Publications

ZORA Publication List

Publications

• 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.
• 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.
• 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.
• Le, Jiabo; Iannuzzi, Marcella; Cuesta, Angel; Cheng, Jun (2017). Determining potentials of zero charge of metal electrodes versus the standard hydrogen electrode from density-functional-theory-based molecular dynamics. Physical Review Letters, 119(1):016801.
• Golze, Dorothea; Benedikter, Niels; Iannuzzi, Marcella; Wilhelm, Jan; Hutter, Jürg (2017). Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals. Journal of Chemical Physics, 146(3):034105.
• Ertan, Emelie; Kimberg, Victor; Gel'mukhanov, Faris; Hennies, Franz; Rubensson, Jan-Erik; Schmitt, Thorsten; Strocov, Vladimir N; Zhou, Kejin; Iannuzzi, Marcella; Föhlisch, Alexander; Odelius, Michael; Pietzsch, Annette (2017). Theoretical simulations of oxygen K -edge resonant inelastic x-ray scattering of kaolinite. Physical review. B, 95(14):144301.
• Golze, Dorothea; Iannuzzi, Marcella; Hutter, Jürg (2017). Local Fitting of the Kohn–Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations. Journal of Chemical Theory and Computation, 13(5):2202-2214.
• Barman, Samir; Remhof, Arndt; Koitz, Ralph; Iannuzzi, Marcella; Blacque, Olivier; Yan, Yigang; Fox, Thomas; Hutter, Jürg; Züttel, Andreas; Berke, Heinz (2017). Post-Synthesis Amine Borane Functionalization of a Metal-Organic Framework and Its Unusual Chemical Hydrogen Release Phenomenon. Chemistry - A European Journal, 23(37):8823-8828.

Pagination