Publications

ZORA Publication List

Publications

• 2019

  • Journal Article

    • Vaz da Cruz, Vinícius; Gel’mukhanov, Faris; Eckert, Sebastian; Iannuzzi, Marcella; Ertan, Emelie; Pietzsch, Annette; Couto, Rafael C; Niskanen, Johannes; Fondell, Mattis; Dantz, Marcus; Schmitt, Thorsten; Lu, Xingye; McNally, Daniel; Jay, Raphael M; Kimberg, Victor; Föhlisch, Alexander; Odelius, Michael (2019). Probing hydrogen bond strength in liquid water by resonant inelastic X-ray scattering. Nature Communications, 10(1):1013.
    • Alberto, Roger; Iannuzzi, Marcella; Gurdal, Yeliz; Probst, Benjamin (2019). [Co II(BPyPy₂COH)(OH₂)₂] 2+: A Catalytic Pourbaix Diagram and AIMD Simulations on Four Key Intermediates. CHIMIA International Journal for Chemistry, 73(11):906-912.
    • Zabka, Wolf-Dietrich; Musso, Tiziana; Mosberger, Mathias; Novotny, Zbynek; Totani, Roberta; Iannuzzi, Marcella; Probst, Benjamin; Alberto, Roger; Osterwalder, Jürg (2019). Comparative Study of the Different Anchoring of Organometallic Dyes on Ultrathin Alumina. Journal of Physical Chemistry C, 123(36):22250-22260.
    • Hemmi, Adrian; Cun, Huanyao; Tocci, Gabriele; Epprecht, Adrian; Stel, Bart; Lingenfelder, Magalí; de Lima, Luis Henrique; Muntwiler, Matthias; Osterwalder, Jürg; Iannuzzi, Marcella; Greber, Thomas (2019). Catalyst Proximity-Induced Functionalization of h-BN with Quat Derivatives. Nano letters, 19(9):5998-6004.
    • Bonomi, Massimiliano; Bussi, Giovanni; Camilloni, Carlo; Tribello, Gareth A; Banáš, Pavel; Barducci, Alessandro; Bernetti, Mattia; Bolhuis, Peter G; Bottaro, Sandro; Branduardi, Davide; Capelli, Riccardo; Carloni, Paolo; Ceriotti, Michele; Cesari, Andrea; Chen, Haochuan; Chen, Wei; Colizzi, Francesco; De, Sandip; De La Pierre, Marco; Donadio, Davide; Drobot, Viktor; Ensing, Bernd; Ferguson, Andrew L; Filizola, Marta; Fraser, James S; Fu, Haohao; Gasparotto, Piero; Gervasio, Francesco Luigi; Giberti, Federico; Gil-Ley, Alejandro; Giorgino, Toni; Heller, Gabriella T; Hocky, Glen M; Iannuzzi, Marcella; Invernizzi, Michele; Jelfs, Kim E; Jussupow, Alexander; Kirilin, Evgeny; Laio, Alessandro; Limongelli, Vittorio; et al (2019). Promoting transparency and reproducibility in enhanced molecular simulations. Nature Methods, 16(8):670-673.
    • Foppa, Lucas; Iannuzzi, Marcella; Copéret, Christophe; Comas-Vives, Aleix (2019). Facile Fischer–Tropsch Chain Growth from CH2 Monomers Enabled by the Dynamic CO Adlayer. ACS Catalysis, 9:6571-6582.
    • Foppa, Lucas; Iannuzzi, Marcella; Copéret, Christophe; Comas-Vives, Aleix (2019). CO methanation on ruthenium flat and stepped surfaces: Key role of H-transfers and entropy revealed by ab initio molecular dynamics. Journal of Catalysis, 371:270-275.
    • Staub, Ruben; Iannuzzi, Marcella; Khaliullin, Rustam Z; Steinmann, Stephan N (2019). Energy Decomposition Analysis for Metal Surface–Adsorbate Interactions by Block Localized Wave Functions. Journal of Chemical Theory and Computation, 15(1):265-275.
    • Wick-Joliat, René; Musso, Tiziana; Prabhakar, Rajiv Ramanujam; Löckinger, Johannes; Siol, Sebastian; Cui, Wei; Sévery, Laurent; Moehl, Thomas; Suh, Jihye; Hutter, Jürg; Iannuzzi, Marcella; Tilley, S David (2019). Stable and tunable phosphonic acid dipole layer for band edge engineering of photoelectrochemical and photovoltaic heterojunction devices. Energy & Environmental Science, 12(6):1901-1909.

• 2018

  • Journal Article

    • Lan, Jinggang; Hutter, Jürg; Iannuzzi, Marcella (2018). First-Principles Simulations of an Aqueous CO/Pt(111) Interface. Journal of Physical Chemistry C, 122(42):24068-24076.
    • Silva, Caio C; Iannuzzi, Marcella; Duncan, David A; Ryan, Paul T P; Clarke, Katherine T; Küchle, Johannes T; Cai, Jiaqi; Jolie, Wouter; Schlueter, Christoph; Lee, Tien-Lin; Busse, Carsten (2018). Valleys and Hills of Graphene on Ru(0001). Journal of Physical Chemistry C, 122(32):18554-18561.
    • Foppa, Lucas; Iannuzzi, Marcella; Copéret, Christophe; Comas-Vives, Aleix (2018). Adlayer Dynamics Drives CO Activation in Ru-Catalyzed Fischer–Tropsch Synthesis. ACS Catalysis, 8(8):6983-6992.
    • Paleček, David; Tek, Gökçen; Lan, Jinggang; Iannuzzi, Marcella; Hamm, Peter (2018). Characterization of the Platinum–Hydrogen Bond by Surface-Sensitive Time-Resolved Infrared Spectroscopy. Journal of Physical Chemistry Letters, (9):1254-1259.
    • Müller, Rafael J; Lan, Jinggang; Lienau, Karla; Moré, René; Triana, Carlos A; Iannuzzi, Marcella; Patzke, Greta R (2018). Monitoring surface transformations of metal carbodiimide water oxidation catalysts by operando XAS and Raman spectroscopy. Dalton Transactions, 47(31):10759-10766.
    • Musso, Tiziana; Caravati, Sebastiano; Hutter, Jürg; Iannuzzi, Marcella (2018). Second generation Car-Parrinello MD: application to the h-BN/Rh(111) nanomesh. European Physical Journal B : Condensed Matter and Complex Systems, 91(7):148.
    • Steinmann, Stephan N; Ferreira De Morais, Rodrigo; Götz, Andreas W; Fleurat-Lessard, Paul; Iannuzzi, Marcella; Sautet, Philippe; Michel, Carine (2018). Force Field for Water over Pt(111): Development, Assessment, and Comparison. Journal of Chemical Theory and Computation, 14(6):3238-3251.
    • Mondal, Arobendo; Gaultois, Michael W; Pell, Andrew J; Iannuzzi, Marcella; Grey, Clare P; Hutter, Jürg; Kaupp, Martin (2018). Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K. Journal of Chemical Theory and Computation, 14(1):377-394.

• 2017

  • Journal Article

    • Ekimova, Maria; Quevedo, Wilson; Szyc, Łukasz; Iannuzzi, Marcella; Wernet, Philippe; Odelius, Michael; Nibbering, Erik T J (2017). Aqueous Solvation of Ammonia and Ammonium: Probing Hydrogen Bond Motifs with FT-IR and Soft X-ray Spectroscopy. Journal of the American Chemical Society, 139(36):12773-12783.
    • Gurdal, Yeliz; Hutter, Jürg; Iannuzzi, Marcella (2017). Insight into (Co)Pyrphyrin Adsorption on Au(111): Effects of Herringbone Reconstruction and Dynamics of Metalation. Journal of Physical Chemistry C, 121(21):11416-11427.
    • Eckert, Sebastian; Niskanen, Johannes; Jay, Raphael M; Miedema, Piter S; Fondell, Mattis; Kennedy, Brian; Quevedo, Wilson; Iannuzzi, Marcella; Föhlisch, Alexander (2017). Valence orbitals and local bond dynamics around N atoms of histidine under X-ray irradiation. Physical Chemistry Chemical Physics (PCCP), 19(47):32091-32098.

Pagination