Publications

ZORA Publication List

Publications

• 2015

  • Journal Article

    • Lunghi, Alessandro; Iannuzzi, Marcella; Sessoli, Roberta; Totti, Federico (2015). Single molecule magnets grafted on gold: magnetic properties from ab initio molecular dynamics. Journal of Materials Chemistry C, 3(28):7294-7304.
    • Gurdal, Yeliz; Luber, Sandra; Hutter, Jürg; Iannuzzi, Marcella (2015). Non-innocent adsorption of Co-pyrphyrin on rutile(110). Physical Chemistry Chemical Physics (PCCP), 17(35):22846-22854.
    • Cun, Huanyao; Iannuzzi, Marcella; Hemmi, Adrian; Osterwalder, Jürg; Greber, Thomas (2015). Ar implantation beneath graphene on Ru(0001): Nanotents and “can-opener” effect. Surface Science, 634:95-102.

• 2014

  • Journal Article

    • Barman, Samir; Khutia, Anupam; Koitz, Ralph; Blacque, Olivier; Furukawa, Hiroyasu; Iannuzzi, Marcella; Yaghi, Omar M; Janiak, Christoph; Hutter, Jürg; Berke, Heinz (2014). Synthesis and hydrogen adsorption properties of internally polarized 2,6-azulenedicarboxylate based metal–organic frameworks. Journal of Materials Chemistry A, 2(44):18823-18830.
    • Cun, Huanyao; Iannuzzi, Marcella; Hemmi, Adrian; Osterwalder, Jürg; Greber, Thomas (2014). Two-Nanometer voids in single-layer hexagonal Boron Nitride: Formation via the "Can-Opener" effect and annihilation by self-healing. ACS Nano, 8(7):7423-7431.
    • Cun, Huanyao; Iannuzzi, Marcella; Hemmi, Adrian; Osterwalder, Jürg; Greber, Thomas (2014). Implantation length and thermal stability of interstitial Ar atoms in Boron Nitride Nanotents. ACS Nano, 8(1):1014-1021.
    • Iannuzzi, Marcella; Tran, Fabien; Widmer, Roland; Dienel, Thomas; Radican, Kevin; Ding, Yun; Hutter, Jürg; Gröning, Oliver (2014). Site-selective adsorption of phthalocyanine on h-BN/Rh(111) nanomesh. Physical Chemistry Chemical Physics (PCCP), 16(24):12374.
    • Bacle, Pauline; Seitsonen, Ari Paavo; Iannuzzi, Marcella; Hutter, Jürg (2014). Chemical Reactions on Metal-supported Hexagonal Boron Nitride Investigated with Density Functional Theory. CHIMIA International Journal for Chemistry, 68(9):596-601.
    • Luber, Sandra; Iannuzzi, Marcella; Hutter, Jürg (2014). Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane. Journal of Chemical Physics, 141(9):094503.
    • Adams, Donat J; Chappellet, Sabrina; Lincker, Frederic; Ibn-Elhaj, Mohammed; Watts, Benjamin; Iannuzzi, Marcella; Jung, Dubravka Sisak; Pignedoli, Carlo A; Passerone, Daniele (2014). Identifying Photoreaction Products in Cinnamate-Based Photoalignment Materials. Journal of Physical Chemistry C, 118(28):15422-15433.
    • Dienel, Thomas; Gomez-Diaz, Jaime; Seitsonen, Ari P; Widmer, Roland; Iannuzzi, Marcella; Radican, Kevin; Sachdev, Hermann; Muellen, Klaus; Hutter, Juerg; Groening, Oliver (2014). Dehalogenation and coupling of a polycyclic hydrocarbon on an atomically thin insulator. ACS Nano, 8(7):6571-6579.
    • Hutter, Juerg; Iannuzzi, Marcella; Schiffmann, Florian; VandeVondele, Joost (2014). CP2K: Atomistic simulations of condensed matter systems. Wiley Interdisciplinary Reviews. Computational Molecular Science, 4(1):15-25.

• 2013

  • Journal Article

    • Iannuzzi, Marcella; Kalichava, Irakli; Ma, Haifeng; Leake, Steven J; Zhou, Haitao; Li, Geng; Zhang, Yi; Bunk, Oliver; Gao, Hongjun; Hutter, Jürg; Willmott, Philip R; Greber, Thomas (2013). Moiré beatings in graphene on Ru(0001). Physical Review B, 88(12):125433.
    • Cun, Huanyao; Iannuzzi, Marcella; Hemmi, Adrian; Roth, Silvan; Osterwalder, Jürg; Greber, Thomas (2013). Immobilizing individual atoms beneath a corrugated single layer of boron nitride. Nano letters, 13(5):2098-2103.
    • Golze, Dorothea; Iannuzzi, Marcella; Nguyen, Manh-Thuong; Passerone, Daniele; Hutter, Juerg (2013). Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach. Journal of Chemical Theory and Computation, 9(11):5086-5097.
    • Totti, Federico; Rajaraman, Gopalan; Iannuzzi, Marcella; Sessoli, Roberta (2013). Computational studies on SAMs of {Mn-6} SMMs on Au(111): Do properties change upon grafting?. Journal of Physical Chemistry C, 117(14):7186-7190.
    • Koitz, Ralph; Seitsonen, Ari P; Iannuzzi, Marcella; Hutter, Juerg (2013). Structural and electronic properties of a large-scale Moiré pattern of hexagonal boron nitride on Cu(111) studied with density functional theory. Nanoscale, 5(12):5589-5595.
    • Hahn, Konstanze R; Iannuzzi, Marcella; Seitsonen, Ari P; Hutter, Juerg (2013). Coverage Effect of the CO2 Adsorption Mechanisms on CeO2(111) by First Principles Analysis. Journal of Physical Chemistry C, 117(4):1701-1711.
    • Gomez Diaz, Jaime; Ding, Yun; Koitz, Ralph; Seitsonen, Ari P; Iannuzzi, Marcella; Hutter, Juerg (2013). Hexagonal boron nitride on transition metal surfaces. Theoretical Chemistry Accounts, 132(4):1350.

• 2012

  • Journal Article

    • Valles-Pardo, Jose Luis; Guijt, Marieke C; Iannuzzi, Marcella; Joya, Khurram S; de Groot, Huub J M; Buda, Francesco (2012). Ab initio molecular dynamics study of water oxidation reaction pathways in Mono-Ru catalysts. ChemPhysChem, 13(1):140-146.

Pagination