Publications

ZORA Publication List

Publications

• 2012

  • Journal Article

    • Devynck, Fabien; Iannuzzi, Marcella; Krack, Matthias (2012). Frenkel pair recombinations in UO2: Importance of explicit description of polarizability in core-shell molecular dynamics simulations. Physical review. B, Condensed matter and materials physics, 85(18):184103.
    • Joshi, Sushobhan; Ecija, David; Koitz, Ralph; Iannuzzi, Marcella; Seitsonen, Ari P; Hutter, Juerg; Sachdev, Hermann; Vijayaraghavan, Saranyan; Bischoff, Felix; Seufert, Knud; Barth, Johannes V; Auwaerter, Willi (2012). Boron nitride on Cu(111): an electronically corrugated monolayer. Nano letters, 12(11):5821-5828.
    • Ma, Haifeng; Ding, Yun; Iannuzzi, Marcella; Brugger, Thomas; Berner, Simon; Hutter, Jürg; Osterwalder, Jürg; Greber, Thomas (2012). Chiral Distortion of Confined Ice Oligomers (n= 5,6). Langmuir, 28(43):15246-15250.
    • Ding, Y; Iannuzzi, M; Hutter, J (2012). Nano-ice models for the water aggregates observed on the h-BN/Rh(111) nanomesh. Journal of Physics: Condensed Matter, 24(44):445002.
    • Bonnet, Marie-Laure; Iannuzzi, Marcella; Sebastiani, Daniel; Hutter, Jürg (2012). Local disorder in lithium imide from density functional simulation and NMR spectroscopy. Journal of Physical Chemistry C, 116(35):18577-18583.

• 2011

  • Journal Article

    • Iannuzzi, M; Hutter, J (2011). Comparative study of the nature of chemical bonding of corrugated graphene on Ru(0001) and Rh(111) by electronic structure calculations. Surface Science, 605(15-16):1360-1368.
    • Ding, Y; Iannuzzi, M; Hutter, J (2011). Investigation of Boron Nitride Nanomesh Interacting with Water. Journal of Physical Chemistry C, 115(28):13685-13692.
    • 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.

Pagination