208.

• 2007

  • Journal Article

    • Iannuzzi, M; Hutter, J (2007). Inner-shell spectroscopy by the Gaussian and augmented plane wave method. Physical Chemistry Chemical Physics (PCCP), 9(13):1599-1610.
    • Rodríguez-Fortea, Antonio; Iannuzzi, Marcella; Parrinello, Michele (2007). Ab Initio Molecular Dynamics Study of Heterogeneous Nitric Acid Decomposition Reactions on Graphite Surfaces. Journal of Physical Chemistry C, 111(5):2251-2258.
    • Urakawa, A; Iannuzzi, M; Hutter, J; Baiker, A (2007). Towards a rational design of ruthenium CO2 hydrogenation catalysts by Ab initio metadynamics. Chemistry - A European Journal, 13(24):6828-6840.

• 2006

  • Journal Article

    • Iannuzzi, M (2006). Proton transfer in imidazole-based molecular crystals. Journal of Chemical Physics, 124(20):204710.
    • Park, Jung Mee; Laio, Alessandro; Iannuzzi, Marcella; Parrinello, Michele (2006). Dissociation Mechanism of Acetic Acid in Water. Journal of the American Chemical Society, 128(35):11318-11319.
    • Rodríguez-Fortea, Antonio; Iannuzzi, Marcella; Parrinello, Michele (2006). Ab Initio Molecular Dynamics Study of Heterogeneous Oxidation of Graphite by Means of Gas-Phase Nitric Acid. Journal of Physical Chemistry B, 110(8):3477-3484.
    • Pagliai, M; Iannuzzi, M; Cardini, G; Parrinello, M; Schettino, V (2006). Lithium hydroxide phase transition under high pressure: an ab initio molecular dynamics study. ChemPhysChem, 7(1):141-147.
    • Iannuzzi, M; Kirchner, B; Hutter, J (2006). Density functional embedding for molecular systems. Chemical Physics Letters, 421(1-3):16-20.

• 2005

  • Journal Article

    • Stirling, A; Iannuzzi, M; Parrinello, M; Molnar, F; Bernhart, V; Luinstra, G A (2005). β-Lactone synthesis from epoxide and CO: reaction mechanism revisited. Organometallics, 24(10):2533-2537.
    • Hutter, J; Iannuzzi, M (2005). CPMD: Car-Parrinello molecular dynamics. Zeitschrift für Kristallographie, 220(5/6/20):549-551.
    • Iannuzzi, Marcella; Chassaing, Thomas; Wallman, Thomas; Hutter, Jürg (2005). Ground and excited state density functional calculations with the Gaussian and augmented-plane-wave method. CHIMIA International Journal for Chemistry, 59(7):499-503.

• 2004

  • Journal Article

    • Churakov, Sergey V; Iannuzzi, Marchella; Parrinello, Michele (2004). Ab Initio Study of Dehydroxylation−Carbonation Reaction on Brucite Surface. Journal of Physical Chemistry B, 108(31):11567-11574.
    • Gervasio, Francesco Luigi; Laio, Alessandro; Iannuzzi, Marcella; Parrinello, Michele (2004). Influence of DNA Structure on the Reactivity of the Guanine Radical Cation. Chemistry - A European Journal, 10(19):4846-4852.
    • Iannuzzi, M; Parrinello, M (2004). Proton Transfer in Heterocycle Crystals. Physical Review Letters, 93(2):025901.
    • Stirling, A; Iannuzzi, Marcella; Laio, Alessandro; Parrinello, Michele (2004). Azulene-to-Naphthalene Rearrangement: The Car-Parrinello Metadynamics Method Explores Various Reaction Mechanisms. ChemPhysChem, 5(10):1558-1568.

• 2003

  • Journal Article

    • Iannuzzi, Marcella; Laio, Alessandro; Parrinello, Michele (2003). Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics. Physical Review Letters, 90(23):238302.

• 2002

  • Journal Article

    • Iannuzzi, Marcella; Parrinello, Michele (2002). Wave-function localization in reciprocal space. Physical review. B, 66(15):155209.

• 2001

  • Journal Article

    • Iannuzzi, Marcella; Parrinello, Michele (2001). Efficient k⋅p method for the calculation of total energy and electronic density of states. Physical review. B, 64(23):233104.

Pagination